------------------------------------------------------- Amber 18 PMEMD 2018 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 18 | Run on 06/30/2018 at 21:07:08 | Executable path: /nodes/isengard/home/cruzeiro/amber/bin/pmemd.cuda | Working directory: /nodes/isengard/home/cruzeiro/amber_web/tutorials/advanced/tutorial33/files | Hostname: mordor [-O]verwriting output File Assignments: | MDIN: prod.explicit.mdin | MDOUT: mp8_es.prod.mdout | INPCRD: mp8_es.equi2.rst7 | PARM: mp8_es.new.prmtop | RESTRT: mp8_es.prod.rst7 | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mp8_es.prod.nc | MDINFO: mp8_es.prod.mdinfo | MDFRC: mdfrc Here is the input file: Production Stage in Explicit Solvent at pH 7.0 and redox potential -203 mV &cntrl icnstph=2, ! Switch for constant pH (=2, explicit solvent) ntcnstph=100, ! Protonation state change attempt every ntcnstph steps ntrelax=100, ! Number of relaxation steps after a successful protonation solvph=7.0, ! Solvent pH icnste=2, ! Switch for constant redox potential (=2, explicit solvent) ntcnste=100, ! Protonation state change attempt every ntcnste steps ntrelaxe=100, ! Number of relaxation steps after a successful redox state solve=-0.203, ! Solvent redox potential (in Volts) ntt=3, ! Temperature scaling (=3, Langevin dynamics) gamma_ln=2.0, ! Collision frequency of the Langevin dynamics in ps-1 ntc=2, ! SHAKE constraints (=2, hydrogen bond lengths constrained) ntf=2, ! Force evaluation (=2, hydrogen bond interactions omitted) ntb=1, ! Boundaries (=1, constant volume) cut=8.0, ! Cutoff dt=0.002, ! The time step in picoseconds nstlim=20000000, ! Number of MD steps to be performed ig=-1, ! Random seed (=-1, get a number from current date and time) ntwr=10000, ! Restart file written every ntwr steps ntwx=10000, ! Trajectory file written every ntwx steps ntpr=10000, ! The mdout and mdinfo files written every ntpr steps ioutfm=1, ! Trajectory file format (=1, Binary NetCDF) iwrap=1, ! Translate water molecules into the original simulation box igb=0, ! GB model (=0, explicit solvent) saltcon=0.1, ! Salt concentration irest=1, ! Flag to restart the simulation ntx=5, ! Initial condition (=5, coord. and veloc. read from the inp / Note: ig = -1. Setting random seed to 902886 based on wallclock time in microseconds. | irandom = 1, using AMBER's internal random number generator (default). |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 18.0.0 | | 03/25/2018 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | Version 18 performance extensions by: | David Cerutti (Rutgers) | | Precision model in use: | [SPFP] - Single Precision Forces, 64-bit Fixed Point | Accumulation. (Default) | |-------------------------------------------------------- |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version | of AMBER, please cite the following in addition to | the regular AMBER citations: | | - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan | Poole; Scott Le Grand; Ross C. Walker "Routine | microsecond molecular dynamics simulations with | AMBER - Part II: Particle Mesh Ewald", J. Chem. | Theory Comput., 2013, 9 (9), pp3878-3888, | DOI: 10.1021/ct400314y. | | - Andreas W. Goetz; Mark J. Williamson; Dong Xu; | Duncan Poole; Scott Le Grand; Ross C. Walker | "Routine microsecond molecular dynamics simulations | with AMBER - Part I: Generalized Born", J. Chem. | Theory Comput., 2012, 8 (5), pp1542-1555. | | - Scott Le Grand; Andreas W. Goetz; Ross C. Walker | "SPFP: Speed without compromise - a mixed precision | model for GPU accelerated molecular dynamics | simulations.", Comp. Phys. Comm., 2013, 184 | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | | When publishing work that utilized the CUDA version | of Constant pH MD please cite the following in | addition to the regular AMBER GPU citations: | | - Daniel J. Mermelstein; J. Andrew McCammon; Ross C. Walker | "pH dependent conformational dynamics of Beta-secretase 1: | a molecular dynamics study". | J. Chem. Theory Comput., 2018, in review. | | | When publishing work that utilized the CUDA version | of Constant Redox Potential MD please cite the | following in addition to the regular AMBER GPU citations: | | - Vinicius Wilian D. Cruzeiro; Marcos S. Amaral; Adrian E. Roitberg | "Redox Potential Replica Exchange Molecular Dynamics at Constant | pH in AMBER: Implementation, Validation and Application". | J. Chem. Phys., 2018, in review. | | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA_VISIBLE_DEVICES: 0 | CUDA Capable Devices Detected: 1 | CUDA Device ID in use: 0 | CUDA Device Name: GeForce GTX 1080 Ti | CUDA Device Global Mem Size: 11178 MB | CUDA Device Num Multiprocessors: 28 | CUDA Device Core Freq: 1.58 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 18.767 | New format PARM file being parsed. | Version = 1.000 Date = 06/19/18 Time = 19:55:46 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | INFO: Reading atomic numbers from topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting box info from netcdf restart file NATOM = 7403 NTYPES = 16 NBONH = 7279 MBONA = 133 NTHETH = 247 MTHETA = 206 NPHIH = 450 MPHIA = 440 NHPARM = 0 NPARM = 0 NNB = 10906 NRES = 2406 NBONA = 133 NTHETA = 206 NPHIA = 440 NUMBND = 37 NUMANG = 83 NPTRA = 37 NATYP = 26 NPHB = 1 IFBOX = 2 NMXRS = 87 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are H(N)-modified Bondi radii (mbondi2) |reading charge increments from file: mp8_es.cpin |reading charge increments from file: mp8_es.cein | Coordinate Index Table dimensions: 9 9 9 | Direct force subcell size = 5.1077 5.1077 5.1077 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 10000, ntrx = 1, ntwr = 10000 iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 saltcon = 0.10000, offset = 0.09000, gbalpha= 0.80000 gbbeta = 0.00000, gbgamma = 2.90912, surften = 0.00500 rdt = 0.00000, rgbmax = 25.00000 extdiel = 78.50000 alpb = 0 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 20000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 902886 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 Constant pH options: icnstph = 2 ntcnstph = 100 solvph = 7.00000 ntrelax = 100 mccycles = 1 Constant Redox potential options: icnste = 2 ntcnste = 100 solve = -0.20300 ntrelaxe = 100 mccycles = 1 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 10000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 45.970 Box Y = 45.970 Box Z = 45.970 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 48 NFFT2 = 48 NFFT3 = 48 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 31000.000 ps Number of triangulated 3-point waters found: 2388 Sum of charges from parm topology file = -0.00000001 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 388674 | Integers 277614 | Nonbonded Pairs Initial Allocation: 1236486 | GPU memory information (estimate): | KB of GPU memory in use: 0 | KB of CPU memory in use: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 10000 TIME(PS) = 31020.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -18889.4721 EKtot = 4498.0005 EPtot = -23387.4726 BOND = 40.9462 ANGLE = 155.3507 DIHED = 112.9740 1-4 NB = 34.4377 1-4 EEL = 542.7845 VDWAALS = 3274.3600 EELEC = -27548.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 20000 TIME(PS) = 31040.000 TEMP(K) = 295.29 PRESS = 0.0 Etot = -18828.3188 EKtot = 4380.4990 EPtot = -23208.8178 BOND = 48.9746 ANGLE = 150.1045 DIHED = 116.2276 1-4 NB = 36.1835 1-4 EEL = 576.0569 VDWAALS = 3345.7474 EELEC = -27482.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 30000 TIME(PS) = 31060.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -18671.7962 EKtot = 4504.5889 EPtot = -23176.3851 BOND = 42.6262 ANGLE = 147.7031 DIHED = 93.8723 1-4 NB = 36.0580 1-4 EEL = 574.5607 VDWAALS = 3110.7464 EELEC = -27181.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 40000 TIME(PS) = 31080.000 TEMP(K) = 305.68 PRESS = 0.0 Etot = -18812.9020 EKtot = 4534.5640 EPtot = -23347.4660 BOND = 43.7813 ANGLE = 135.9274 DIHED = 104.1972 1-4 NB = 31.4490 1-4 EEL = 496.3404 VDWAALS = 3104.8013 EELEC = -27263.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 50000 TIME(PS) = 31100.000 TEMP(K) = 306.17 PRESS = 0.0 Etot = -18617.0810 EKtot = 4541.8906 EPtot = -23158.9716 BOND = 53.0384 ANGLE = 139.0358 DIHED = 107.0303 1-4 NB = 34.1062 1-4 EEL = 547.2336 VDWAALS = 3180.5333 EELEC = -27219.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 60000 TIME(PS) = 31120.000 TEMP(K) = 306.75 PRESS = 0.0 Etot = -18632.8494 EKtot = 4550.5059 EPtot = -23183.3552 BOND = 62.0890 ANGLE = 149.5442 DIHED = 106.7686 1-4 NB = 28.5133 1-4 EEL = 542.0782 VDWAALS = 3270.1329 EELEC = -27342.4815 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 70000 TIME(PS) = 31140.000 TEMP(K) = 296.30 PRESS = 0.0 Etot = -18909.0464 EKtot = 4395.4829 EPtot = -23304.5293 BOND = 45.6602 ANGLE = 160.8190 DIHED = 108.1397 1-4 NB = 34.1847 1-4 EEL = 490.7880 VDWAALS = 3320.4219 EELEC = -27464.5427 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 80000 TIME(PS) = 31160.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -18684.8081 EKtot = 4475.2603 EPtot = -23160.0684 BOND = 49.5870 ANGLE = 152.6850 DIHED = 115.5806 1-4 NB = 34.1081 1-4 EEL = 551.3653 VDWAALS = 3385.3548 EELEC = -27448.7492 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 90000 TIME(PS) = 31180.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -18648.0294 EKtot = 4484.6562 EPtot = -23132.6857 BOND = 48.0037 ANGLE = 144.3236 DIHED = 107.0727 1-4 NB = 33.6924 1-4 EEL = 549.9480 VDWAALS = 3266.2648 EELEC = -27281.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 100000 TIME(PS) = 31200.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -18690.7452 EKtot = 4497.1348 EPtot = -23187.8800 BOND = 41.9791 ANGLE = 145.5293 DIHED = 109.8978 1-4 NB = 35.4994 1-4 EEL = 505.6267 VDWAALS = 3204.3902 EELEC = -27230.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 110000 TIME(PS) = 31220.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -18780.6289 EKtot = 4507.5591 EPtot = -23288.1880 BOND = 51.1138 ANGLE = 175.9958 DIHED = 101.8603 1-4 NB = 35.1254 1-4 EEL = 481.0829 VDWAALS = 3179.9074 EELEC = -27313.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 120000 TIME(PS) = 31240.000 TEMP(K) = 293.17 PRESS = 0.0 Etot = -18746.0502 EKtot = 4348.9658 EPtot = -23095.0161 BOND = 44.5568 ANGLE = 144.1283 DIHED = 102.4960 1-4 NB = 35.1193 1-4 EEL = 554.1250 VDWAALS = 3211.3443 EELEC = -27186.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 130000 TIME(PS) = 31260.000 TEMP(K) = 296.69 PRESS = 0.0 Etot = -18882.6974 EKtot = 4401.1406 EPtot = -23283.8381 BOND = 53.5923 ANGLE = 157.7687 DIHED = 110.0342 1-4 NB = 31.6381 1-4 EEL = 580.5527 VDWAALS = 3291.4575 EELEC = -27508.8816 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 140000 TIME(PS) = 31280.000 TEMP(K) = 294.99 PRESS = 0.0 Etot = -18884.1532 EKtot = 4376.0649 EPtot = -23260.2182 BOND = 47.2982 ANGLE = 145.9386 DIHED = 106.1411 1-4 NB = 32.0189 1-4 EEL = 443.4889 VDWAALS = 3295.1021 EELEC = -27330.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 150000 TIME(PS) = 31300.000 TEMP(K) = 294.53 PRESS = 0.0 Etot = -18847.5680 EKtot = 4369.1411 EPtot = -23216.7091 BOND = 42.9395 ANGLE = 161.2389 DIHED = 110.2813 1-4 NB = 34.3167 1-4 EEL = 544.9822 VDWAALS = 3274.7719 EELEC = -27385.2396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 160000 TIME(PS) = 31320.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -18820.9445 EKtot = 4465.0454 EPtot = -23285.9899 BOND = 46.9274 ANGLE = 165.7388 DIHED = 114.5059 1-4 NB = 31.2503 1-4 EEL = 489.5750 VDWAALS = 3236.9658 EELEC = -27370.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 170000 TIME(PS) = 31340.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -18925.6688 EKtot = 4448.4404 EPtot = -23374.1092 BOND = 40.9611 ANGLE = 141.3689 DIHED = 114.5084 1-4 NB = 32.2619 1-4 EEL = 523.7260 VDWAALS = 3327.6444 EELEC = -27554.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 180000 TIME(PS) = 31360.000 TEMP(K) = 304.63 PRESS = 0.0 Etot = -18779.3017 EKtot = 4519.0552 EPtot = -23298.3568 BOND = 50.4338 ANGLE = 151.5893 DIHED = 103.9238 1-4 NB = 33.7651 1-4 EEL = 491.6742 VDWAALS = 3300.7442 EELEC = -27430.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67030 37.53407 wrapping first mol.: 30.64644 -21.67030 37.53407 NSTEP = 190000 TIME(PS) = 31380.000 TEMP(K) = 299.60 PRESS = 0.0 Etot = -18782.8845 EKtot = 4444.3672 EPtot = -23227.2517 BOND = 36.1825 ANGLE = 156.2975 DIHED = 103.0100 1-4 NB = 34.1977 1-4 EEL = 493.6665 VDWAALS = 3327.4013 EELEC = -27378.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67030 37.53407 wrapping first mol.: 30.64644 -21.67030 37.53407 NSTEP = 200000 TIME(PS) = 31400.000 TEMP(K) = 298.35 PRESS = 0.0 Etot = -18899.3863 EKtot = 4425.8745 EPtot = -23325.2608 BOND = 48.0159 ANGLE = 149.9739 DIHED = 106.1102 1-4 NB = 33.8109 1-4 EEL = 488.1581 VDWAALS = 3265.2679 EELEC = -27416.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67030 37.53407 wrapping first mol.: 30.64644 -21.67030 37.53407 NSTEP = 210000 TIME(PS) = 31420.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18664.0707 EKtot = 4462.4731 EPtot = -23126.5439 BOND = 64.3630 ANGLE = 156.6987 DIHED = 116.7137 1-4 NB = 34.4487 1-4 EEL = 515.1373 VDWAALS = 3265.8659 EELEC = -27279.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 220000 TIME(PS) = 31440.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -18750.8973 EKtot = 4501.1396 EPtot = -23252.0370 BOND = 45.0221 ANGLE = 156.1281 DIHED = 103.6605 1-4 NB = 32.2874 1-4 EEL = 493.5158 VDWAALS = 3332.5240 EELEC = -27415.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 230000 TIME(PS) = 31460.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -18752.3048 EKtot = 4457.9556 EPtot = -23210.2604 BOND = 53.8364 ANGLE = 153.8913 DIHED = 109.5504 1-4 NB = 33.2611 1-4 EEL = 535.6451 VDWAALS = 3340.3345 EELEC = -27436.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 240000 TIME(PS) = 31480.000 TEMP(K) = 305.97 PRESS = 0.0 Etot = -18806.2869 EKtot = 4538.8330 EPtot = -23345.1200 BOND = 41.2828 ANGLE = 157.8709 DIHED = 111.4086 1-4 NB = 36.2867 1-4 EEL = 485.4062 VDWAALS = 3328.4140 EELEC = -27505.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 250000 TIME(PS) = 31500.000 TEMP(K) = 304.90 PRESS = 0.0 Etot = -18840.8453 EKtot = 4523.0620 EPtot = -23363.9073 BOND = 38.3467 ANGLE = 149.4593 DIHED = 102.2502 1-4 NB = 35.7199 1-4 EEL = 496.4171 VDWAALS = 3303.8695 EELEC = -27489.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 260000 TIME(PS) = 31520.000 TEMP(K) = 307.24 PRESS = 0.0 Etot = -18731.7781 EKtot = 4557.6816 EPtot = -23289.4598 BOND = 49.4252 ANGLE = 158.3496 DIHED = 106.3913 1-4 NB = 35.3317 1-4 EEL = 530.2428 VDWAALS = 3233.0381 EELEC = -27402.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 270000 TIME(PS) = 31540.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -18744.7455 EKtot = 4501.2070 EPtot = -23245.9525 BOND = 40.8528 ANGLE = 161.2762 DIHED = 108.8593 1-4 NB = 27.6669 1-4 EEL = 437.3358 VDWAALS = 3171.0483 EELEC = -27192.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 280000 TIME(PS) = 31560.000 TEMP(K) = 290.83 PRESS = 0.0 Etot = -18918.0332 EKtot = 4314.3223 EPtot = -23232.3555 BOND = 40.4745 ANGLE = 156.8395 DIHED = 110.3991 1-4 NB = 31.8118 1-4 EEL = 432.2118 VDWAALS = 3118.5912 EELEC = -27122.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 290000 TIME(PS) = 31580.000 TEMP(K) = 291.51 PRESS = 0.0 Etot = -19019.7427 EKtot = 4324.3638 EPtot = -23344.1065 BOND = 33.0984 ANGLE = 154.6045 DIHED = 118.6406 1-4 NB = 36.9975 1-4 EEL = 497.9273 VDWAALS = 3299.6033 EELEC = -27484.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 300000 TIME(PS) = 31600.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -18716.8867 EKtot = 4459.2378 EPtot = -23176.1245 BOND = 58.4310 ANGLE = 153.3121 DIHED = 107.7266 1-4 NB = 34.2858 1-4 EEL = 487.9320 VDWAALS = 3377.2551 EELEC = -27395.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 310000 TIME(PS) = 31620.000 TEMP(K) = 297.65 PRESS = 0.0 Etot = -18796.9150 EKtot = 4415.5103 EPtot = -23212.4253 BOND = 40.5435 ANGLE = 154.5633 DIHED = 104.8230 1-4 NB = 39.0762 1-4 EEL = 526.1617 VDWAALS = 3307.5020 EELEC = -27385.0951 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 320000 TIME(PS) = 31640.000 TEMP(K) = 305.25 PRESS = 0.0 Etot = -18746.7903 EKtot = 4528.1807 EPtot = -23274.9710 BOND = 41.3429 ANGLE = 141.3342 DIHED = 106.5676 1-4 NB = 35.5813 1-4 EEL = 549.6548 VDWAALS = 3267.0063 EELEC = -27416.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 330000 TIME(PS) = 31660.000 TEMP(K) = 297.25 PRESS = 0.0 Etot = -18948.3273 EKtot = 4409.5713 EPtot = -23357.8986 BOND = 45.5861 ANGLE = 153.0844 DIHED = 112.9945 1-4 NB = 34.9375 1-4 EEL = 588.3795 VDWAALS = 3403.7168 EELEC = -27696.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 340000 TIME(PS) = 31680.000 TEMP(K) = 294.56 PRESS = 0.0 Etot = -18867.5964 EKtot = 4369.6309 EPtot = -23237.2272 BOND = 45.8614 ANGLE = 138.5234 DIHED = 115.7280 1-4 NB = 38.2609 1-4 EEL = 527.4876 VDWAALS = 3326.5852 EELEC = -27429.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 350000 TIME(PS) = 31700.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -18868.7024 EKtot = 4481.8560 EPtot = -23350.5584 BOND = 40.5353 ANGLE = 152.6848 DIHED = 107.9350 1-4 NB = 32.5762 1-4 EEL = 529.2099 VDWAALS = 3302.6166 EELEC = -27516.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 360000 TIME(PS) = 31720.000 TEMP(K) = 299.22 PRESS = 0.0 Etot = -18788.6072 EKtot = 4438.7080 EPtot = -23227.3152 BOND = 52.0616 ANGLE = 144.2326 DIHED = 120.5527 1-4 NB = 38.4180 1-4 EEL = 497.4840 VDWAALS = 3124.1251 EELEC = -27204.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 370000 TIME(PS) = 31740.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -18647.4960 EKtot = 4499.9932 EPtot = -23147.4892 BOND = 46.4621 ANGLE = 154.7617 DIHED = 112.7711 1-4 NB = 36.9666 1-4 EEL = 505.5862 VDWAALS = 3171.9492 EELEC = -27175.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 380000 TIME(PS) = 31760.000 TEMP(K) = 304.43 PRESS = 0.0 Etot = -18647.8408 EKtot = 4515.9829 EPtot = -23163.8237 BOND = 46.4945 ANGLE = 152.8396 DIHED = 109.8024 1-4 NB = 34.2357 1-4 EEL = 553.4567 VDWAALS = 3241.0069 EELEC = -27301.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 390000 TIME(PS) = 31780.000 TEMP(K) = 297.31 PRESS = 0.0 Etot = -18864.0230 EKtot = 4410.4102 EPtot = -23274.4331 BOND = 48.9632 ANGLE = 159.3420 DIHED = 113.1258 1-4 NB = 33.0431 1-4 EEL = 542.7897 VDWAALS = 3280.4163 EELEC = -27452.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 400000 TIME(PS) = 31800.000 TEMP(K) = 305.64 PRESS = 0.0 Etot = -18788.0219 EKtot = 4534.0464 EPtot = -23322.0683 BOND = 45.1694 ANGLE = 157.0294 DIHED = 110.7540 1-4 NB = 29.4432 1-4 EEL = 489.6822 VDWAALS = 3143.6400 EELEC = -27297.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 410000 TIME(PS) = 31820.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -18806.3717 EKtot = 4460.1514 EPtot = -23266.5230 BOND = 55.3592 ANGLE = 144.2222 DIHED = 118.8048 1-4 NB = 32.4775 1-4 EEL = 603.8423 VDWAALS = 3138.1371 EELEC = -27359.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 420000 TIME(PS) = 31840.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -18785.5376 EKtot = 4485.3232 EPtot = -23270.8608 BOND = 42.2237 ANGLE = 153.4079 DIHED = 111.1422 1-4 NB = 36.9784 1-4 EEL = 556.5338 VDWAALS = 3287.2956 EELEC = -27458.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 430000 TIME(PS) = 31860.000 TEMP(K) = 304.23 PRESS = 0.0 Etot = -18779.1430 EKtot = 4513.0098 EPtot = -23292.1528 BOND = 47.1424 ANGLE = 159.2238 DIHED = 111.1053 1-4 NB = 32.6457 1-4 EEL = 489.1961 VDWAALS = 3267.1129 EELEC = -27398.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 440000 TIME(PS) = 31880.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -18872.6534 EKtot = 4445.4082 EPtot = -23318.0616 BOND = 47.0330 ANGLE = 153.7257 DIHED = 113.7704 1-4 NB = 31.7655 1-4 EEL = 492.2260 VDWAALS = 3422.9299 EELEC = -27579.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 450000 TIME(PS) = 31900.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -18777.3649 EKtot = 4450.6865 EPtot = -23228.0514 BOND = 52.7735 ANGLE = 151.6578 DIHED = 101.1718 1-4 NB = 35.2545 1-4 EEL = 494.1519 VDWAALS = 3413.4811 EELEC = -27476.5421 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 460000 TIME(PS) = 31920.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -18764.0422 EKtot = 4466.8442 EPtot = -23230.8865 BOND = 40.9043 ANGLE = 151.0973 DIHED = 120.4686 1-4 NB = 38.5877 1-4 EEL = 591.1801 VDWAALS = 3324.8059 EELEC = -27497.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 470000 TIME(PS) = 31940.000 TEMP(K) = 304.82 PRESS = 0.0 Etot = -18780.7056 EKtot = 4521.8198 EPtot = -23302.5254 BOND = 43.7953 ANGLE = 168.4745 DIHED = 111.9958 1-4 NB = 36.8612 1-4 EEL = 489.0085 VDWAALS = 3258.9285 EELEC = -27411.5893 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 480000 TIME(PS) = 31960.000 TEMP(K) = 310.88 PRESS = 0.0 Etot = -18735.2118 EKtot = 4611.6890 EPtot = -23346.9008 BOND = 45.0405 ANGLE = 157.8196 DIHED = 106.4186 1-4 NB = 31.2968 1-4 EEL = 532.6569 VDWAALS = 3290.0868 EELEC = -27510.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 490000 TIME(PS) = 31980.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -18822.3355 EKtot = 4473.2949 EPtot = -23295.6304 BOND = 46.4290 ANGLE = 164.5924 DIHED = 107.4210 1-4 NB = 35.7817 1-4 EEL = 554.2054 VDWAALS = 3236.7948 EELEC = -27440.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 500000 TIME(PS) = 32000.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -18684.7702 EKtot = 4480.0303 EPtot = -23164.8004 BOND = 48.4829 ANGLE = 161.8492 DIHED = 106.3404 1-4 NB = 38.0187 1-4 EEL = 526.9362 VDWAALS = 3387.5714 EELEC = -27433.9993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 510000 TIME(PS) = 32020.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -18838.4932 EKtot = 4504.7920 EPtot = -23343.2852 BOND = 37.2757 ANGLE = 157.8105 DIHED = 109.0028 1-4 NB = 39.2222 1-4 EEL = 495.2686 VDWAALS = 3155.5988 EELEC = -27337.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 520000 TIME(PS) = 32040.000 TEMP(K) = 295.89 PRESS = 0.0 Etot = -18841.5288 EKtot = 4389.3325 EPtot = -23230.8613 BOND = 39.0819 ANGLE = 149.5861 DIHED = 99.0333 1-4 NB = 35.1124 1-4 EEL = 483.9635 VDWAALS = 3270.9741 EELEC = -27308.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 530000 TIME(PS) = 32060.000 TEMP(K) = 307.49 PRESS = 0.0 Etot = -18662.8207 EKtot = 4561.4292 EPtot = -23224.2499 BOND = 51.6676 ANGLE = 151.6382 DIHED = 116.2297 1-4 NB = 35.6963 1-4 EEL = 525.8795 VDWAALS = 3232.0584 EELEC = -27337.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 540000 TIME(PS) = 32080.000 TEMP(K) = 295.72 PRESS = 0.0 Etot = -18841.8651 EKtot = 4386.7930 EPtot = -23228.6581 BOND = 43.6016 ANGLE = 152.8671 DIHED = 112.7776 1-4 NB = 34.2750 1-4 EEL = 496.5340 VDWAALS = 3171.1875 EELEC = -27239.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 550000 TIME(PS) = 32100.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -18794.7394 EKtot = 4502.5718 EPtot = -23297.3111 BOND = 37.3782 ANGLE = 142.0929 DIHED = 113.4514 1-4 NB = 39.9178 1-4 EEL = 445.7025 VDWAALS = 3197.6823 EELEC = -27273.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 560000 TIME(PS) = 32120.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -18805.8268 EKtot = 4416.1553 EPtot = -23221.9821 BOND = 49.7529 ANGLE = 149.3256 DIHED = 108.3286 1-4 NB = 36.6782 1-4 EEL = 584.8147 VDWAALS = 3320.6199 EELEC = -27471.5019 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 570000 TIME(PS) = 32140.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -18777.5481 EKtot = 4453.1909 EPtot = -23230.7390 BOND = 45.3510 ANGLE = 140.7245 DIHED = 108.5568 1-4 NB = 38.7176 1-4 EEL = 587.0453 VDWAALS = 3326.0554 EELEC = -27477.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 580000 TIME(PS) = 32160.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -18807.4206 EKtot = 4472.6724 EPtot = -23280.0930 BOND = 47.0841 ANGLE = 152.4266 DIHED = 111.4254 1-4 NB = 34.7802 1-4 EEL = 550.0298 VDWAALS = 3187.3417 EELEC = -27363.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 590000 TIME(PS) = 32180.000 TEMP(K) = 306.10 PRESS = 0.0 Etot = -18562.3495 EKtot = 4540.7778 EPtot = -23103.1273 BOND = 47.8329 ANGLE = 164.6988 DIHED = 106.1922 1-4 NB = 31.1642 1-4 EEL = 523.9275 VDWAALS = 3233.7596 EELEC = -27210.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 600000 TIME(PS) = 32200.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -18562.8085 EKtot = 4482.5977 EPtot = -23045.4062 BOND = 53.3574 ANGLE = 155.9338 DIHED = 114.6874 1-4 NB = 30.3058 1-4 EEL = 594.3175 VDWAALS = 3232.2038 EELEC = -27226.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 610000 TIME(PS) = 32220.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -18804.4854 EKtot = 4498.1631 EPtot = -23302.6485 BOND = 46.6938 ANGLE = 138.2524 DIHED = 109.3800 1-4 NB = 31.6646 1-4 EEL = 522.5796 VDWAALS = 3213.1425 EELEC = -27364.3615 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 620000 TIME(PS) = 32240.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -18723.9903 EKtot = 4517.2148 EPtot = -23241.2052 BOND = 46.4494 ANGLE = 152.0981 DIHED = 108.1333 1-4 NB = 32.7913 1-4 EEL = 495.3454 VDWAALS = 3381.5572 EELEC = -27457.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 630000 TIME(PS) = 32260.000 TEMP(K) = 297.26 PRESS = 0.0 Etot = -18751.4651 EKtot = 4409.7109 EPtot = -23161.1760 BOND = 51.9572 ANGLE = 142.3121 DIHED = 110.4205 1-4 NB = 35.1027 1-4 EEL = 492.7792 VDWAALS = 3329.4961 EELEC = -27323.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 640000 TIME(PS) = 32280.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -18660.0431 EKtot = 4478.7490 EPtot = -23138.7922 BOND = 50.9709 ANGLE = 146.0158 DIHED = 113.8889 1-4 NB = 32.1613 1-4 EEL = 524.6889 VDWAALS = 3278.8780 EELEC = -27285.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 650000 TIME(PS) = 32300.000 TEMP(K) = 299.75 PRESS = 0.0 Etot = -18759.6952 EKtot = 4446.5928 EPtot = -23206.2880 BOND = 45.7906 ANGLE = 152.8085 DIHED = 111.5802 1-4 NB = 33.7691 1-4 EEL = 535.5908 VDWAALS = 3168.6893 EELEC = -27254.5165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 660000 TIME(PS) = 32320.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -18694.2934 EKtot = 4514.9922 EPtot = -23209.2856 BOND = 42.1129 ANGLE = 156.3537 DIHED = 111.3044 1-4 NB = 35.9590 1-4 EEL = 555.3401 VDWAALS = 3100.9280 EELEC = -27211.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 670000 TIME(PS) = 32340.000 TEMP(K) = 306.49 PRESS = 0.0 Etot = -18668.4259 EKtot = 4546.5601 EPtot = -23214.9859 BOND = 51.5180 ANGLE = 157.9666 DIHED = 111.5748 1-4 NB = 35.6785 1-4 EEL = 583.3005 VDWAALS = 3364.9211 EELEC = -27519.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 680000 TIME(PS) = 32360.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -18676.4434 EKtot = 4516.8613 EPtot = -23193.3047 BOND = 42.6706 ANGLE = 155.7400 DIHED = 117.4730 1-4 NB = 34.1922 1-4 EEL = 584.0855 VDWAALS = 3241.3701 EELEC = -27368.8361 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 690000 TIME(PS) = 32380.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -18734.1226 EKtot = 4484.4409 EPtot = -23218.5635 BOND = 49.0505 ANGLE = 152.9961 DIHED = 111.9760 1-4 NB = 34.5261 1-4 EEL = 532.2113 VDWAALS = 3201.3074 EELEC = -27300.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 700000 TIME(PS) = 32400.000 TEMP(K) = 299.06 PRESS = 0.0 Etot = -18695.6190 EKtot = 4436.3594 EPtot = -23131.9784 BOND = 43.9044 ANGLE = 143.0282 DIHED = 108.2266 1-4 NB = 36.2743 1-4 EEL = 561.0999 VDWAALS = 3178.7857 EELEC = -27203.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 710000 TIME(PS) = 32420.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -18714.1465 EKtot = 4488.2441 EPtot = -23202.3906 BOND = 51.0947 ANGLE = 151.7141 DIHED = 111.1303 1-4 NB = 36.4318 1-4 EEL = 538.8535 VDWAALS = 3181.7736 EELEC = -27273.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 720000 TIME(PS) = 32440.000 TEMP(K) = 297.32 PRESS = 0.0 Etot = -18861.7851 EKtot = 4410.6133 EPtot = -23272.3984 BOND = 44.9122 ANGLE = 146.5221 DIHED = 102.8599 1-4 NB = 39.2714 1-4 EEL = 497.1914 VDWAALS = 3200.3265 EELEC = -27303.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 730000 TIME(PS) = 32460.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -18831.8897 EKtot = 4481.2676 EPtot = -23313.1573 BOND = 48.6149 ANGLE = 145.9552 DIHED = 112.9910 1-4 NB = 35.7331 1-4 EEL = 516.1762 VDWAALS = 3216.6812 EELEC = -27389.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 740000 TIME(PS) = 32480.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -18945.1240 EKtot = 4468.4878 EPtot = -23413.6118 BOND = 43.0880 ANGLE = 151.0645 DIHED = 101.5483 1-4 NB = 39.1584 1-4 EEL = 489.8534 VDWAALS = 3363.7676 EELEC = -27602.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 750000 TIME(PS) = 32500.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -18768.2381 EKtot = 4445.9409 EPtot = -23214.1790 BOND = 48.0635 ANGLE = 152.6405 DIHED = 108.9062 1-4 NB = 36.2245 1-4 EEL = 488.7290 VDWAALS = 3232.3156 EELEC = -27281.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 760000 TIME(PS) = 32520.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -18765.7602 EKtot = 4500.1577 EPtot = -23265.9179 BOND = 44.6482 ANGLE = 158.2408 DIHED = 104.6089 1-4 NB = 32.9608 1-4 EEL = 489.4702 VDWAALS = 3323.5399 EELEC = -27419.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 770000 TIME(PS) = 32540.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -18725.3560 EKtot = 4501.2573 EPtot = -23226.6133 BOND = 49.8374 ANGLE = 148.2734 DIHED = 118.6889 1-4 NB = 42.0813 1-4 EEL = 529.2840 VDWAALS = 3295.5314 EELEC = -27410.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 780000 TIME(PS) = 32560.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -18715.1208 EKtot = 4459.4419 EPtot = -23174.5627 BOND = 42.6310 ANGLE = 148.8458 DIHED = 109.3802 1-4 NB = 33.6890 1-4 EEL = 530.6799 VDWAALS = 3126.8890 EELEC = -27166.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 790000 TIME(PS) = 32580.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -18858.2951 EKtot = 4490.7471 EPtot = -23349.0422 BOND = 43.9166 ANGLE = 152.0166 DIHED = 108.5795 1-4 NB = 33.9338 1-4 EEL = 503.4494 VDWAALS = 3388.5139 EELEC = -27579.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 800000 TIME(PS) = 32600.000 TEMP(K) = 297.57 PRESS = 0.0 Etot = -18826.1907 EKtot = 4414.3057 EPtot = -23240.4964 BOND = 48.0341 ANGLE = 151.9569 DIHED = 106.1029 1-4 NB = 38.3152 1-4 EEL = 504.5174 VDWAALS = 3230.9984 EELEC = -27320.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 810000 TIME(PS) = 32620.000 TEMP(K) = 297.41 PRESS = 0.0 Etot = -18812.2525 EKtot = 4411.9478 EPtot = -23224.2003 BOND = 50.1782 ANGLE = 146.6432 DIHED = 110.3844 1-4 NB = 38.9011 1-4 EEL = 530.1840 VDWAALS = 3199.4564 EELEC = -27299.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 820000 TIME(PS) = 32640.000 TEMP(K) = 292.71 PRESS = 0.0 Etot = -18921.2916 EKtot = 4342.2354 EPtot = -23263.5269 BOND = 42.5568 ANGLE = 145.2395 DIHED = 110.0141 1-4 NB = 31.3137 1-4 EEL = 483.3107 VDWAALS = 3270.5427 EELEC = -27346.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 830000 TIME(PS) = 32660.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -18787.2545 EKtot = 4453.8145 EPtot = -23241.0689 BOND = 37.6649 ANGLE = 160.1614 DIHED = 117.7179 1-4 NB = 36.6704 1-4 EEL = 492.1485 VDWAALS = 3212.1727 EELEC = -27297.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 840000 TIME(PS) = 32680.000 TEMP(K) = 297.05 PRESS = 0.0 Etot = -19006.2508 EKtot = 4406.5649 EPtot = -23412.8157 BOND = 42.9958 ANGLE = 140.9649 DIHED = 112.5939 1-4 NB = 39.0639 1-4 EEL = 486.1413 VDWAALS = 3267.4571 EELEC = -27502.0327 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 850000 TIME(PS) = 32700.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -18749.0343 EKtot = 4447.0122 EPtot = -23196.0465 BOND = 53.7906 ANGLE = 155.6433 DIHED = 106.5369 1-4 NB = 35.0025 1-4 EEL = 533.2361 VDWAALS = 3238.7272 EELEC = -27318.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 860000 TIME(PS) = 32720.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -18816.4097 EKtot = 4485.9570 EPtot = -23302.3667 BOND = 39.3754 ANGLE = 139.1689 DIHED = 112.5421 1-4 NB = 32.5103 1-4 EEL = 497.3996 VDWAALS = 3301.9148 EELEC = -27425.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 870000 TIME(PS) = 32740.000 TEMP(K) = 293.93 PRESS = 0.0 Etot = -18876.9687 EKtot = 4360.2080 EPtot = -23237.1767 BOND = 42.2763 ANGLE = 153.3297 DIHED = 107.9820 1-4 NB = 32.1772 1-4 EEL = 544.5246 VDWAALS = 3081.5516 EELEC = -27199.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 880000 TIME(PS) = 32760.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -18802.2050 EKtot = 4457.8296 EPtot = -23260.0346 BOND = 37.1834 ANGLE = 171.6604 DIHED = 113.2690 1-4 NB = 37.8260 1-4 EEL = 579.0418 VDWAALS = 3242.9302 EELEC = -27441.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 890000 TIME(PS) = 32780.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -18862.4938 EKtot = 4470.8501 EPtot = -23333.3439 BOND = 42.0206 ANGLE = 155.2798 DIHED = 104.8333 1-4 NB = 37.0050 1-4 EEL = 544.5256 VDWAALS = 3163.2526 EELEC = -27380.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900000 TIME(PS) = 32800.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -18802.3393 EKtot = 4465.1406 EPtot = -23267.4799 BOND = 48.9426 ANGLE = 141.8829 DIHED = 107.5939 1-4 NB = 40.5106 1-4 EEL = 538.1315 VDWAALS = 3391.6533 EELEC = -27536.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 910000 TIME(PS) = 32820.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -18778.0631 EKtot = 4449.1807 EPtot = -23227.2438 BOND = 41.1338 ANGLE = 158.6771 DIHED = 117.5568 1-4 NB = 35.5183 1-4 EEL = 436.5323 VDWAALS = 3167.8128 EELEC = -27184.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 920000 TIME(PS) = 32840.000 TEMP(K) = 297.60 PRESS = 0.0 Etot = -18712.3721 EKtot = 4414.6655 EPtot = -23127.0376 BOND = 43.6007 ANGLE = 151.5061 DIHED = 97.1216 1-4 NB = 35.7111 1-4 EEL = 583.3265 VDWAALS = 3285.9120 EELEC = -27324.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 930000 TIME(PS) = 32860.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -18746.8101 EKtot = 4455.1455 EPtot = -23201.9556 BOND = 45.2018 ANGLE = 147.5152 DIHED = 92.7470 1-4 NB = 35.1553 1-4 EEL = 519.3729 VDWAALS = 3175.0391 EELEC = -27216.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 940000 TIME(PS) = 32880.000 TEMP(K) = 296.90 PRESS = 0.0 Etot = -18797.8140 EKtot = 4404.2622 EPtot = -23202.0762 BOND = 45.5168 ANGLE = 154.3856 DIHED = 114.0486 1-4 NB = 36.3779 1-4 EEL = 537.9166 VDWAALS = 3193.0849 EELEC = -27283.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 950000 TIME(PS) = 32900.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -18709.0067 EKtot = 4450.6782 EPtot = -23159.6849 BOND = 49.5918 ANGLE = 152.7612 DIHED = 107.4363 1-4 NB = 35.4149 1-4 EEL = 576.7265 VDWAALS = 3359.6874 EELEC = -27441.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 960000 TIME(PS) = 32920.000 TEMP(K) = 307.68 PRESS = 0.0 Etot = -18657.9166 EKtot = 4564.2002 EPtot = -23222.1168 BOND = 57.0065 ANGLE = 158.9066 DIHED = 109.7423 1-4 NB = 33.4179 1-4 EEL = 518.7600 VDWAALS = 3152.9898 EELEC = -27252.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 970000 TIME(PS) = 32940.000 TEMP(K) = 295.82 PRESS = 0.0 Etot = -18878.0736 EKtot = 4388.3354 EPtot = -23266.4091 BOND = 47.4691 ANGLE = 148.8722 DIHED = 108.1082 1-4 NB = 32.1132 1-4 EEL = 576.4800 VDWAALS = 3239.8911 EELEC = -27419.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 980000 TIME(PS) = 32960.000 TEMP(K) = 297.37 PRESS = 0.0 Etot = -18766.1958 EKtot = 4411.2441 EPtot = -23177.4400 BOND = 41.6654 ANGLE = 153.9578 DIHED = 111.8137 1-4 NB = 36.9747 1-4 EEL = 536.4297 VDWAALS = 3365.8736 EELEC = -27424.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67030 37.53407 wrapping first mol.: -15.32322 -21.67030 37.53407 NSTEP = 990000 TIME(PS) = 32980.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -18756.0610 EKtot = 4460.1611 EPtot = -23216.2222 BOND = 47.7205 ANGLE = 152.5393 DIHED = 108.6706 1-4 NB = 34.8511 1-4 EEL = 585.7793 VDWAALS = 3273.3978 EELEC = -27419.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1000000 TIME(PS) = 33000.000 TEMP(K) = 295.90 PRESS = 0.0 Etot = -18923.4721 EKtot = 4389.5405 EPtot = -23313.0126 BOND = 45.3971 ANGLE = 157.2902 DIHED = 112.5068 1-4 NB = 36.5384 1-4 EEL = 542.0938 VDWAALS = 3165.7168 EELEC = -27372.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67031 37.53407 wrapping first mol.: -30.64644 21.67031 37.53407 NSTEP = 1010000 TIME(PS) = 33020.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -18633.8920 EKtot = 4479.5029 EPtot = -23113.3949 BOND = 35.3362 ANGLE = 158.3935 DIHED = 119.8212 1-4 NB = 39.8610 1-4 EEL = 583.8010 VDWAALS = 3390.2130 EELEC = -27440.8208 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67031 37.53407 wrapping first mol.: 15.32322 21.67031 37.53407 NSTEP = 1020000 TIME(PS) = 33040.000 TEMP(K) = 297.72 PRESS = 0.0 Etot = -18938.2280 EKtot = 4416.4336 EPtot = -23354.6616 BOND = 51.6551 ANGLE = 144.0261 DIHED = 111.7219 1-4 NB = 36.9680 1-4 EEL = 432.0588 VDWAALS = 3287.5067 EELEC = -27418.5982 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67030 37.53407 wrapping first mol.: 30.64644 -21.67030 37.53407 NSTEP = 1030000 TIME(PS) = 33060.000 TEMP(K) = 299.36 PRESS = 0.0 Etot = -18791.3593 EKtot = 4440.8130 EPtot = -23232.1723 BOND = 38.8027 ANGLE = 148.8980 DIHED = 123.6748 1-4 NB = 31.8909 1-4 EEL = 439.1639 VDWAALS = 3255.1642 EELEC = -27269.7666 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1040000 TIME(PS) = 33080.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -18892.4231 EKtot = 4483.7681 EPtot = -23376.1912 BOND = 42.5509 ANGLE = 160.7203 DIHED = 107.9583 1-4 NB = 33.8788 1-4 EEL = 491.1497 VDWAALS = 3347.4510 EELEC = -27559.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1050000 TIME(PS) = 33100.000 TEMP(K) = 299.44 PRESS = 0.0 Etot = -18836.6142 EKtot = 4441.9941 EPtot = -23278.6083 BOND = 41.0163 ANGLE = 155.8291 DIHED = 112.1480 1-4 NB = 38.3325 1-4 EEL = 486.2193 VDWAALS = 3187.4204 EELEC = -27299.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1060000 TIME(PS) = 33120.000 TEMP(K) = 305.56 PRESS = 0.0 Etot = -18787.4150 EKtot = 4532.7705 EPtot = -23320.1856 BOND = 42.9989 ANGLE = 166.1791 DIHED = 116.8804 1-4 NB = 40.2897 1-4 EEL = 514.4782 VDWAALS = 3276.0601 EELEC = -27477.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1070000 TIME(PS) = 33140.000 TEMP(K) = 305.97 PRESS = 0.0 Etot = -18763.5815 EKtot = 4538.8203 EPtot = -23302.4018 BOND = 51.9114 ANGLE = 144.5489 DIHED = 104.7060 1-4 NB = 36.3488 1-4 EEL = 538.1930 VDWAALS = 3381.8580 EELEC = -27559.9680 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1080000 TIME(PS) = 33160.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -18733.1516 EKtot = 4486.7319 EPtot = -23219.8835 BOND = 50.5918 ANGLE = 147.7168 DIHED = 103.2762 1-4 NB = 38.7277 1-4 EEL = 582.1363 VDWAALS = 3280.3340 EELEC = -27422.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 43.34061 0.00000 wrapping first mol.: 30.64644 43.34061 0.00000 NSTEP = 1090000 TIME(PS) = 33180.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -18813.6874 EKtot = 4510.0391 EPtot = -23323.7265 BOND = 51.7630 ANGLE = 165.4066 DIHED = 107.3749 1-4 NB = 41.1213 1-4 EEL = 522.2588 VDWAALS = 3369.4459 EELEC = -27581.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 43.34061 0.00000 wrapping first mol.: 30.64644 43.34061 0.00000 NSTEP = 1100000 TIME(PS) = 33200.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -18732.4756 EKtot = 4513.6821 EPtot = -23246.1577 BOND = 48.9861 ANGLE = 156.7177 DIHED = 108.7149 1-4 NB = 37.7288 1-4 EEL = 501.0417 VDWAALS = 3270.1803 EELEC = -27369.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 43.34061 0.00000 wrapping first mol.: 30.64644 43.34061 0.00000 NSTEP = 1110000 TIME(PS) = 33220.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -18783.6620 EKtot = 4462.7085 EPtot = -23246.3705 BOND = 46.2650 ANGLE = 150.6493 DIHED = 102.8055 1-4 NB = 33.3993 1-4 EEL = 494.7205 VDWAALS = 3301.7306 EELEC = -27375.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1120000 TIME(PS) = 33240.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -18774.1757 EKtot = 4496.5869 EPtot = -23270.7626 BOND = 53.7583 ANGLE = 153.4427 DIHED = 106.0773 1-4 NB = 37.5079 1-4 EEL = 528.8974 VDWAALS = 3213.8921 EELEC = -27364.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 43.34061 0.00000 wrapping first mol.: 30.64644 43.34061 0.00000 NSTEP = 1130000 TIME(PS) = 33260.000 TEMP(K) = 305.74 PRESS = 0.0 Etot = -18645.7010 EKtot = 4535.4111 EPtot = -23181.1121 BOND = 41.2740 ANGLE = 153.4215 DIHED = 106.3585 1-4 NB = 33.7733 1-4 EEL = 531.2659 VDWAALS = 3210.2725 EELEC = -27257.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 43.34061 0.00000 wrapping first mol.: 30.64644 43.34061 0.00000 NSTEP = 1140000 TIME(PS) = 33280.000 TEMP(K) = 296.74 PRESS = 0.0 Etot = -18905.3508 EKtot = 4401.9609 EPtot = -23307.3117 BOND = 44.7812 ANGLE = 149.5633 DIHED = 106.2186 1-4 NB = 37.5685 1-4 EEL = 497.8321 VDWAALS = 3283.2808 EELEC = -27426.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1150000 TIME(PS) = 33300.000 TEMP(K) = 306.63 PRESS = 0.0 Etot = -18724.6640 EKtot = 4548.6719 EPtot = -23273.3359 BOND = 43.2014 ANGLE = 150.9643 DIHED = 104.4191 1-4 NB = 32.3451 1-4 EEL = 501.8494 VDWAALS = 3290.5362 EELEC = -27396.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1160000 TIME(PS) = 33320.000 TEMP(K) = 293.57 PRESS = 0.0 Etot = -18948.4465 EKtot = 4354.9961 EPtot = -23303.4426 BOND = 49.0497 ANGLE = 149.0122 DIHED = 108.9120 1-4 NB = 34.6443 1-4 EEL = 528.8216 VDWAALS = 3199.9686 EELEC = -27373.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1170000 TIME(PS) = 33340.000 TEMP(K) = 298.13 PRESS = 0.0 Etot = -18762.4200 EKtot = 4422.6211 EPtot = -23185.0411 BOND = 47.5481 ANGLE = 153.9723 DIHED = 111.2330 1-4 NB = 36.8663 1-4 EEL = 536.9793 VDWAALS = 3124.2669 EELEC = -27195.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1180000 TIME(PS) = 33360.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -18866.3777 EKtot = 4474.5703 EPtot = -23340.9480 BOND = 47.4862 ANGLE = 153.2878 DIHED = 102.5020 1-4 NB = 35.6564 1-4 EEL = 499.5651 VDWAALS = 3350.9881 EELEC = -27530.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1190000 TIME(PS) = 33380.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -18871.4754 EKtot = 4499.3174 EPtot = -23370.7928 BOND = 39.0368 ANGLE = 160.3846 DIHED = 110.2804 1-4 NB = 33.3851 1-4 EEL = 483.1460 VDWAALS = 3173.4562 EELEC = -27370.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1200000 TIME(PS) = 33400.000 TEMP(K) = 297.76 PRESS = 0.0 Etot = -18904.3171 EKtot = 4417.0205 EPtot = -23321.3376 BOND = 61.9415 ANGLE = 149.7850 DIHED = 110.0334 1-4 NB = 33.1939 1-4 EEL = 532.1401 VDWAALS = 3478.1169 EELEC = -27686.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1210000 TIME(PS) = 33420.000 TEMP(K) = 298.47 PRESS = 0.0 Etot = -18855.3402 EKtot = 4427.5933 EPtot = -23282.9335 BOND = 35.3426 ANGLE = 155.2926 DIHED = 105.9802 1-4 NB = 40.5408 1-4 EEL = 587.9719 VDWAALS = 3284.7457 EELEC = -27492.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1220000 TIME(PS) = 33440.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -18616.2469 EKtot = 4491.2510 EPtot = -23107.4979 BOND = 46.7242 ANGLE = 171.0436 DIHED = 119.3178 1-4 NB = 42.5781 1-4 EEL = 544.0353 VDWAALS = 3256.1103 EELEC = -27287.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1230000 TIME(PS) = 33460.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -18652.5874 EKtot = 4462.6841 EPtot = -23115.2714 BOND = 37.7637 ANGLE = 155.0071 DIHED = 118.3769 1-4 NB = 36.9025 1-4 EEL = 496.3307 VDWAALS = 3250.1621 EELEC = -27209.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1240000 TIME(PS) = 33480.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -18744.4866 EKtot = 4463.7026 EPtot = -23208.1893 BOND = 51.4059 ANGLE = 157.3076 DIHED = 99.6933 1-4 NB = 36.7849 1-4 EEL = 494.5308 VDWAALS = 3105.0709 EELEC = -27152.9826 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1250000 TIME(PS) = 33500.000 TEMP(K) = 295.20 PRESS = 0.0 Etot = -18808.3377 EKtot = 4379.1411 EPtot = -23187.4789 BOND = 43.9064 ANGLE = 147.2264 DIHED = 110.5570 1-4 NB = 34.4012 1-4 EEL = 576.5748 VDWAALS = 3411.3095 EELEC = -27511.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1260000 TIME(PS) = 33520.000 TEMP(K) = 308.86 PRESS = 0.0 Etot = -18636.2793 EKtot = 4581.7725 EPtot = -23218.0518 BOND = 42.7825 ANGLE = 142.1246 DIHED = 116.4876 1-4 NB = 37.0134 1-4 EEL = 554.0223 VDWAALS = 3378.5668 EELEC = -27489.0490 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1270000 TIME(PS) = 33540.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -18790.7094 EKtot = 4495.9136 EPtot = -23286.6229 BOND = 35.0818 ANGLE = 137.4949 DIHED = 119.4682 1-4 NB = 37.5146 1-4 EEL = 495.2194 VDWAALS = 3246.5634 EELEC = -27357.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1280000 TIME(PS) = 33560.000 TEMP(K) = 308.57 PRESS = 0.0 Etot = -18694.9511 EKtot = 4577.4873 EPtot = -23272.4384 BOND = 40.7067 ANGLE = 147.0666 DIHED = 111.5747 1-4 NB = 39.6052 1-4 EEL = 495.1286 VDWAALS = 3217.3487 EELEC = -27323.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1290000 TIME(PS) = 33580.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -18815.3139 EKtot = 4460.6304 EPtot = -23275.9443 BOND = 32.2697 ANGLE = 151.6662 DIHED = 108.0047 1-4 NB = 39.6092 1-4 EEL = 503.8865 VDWAALS = 3232.9735 EELEC = -27344.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1300000 TIME(PS) = 33600.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -18706.1211 EKtot = 4448.3105 EPtot = -23154.4316 BOND = 41.4258 ANGLE = 156.8644 DIHED = 116.7353 1-4 NB = 38.6942 1-4 EEL = 534.8759 VDWAALS = 3261.4247 EELEC = -27304.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1310000 TIME(PS) = 33620.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -18635.2479 EKtot = 4479.8687 EPtot = -23115.1166 BOND = 48.3896 ANGLE = 161.8222 DIHED = 117.3439 1-4 NB = 31.6024 1-4 EEL = 479.6853 VDWAALS = 3193.3075 EELEC = -27147.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1320000 TIME(PS) = 33640.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -18807.4801 EKtot = 4490.7773 EPtot = -23298.2574 BOND = 40.5922 ANGLE = 162.9881 DIHED = 108.1341 1-4 NB = 39.0142 1-4 EEL = 486.3978 VDWAALS = 3308.0270 EELEC = -27443.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1330000 TIME(PS) = 33660.000 TEMP(K) = 309.48 PRESS = 0.0 Etot = -18752.8482 EKtot = 4590.9697 EPtot = -23343.8179 BOND = 53.6439 ANGLE = 146.6182 DIHED = 108.2480 1-4 NB = 33.5088 1-4 EEL = 496.4173 VDWAALS = 3296.5034 EELEC = -27478.7575 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1340000 TIME(PS) = 33680.000 TEMP(K) = 295.43 PRESS = 0.0 Etot = -18908.0687 EKtot = 4382.5400 EPtot = -23290.6087 BOND = 33.3225 ANGLE = 152.1098 DIHED = 110.8992 1-4 NB = 40.2076 1-4 EEL = 491.4236 VDWAALS = 3271.4138 EELEC = -27389.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1350000 TIME(PS) = 33700.000 TEMP(K) = 299.34 PRESS = 0.0 Etot = -18841.9009 EKtot = 4440.4785 EPtot = -23282.3794 BOND = 47.3772 ANGLE = 161.1551 DIHED = 111.8616 1-4 NB = 31.8606 1-4 EEL = 534.2730 VDWAALS = 3368.6344 EELEC = -27537.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1360000 TIME(PS) = 33720.000 TEMP(K) = 298.52 PRESS = 0.0 Etot = -18832.7739 EKtot = 4428.3281 EPtot = -23261.1021 BOND = 46.2389 ANGLE = 139.8014 DIHED = 105.9661 1-4 NB = 33.9637 1-4 EEL = 501.7732 VDWAALS = 3215.3091 EELEC = -27304.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1370000 TIME(PS) = 33740.000 TEMP(K) = 305.34 PRESS = 0.0 Etot = -18695.0500 EKtot = 4529.5977 EPtot = -23224.6477 BOND = 56.3669 ANGLE = 148.1693 DIHED = 104.6060 1-4 NB = 36.6595 1-4 EEL = 547.1443 VDWAALS = 3372.6544 EELEC = -27490.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1380000 TIME(PS) = 33760.000 TEMP(K) = 298.35 PRESS = 0.0 Etot = -18820.7708 EKtot = 4425.8003 EPtot = -23246.5711 BOND = 39.8365 ANGLE = 163.6916 DIHED = 110.4188 1-4 NB = 43.2122 1-4 EEL = 499.2117 VDWAALS = 3162.2296 EELEC = -27265.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1390000 TIME(PS) = 33780.000 TEMP(K) = 295.14 PRESS = 0.0 Etot = -18939.2682 EKtot = 4378.1680 EPtot = -23317.4361 BOND = 42.0493 ANGLE = 148.7676 DIHED = 99.6522 1-4 NB = 34.7632 1-4 EEL = 536.5502 VDWAALS = 3275.8762 EELEC = -27455.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1400000 TIME(PS) = 33800.000 TEMP(K) = 296.05 PRESS = 0.0 Etot = -18826.2154 EKtot = 4391.7070 EPtot = -23217.9224 BOND = 38.4707 ANGLE = 143.0560 DIHED = 114.7027 1-4 NB = 42.2295 1-4 EEL = 546.8719 VDWAALS = 3410.1338 EELEC = -27513.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1410000 TIME(PS) = 33820.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -18811.4166 EKtot = 4464.4121 EPtot = -23275.8288 BOND = 48.4839 ANGLE = 138.7203 DIHED = 108.9574 1-4 NB = 36.8702 1-4 EEL = 509.9592 VDWAALS = 3345.1252 EELEC = -27463.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1420000 TIME(PS) = 33840.000 TEMP(K) = 298.67 PRESS = 0.0 Etot = -18845.4206 EKtot = 4430.5171 EPtot = -23275.9376 BOND = 44.6907 ANGLE = 149.0195 DIHED = 128.9344 1-4 NB = 39.3232 1-4 EEL = 502.0764 VDWAALS = 3246.0381 EELEC = -27386.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1430000 TIME(PS) = 33860.000 TEMP(K) = 296.78 PRESS = 0.0 Etot = -18828.0307 EKtot = 4402.6191 EPtot = -23230.6498 BOND = 35.8024 ANGLE = 138.8178 DIHED = 118.2450 1-4 NB = 34.0254 1-4 EEL = 507.0241 VDWAALS = 3273.1723 EELEC = -27337.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1440000 TIME(PS) = 33880.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -18750.3996 EKtot = 4475.3433 EPtot = -23225.7429 BOND = 48.1690 ANGLE = 145.7945 DIHED = 110.7003 1-4 NB = 31.4050 1-4 EEL = 530.3206 VDWAALS = 3347.9433 EELEC = -27440.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1450000 TIME(PS) = 33900.000 TEMP(K) = 298.03 PRESS = 0.0 Etot = -18735.8453 EKtot = 4421.1509 EPtot = -23156.9961 BOND = 44.4468 ANGLE = 149.8478 DIHED = 108.6041 1-4 NB = 38.6483 1-4 EEL = 504.5692 VDWAALS = 3343.7188 EELEC = -27346.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1460000 TIME(PS) = 33920.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -18683.2355 EKtot = 4478.8687 EPtot = -23162.1042 BOND = 51.5260 ANGLE = 150.7022 DIHED = 107.7977 1-4 NB = 31.6862 1-4 EEL = 534.1218 VDWAALS = 3281.0567 EELEC = -27318.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1470000 TIME(PS) = 33940.000 TEMP(K) = 299.53 PRESS = 0.0 Etot = -18751.2261 EKtot = 4443.3525 EPtot = -23194.5787 BOND = 36.4019 ANGLE = 155.6121 DIHED = 108.3542 1-4 NB = 37.1367 1-4 EEL = 505.2513 VDWAALS = 3202.7391 EELEC = -27240.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1480000 TIME(PS) = 33960.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -18722.8076 EKtot = 4513.1416 EPtot = -23235.9492 BOND = 49.6249 ANGLE = 153.1604 DIHED = 113.3388 1-4 NB = 35.3613 1-4 EEL = 490.3975 VDWAALS = 3361.1617 EELEC = -27438.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1490000 TIME(PS) = 33980.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -18788.0406 EKtot = 4470.6196 EPtot = -23258.6602 BOND = 43.6413 ANGLE = 165.6622 DIHED = 111.5362 1-4 NB = 37.5998 1-4 EEL = 503.2202 VDWAALS = 3307.3618 EELEC = -27427.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500000 TIME(PS) = 34000.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -18720.0856 EKtot = 4447.4692 EPtot = -23167.5548 BOND = 44.3026 ANGLE = 148.7331 DIHED = 107.4590 1-4 NB = 37.7827 1-4 EEL = 502.0505 VDWAALS = 3228.5337 EELEC = -27236.4165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1510000 TIME(PS) = 34020.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -18652.8422 EKtot = 4482.7490 EPtot = -23135.5912 BOND = 43.8550 ANGLE = 159.1485 DIHED = 109.8848 1-4 NB = 42.9263 1-4 EEL = 502.3173 VDWAALS = 3345.4414 EELEC = -27339.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1520000 TIME(PS) = 34040.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -18715.1123 EKtot = 4514.7896 EPtot = -23229.9019 BOND = 39.0256 ANGLE = 146.0845 DIHED = 109.5617 1-4 NB = 38.8068 1-4 EEL = 590.8218 VDWAALS = 3238.2186 EELEC = -27392.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1530000 TIME(PS) = 34060.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -18927.7015 EKtot = 4464.4048 EPtot = -23392.1063 BOND = 49.2956 ANGLE = 149.1981 DIHED = 108.9039 1-4 NB = 36.7079 1-4 EEL = 587.4014 VDWAALS = 3243.5197 EELEC = -27567.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1540000 TIME(PS) = 34080.000 TEMP(K) = 305.99 PRESS = 0.0 Etot = -18771.6238 EKtot = 4539.2427 EPtot = -23310.8665 BOND = 57.6571 ANGLE = 149.8555 DIHED = 109.5355 1-4 NB = 37.8840 1-4 EEL = 492.3451 VDWAALS = 3313.4090 EELEC = -27471.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1550000 TIME(PS) = 34100.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -18785.8733 EKtot = 4495.8223 EPtot = -23281.6956 BOND = 45.0146 ANGLE = 135.6757 DIHED = 110.4271 1-4 NB = 34.1717 1-4 EEL = 499.7245 VDWAALS = 3208.2681 EELEC = -27314.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1560000 TIME(PS) = 34120.000 TEMP(K) = 298.39 PRESS = 0.0 Etot = -18757.8175 EKtot = 4426.5063 EPtot = -23184.3238 BOND = 46.8969 ANGLE = 159.5529 DIHED = 111.1948 1-4 NB = 34.0901 1-4 EEL = 442.9343 VDWAALS = 3230.7111 EELEC = -27209.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1570000 TIME(PS) = 34140.000 TEMP(K) = 307.11 PRESS = 0.0 Etot = -18652.8998 EKtot = 4555.7236 EPtot = -23208.6234 BOND = 52.0428 ANGLE = 167.2268 DIHED = 118.5190 1-4 NB = 33.0535 1-4 EEL = 527.8161 VDWAALS = 3399.4725 EELEC = -27506.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1580000 TIME(PS) = 34160.000 TEMP(K) = 296.11 PRESS = 0.0 Etot = -18954.8121 EKtot = 4392.5435 EPtot = -23347.3555 BOND = 31.7621 ANGLE = 147.0797 DIHED = 114.1053 1-4 NB = 40.6088 1-4 EEL = 492.5323 VDWAALS = 3286.8946 EELEC = -27460.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1590000 TIME(PS) = 34180.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -18854.1283 EKtot = 4447.5088 EPtot = -23301.6370 BOND = 57.8900 ANGLE = 162.2962 DIHED = 108.5245 1-4 NB = 31.2898 1-4 EEL = 493.3537 VDWAALS = 3424.8887 EELEC = -27579.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1600000 TIME(PS) = 34200.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -18641.6485 EKtot = 4514.1821 EPtot = -23155.8306 BOND = 49.9020 ANGLE = 156.2561 DIHED = 103.6168 1-4 NB = 31.1430 1-4 EEL = 517.5506 VDWAALS = 3370.5950 EELEC = -27384.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1610000 TIME(PS) = 34220.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -18565.5648 EKtot = 4466.6211 EPtot = -23032.1859 BOND = 50.6027 ANGLE = 138.2119 DIHED = 112.3152 1-4 NB = 36.2295 1-4 EEL = 500.0913 VDWAALS = 3287.2942 EELEC = -27156.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1620000 TIME(PS) = 34240.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -18826.0627 EKtot = 4457.3921 EPtot = -23283.4548 BOND = 40.1584 ANGLE = 155.6926 DIHED = 111.6004 1-4 NB = 34.6599 1-4 EEL = 487.3911 VDWAALS = 3338.0194 EELEC = -27450.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1630000 TIME(PS) = 34260.000 TEMP(K) = 297.10 PRESS = 0.0 Etot = -18900.7633 EKtot = 4407.2476 EPtot = -23308.0109 BOND = 43.6546 ANGLE = 162.0608 DIHED = 101.7738 1-4 NB = 36.4989 1-4 EEL = 491.7570 VDWAALS = 3262.5477 EELEC = -27406.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1640000 TIME(PS) = 34280.000 TEMP(K) = 295.94 PRESS = 0.0 Etot = -18851.6587 EKtot = 4390.0610 EPtot = -23241.7197 BOND = 49.7962 ANGLE = 165.5479 DIHED = 106.5012 1-4 NB = 35.4174 1-4 EEL = 503.2963 VDWAALS = 3278.3440 EELEC = -27380.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1650000 TIME(PS) = 34300.000 TEMP(K) = 304.45 PRESS = 0.0 Etot = -18784.1187 EKtot = 4516.2783 EPtot = -23300.3970 BOND = 37.9554 ANGLE = 165.1166 DIHED = 108.8495 1-4 NB = 40.6090 1-4 EEL = 513.0983 VDWAALS = 3306.1411 EELEC = -27472.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1660000 TIME(PS) = 34320.000 TEMP(K) = 299.39 PRESS = 0.0 Etot = -18829.5711 EKtot = 4441.2642 EPtot = -23270.8352 BOND = 40.7949 ANGLE = 157.2549 DIHED = 103.7686 1-4 NB = 33.1975 1-4 EEL = 436.2920 VDWAALS = 3218.0565 EELEC = -27260.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1670000 TIME(PS) = 34340.000 TEMP(K) = 298.18 PRESS = 0.0 Etot = -18754.8702 EKtot = 4423.2563 EPtot = -23178.1266 BOND = 44.7585 ANGLE = 168.1995 DIHED = 106.7692 1-4 NB = 36.2995 1-4 EEL = 536.5580 VDWAALS = 3400.3786 EELEC = -27471.0898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1680000 TIME(PS) = 34360.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -18786.4807 EKtot = 4495.2612 EPtot = -23281.7419 BOND = 48.6363 ANGLE = 154.4954 DIHED = 103.2619 1-4 NB = 35.6292 1-4 EEL = 546.4281 VDWAALS = 3298.5340 EELEC = -27468.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1690000 TIME(PS) = 34380.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -18657.1275 EKtot = 4441.1895 EPtot = -23098.3169 BOND = 51.2134 ANGLE = 145.2921 DIHED = 110.3491 1-4 NB = 38.1767 1-4 EEL = 493.6233 VDWAALS = 3233.2839 EELEC = -27170.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1700000 TIME(PS) = 34400.000 TEMP(K) = 298.69 PRESS = 0.0 Etot = -18776.3177 EKtot = 4430.9028 EPtot = -23207.2205 BOND = 51.2950 ANGLE = 164.9196 DIHED = 111.9786 1-4 NB = 33.0451 1-4 EEL = 534.8939 VDWAALS = 3247.0370 EELEC = -27350.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1710000 TIME(PS) = 34420.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -18891.5379 EKtot = 4456.4351 EPtot = -23347.9729 BOND = 41.0431 ANGLE = 143.7982 DIHED = 106.9998 1-4 NB = 37.8017 1-4 EEL = 479.1651 VDWAALS = 3310.1346 EELEC = -27466.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1720000 TIME(PS) = 34440.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -18717.7352 EKtot = 4508.9746 EPtot = -23226.7098 BOND = 45.2966 ANGLE = 164.3898 DIHED = 111.3989 1-4 NB = 35.9991 1-4 EEL = 519.0438 VDWAALS = 3302.5839 EELEC = -27405.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1730000 TIME(PS) = 34460.000 TEMP(K) = 304.99 PRESS = 0.0 Etot = -18664.8128 EKtot = 4524.3989 EPtot = -23189.2117 BOND = 43.3512 ANGLE = 145.2208 DIHED = 109.7561 1-4 NB = 41.6765 1-4 EEL = 539.5366 VDWAALS = 3220.9084 EELEC = -27289.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1740000 TIME(PS) = 34480.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -18680.0881 EKtot = 4461.3452 EPtot = -23141.4333 BOND = 55.7312 ANGLE = 168.7143 DIHED = 103.4025 1-4 NB = 37.8140 1-4 EEL = 474.8550 VDWAALS = 3261.3755 EELEC = -27243.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1750000 TIME(PS) = 34500.000 TEMP(K) = 294.07 PRESS = 0.0 Etot = -18871.9241 EKtot = 4362.2939 EPtot = -23234.2180 BOND = 45.1243 ANGLE = 152.2972 DIHED = 105.9700 1-4 NB = 44.6803 1-4 EEL = 493.7976 VDWAALS = 3332.5570 EELEC = -27408.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1760000 TIME(PS) = 34520.000 TEMP(K) = 292.77 PRESS = 0.0 Etot = -19017.6712 EKtot = 4343.0928 EPtot = -23360.7639 BOND = 46.5570 ANGLE = 164.3196 DIHED = 106.5032 1-4 NB = 34.2073 1-4 EEL = 485.8561 VDWAALS = 3342.1150 EELEC = -27540.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1770000 TIME(PS) = 34540.000 TEMP(K) = 296.09 PRESS = 0.0 Etot = -18966.5464 EKtot = 4392.3555 EPtot = -23358.9019 BOND = 52.8046 ANGLE = 154.9571 DIHED = 106.3137 1-4 NB = 31.3285 1-4 EEL = 489.5749 VDWAALS = 3156.1769 EELEC = -27350.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1780000 TIME(PS) = 34560.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -18727.8989 EKtot = 4487.7856 EPtot = -23215.6845 BOND = 44.8125 ANGLE = 144.7544 DIHED = 101.7436 1-4 NB = 35.5546 1-4 EEL = 535.4012 VDWAALS = 3506.5030 EELEC = -27584.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1790000 TIME(PS) = 34580.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -18998.0507 EKtot = 4481.3345 EPtot = -23479.3851 BOND = 46.0432 ANGLE = 144.7013 DIHED = 112.7697 1-4 NB = 35.9742 1-4 EEL = 530.1260 VDWAALS = 3312.4456 EELEC = -27661.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1800000 TIME(PS) = 34600.000 TEMP(K) = 297.85 PRESS = 0.0 Etot = -18993.7468 EKtot = 4418.4287 EPtot = -23412.1756 BOND = 45.8351 ANGLE = 148.3230 DIHED = 112.5587 1-4 NB = 32.7470 1-4 EEL = 486.1583 VDWAALS = 3419.1653 EELEC = -27656.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1810000 TIME(PS) = 34620.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -18673.6718 EKtot = 4501.2197 EPtot = -23174.8915 BOND = 52.1711 ANGLE = 162.1142 DIHED = 111.3099 1-4 NB = 34.7436 1-4 EEL = 548.7123 VDWAALS = 3232.0267 EELEC = -27315.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1820000 TIME(PS) = 34640.000 TEMP(K) = 297.87 PRESS = 0.0 Etot = -18665.5194 EKtot = 4418.6978 EPtot = -23084.2171 BOND = 52.9354 ANGLE = 144.9105 DIHED = 109.1693 1-4 NB = 34.0724 1-4 EEL = 532.1658 VDWAALS = 3273.6954 EELEC = -27231.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1830000 TIME(PS) = 34660.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -18674.1174 EKtot = 4453.5415 EPtot = -23127.6589 BOND = 49.2860 ANGLE = 159.3223 DIHED = 112.6706 1-4 NB = 37.0120 1-4 EEL = 584.8464 VDWAALS = 3202.9414 EELEC = -27273.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1840000 TIME(PS) = 34680.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -18740.2388 EKtot = 4495.9531 EPtot = -23236.1919 BOND = 41.2955 ANGLE = 141.5075 DIHED = 112.9930 1-4 NB = 35.4873 1-4 EEL = 549.8999 VDWAALS = 3196.7020 EELEC = -27314.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1850000 TIME(PS) = 34700.000 TEMP(K) = 308.08 PRESS = 0.0 Etot = -18519.5112 EKtot = 4570.1748 EPtot = -23089.6860 BOND = 44.9432 ANGLE = 156.6567 DIHED = 119.5997 1-4 NB = 35.2855 1-4 EEL = 573.1277 VDWAALS = 3102.2755 EELEC = -27121.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1860000 TIME(PS) = 34720.000 TEMP(K) = 295.66 PRESS = 0.0 Etot = -18896.9978 EKtot = 4385.8628 EPtot = -23282.8606 BOND = 42.1640 ANGLE = 167.1556 DIHED = 110.2945 1-4 NB = 38.6423 1-4 EEL = 420.5154 VDWAALS = 3211.3752 EELEC = -27273.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1870000 TIME(PS) = 34740.000 TEMP(K) = 297.89 PRESS = 0.0 Etot = -18821.7945 EKtot = 4419.0215 EPtot = -23240.8160 BOND = 49.9525 ANGLE = 149.4909 DIHED = 105.9616 1-4 NB = 35.9594 1-4 EEL = 541.7571 VDWAALS = 3268.6142 EELEC = -27392.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1880000 TIME(PS) = 34760.000 TEMP(K) = 305.42 PRESS = 0.0 Etot = -18810.8738 EKtot = 4530.7739 EPtot = -23341.6477 BOND = 47.4086 ANGLE = 151.1157 DIHED = 109.7259 1-4 NB = 31.5361 1-4 EEL = 541.3466 VDWAALS = 3239.3095 EELEC = -27462.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1890000 TIME(PS) = 34780.000 TEMP(K) = 296.49 PRESS = 0.0 Etot = -18703.8750 EKtot = 4398.3013 EPtot = -23102.1762 BOND = 46.6374 ANGLE = 143.8602 DIHED = 108.8664 1-4 NB = 35.4776 1-4 EEL = 490.1334 VDWAALS = 3301.0067 EELEC = -27228.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1900000 TIME(PS) = 34800.000 TEMP(K) = 297.08 PRESS = 0.0 Etot = -18853.0516 EKtot = 4407.0225 EPtot = -23260.0740 BOND = 48.2721 ANGLE = 146.7068 DIHED = 113.0994 1-4 NB = 37.1903 1-4 EEL = 545.3820 VDWAALS = 3212.0015 EELEC = -27362.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1910000 TIME(PS) = 34820.000 TEMP(K) = 305.21 PRESS = 0.0 Etot = -18643.5252 EKtot = 4527.5859 EPtot = -23171.1111 BOND = 43.2412 ANGLE = 144.6748 DIHED = 118.1704 1-4 NB = 32.6070 1-4 EEL = 579.4438 VDWAALS = 3306.1907 EELEC = -27395.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1920000 TIME(PS) = 34840.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -18728.4452 EKtot = 4492.7061 EPtot = -23221.1513 BOND = 47.4432 ANGLE = 158.6850 DIHED = 109.8630 1-4 NB = 32.3533 1-4 EEL = 477.6770 VDWAALS = 3141.0121 EELEC = -27188.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1930000 TIME(PS) = 34860.000 TEMP(K) = 297.08 PRESS = 0.0 Etot = -18871.0218 EKtot = 4407.0425 EPtot = -23278.0643 BOND = 45.4610 ANGLE = 152.0819 DIHED = 117.2457 1-4 NB = 38.6033 1-4 EEL = 578.7927 VDWAALS = 3202.5122 EELEC = -27412.7611 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 43.34061 0.00000 wrapping first mol.: -15.32322 43.34061 0.00000 NSTEP = 1940000 TIME(PS) = 34880.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -18675.3714 EKtot = 4475.8179 EPtot = -23151.1893 BOND = 52.4438 ANGLE = 162.1487 DIHED = 103.3322 1-4 NB = 38.2840 1-4 EEL = 526.3532 VDWAALS = 3179.5101 EELEC = -27213.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1950000 TIME(PS) = 34900.000 TEMP(K) = 298.82 PRESS = 0.0 Etot = -18765.6860 EKtot = 4432.7793 EPtot = -23198.4653 BOND = 43.7383 ANGLE = 155.8758 DIHED = 102.7995 1-4 NB = 36.8432 1-4 EEL = 535.2885 VDWAALS = 3378.9805 EELEC = -27451.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1960000 TIME(PS) = 34920.000 TEMP(K) = 298.58 PRESS = 0.0 Etot = -18799.5389 EKtot = 4429.3076 EPtot = -23228.8466 BOND = 38.7650 ANGLE = 156.4317 DIHED = 103.3741 1-4 NB = 38.6153 1-4 EEL = 484.3336 VDWAALS = 3292.0139 EELEC = -27342.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1970000 TIME(PS) = 34940.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -18847.1680 EKtot = 4457.8950 EPtot = -23305.0630 BOND = 39.0113 ANGLE = 145.8671 DIHED = 105.7022 1-4 NB = 37.5687 1-4 EEL = 487.7629 VDWAALS = 3537.9496 EELEC = -27658.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1980000 TIME(PS) = 34960.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -18610.1756 EKtot = 4489.8208 EPtot = -23099.9964 BOND = 38.0163 ANGLE = 158.1850 DIHED = 108.9373 1-4 NB = 33.8604 1-4 EEL = 575.5959 VDWAALS = 3258.4737 EELEC = -27273.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1990000 TIME(PS) = 34980.000 TEMP(K) = 307.99 PRESS = 0.0 Etot = -18628.6750 EKtot = 4568.8379 EPtot = -23197.5129 BOND = 49.0310 ANGLE = 143.5704 DIHED = 116.7172 1-4 NB = 30.6237 1-4 EEL = 515.8896 VDWAALS = 3255.0239 EELEC = -27308.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2000000 TIME(PS) = 35000.000 TEMP(K) = 298.47 PRESS = 0.0 Etot = -18801.5717 EKtot = 4427.6299 EPtot = -23229.2015 BOND = 42.1264 ANGLE = 157.5508 DIHED = 113.4021 1-4 NB = 33.0178 1-4 EEL = 478.2547 VDWAALS = 3265.4074 EELEC = -27318.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2010000 TIME(PS) = 35020.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -18799.3374 EKtot = 4465.4565 EPtot = -23264.7939 BOND = 46.1041 ANGLE = 166.2580 DIHED = 110.0906 1-4 NB = 34.8733 1-4 EEL = 475.4799 VDWAALS = 3361.6100 EELEC = -27459.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2020000 TIME(PS) = 35040.000 TEMP(K) = 296.12 PRESS = 0.0 Etot = -18792.8265 EKtot = 4392.8174 EPtot = -23185.6439 BOND = 42.3926 ANGLE = 154.5797 DIHED = 110.3068 1-4 NB = 39.7233 1-4 EEL = 573.3679 VDWAALS = 3249.0830 EELEC = -27355.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2030000 TIME(PS) = 35060.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -18766.0314 EKtot = 4473.2412 EPtot = -23239.2726 BOND = 46.4874 ANGLE = 161.9160 DIHED = 108.1301 1-4 NB = 38.3475 1-4 EEL = 486.0460 VDWAALS = 3304.0441 EELEC = -27384.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2040000 TIME(PS) = 35080.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -18789.2921 EKtot = 4442.6484 EPtot = -23231.9405 BOND = 43.7010 ANGLE = 144.5030 DIHED = 108.6409 1-4 NB = 38.9105 1-4 EEL = 550.5342 VDWAALS = 3252.3063 EELEC = -27370.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2050000 TIME(PS) = 35100.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -18779.6120 EKtot = 4502.7334 EPtot = -23282.3454 BOND = 42.2635 ANGLE = 153.8653 DIHED = 101.6351 1-4 NB = 34.5818 1-4 EEL = 549.9933 VDWAALS = 3258.5897 EELEC = -27423.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2060000 TIME(PS) = 35120.000 TEMP(K) = 295.77 PRESS = 0.0 Etot = -18814.1918 EKtot = 4387.5854 EPtot = -23201.7772 BOND = 43.3484 ANGLE = 154.9042 DIHED = 113.8547 1-4 NB = 36.6649 1-4 EEL = 578.8261 VDWAALS = 3275.6416 EELEC = -27405.0170 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2070000 TIME(PS) = 35140.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -18699.2195 EKtot = 4509.3306 EPtot = -23208.5500 BOND = 42.9522 ANGLE = 161.1060 DIHED = 115.1472 1-4 NB = 33.7611 1-4 EEL = 574.3972 VDWAALS = 3294.7466 EELEC = -27430.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2080000 TIME(PS) = 35160.000 TEMP(K) = 296.59 PRESS = 0.0 Etot = -18812.3522 EKtot = 4399.6768 EPtot = -23212.0289 BOND = 42.7743 ANGLE = 141.0688 DIHED = 113.7450 1-4 NB = 34.7214 1-4 EEL = 573.0787 VDWAALS = 3226.9230 EELEC = -27344.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2090000 TIME(PS) = 35180.000 TEMP(K) = 298.21 PRESS = 0.0 Etot = -18730.6473 EKtot = 4423.7754 EPtot = -23154.4227 BOND = 41.9228 ANGLE = 160.8410 DIHED = 105.0816 1-4 NB = 40.8575 1-4 EEL = 482.8431 VDWAALS = 3225.0951 EELEC = -27211.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2100000 TIME(PS) = 35200.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -18693.5468 EKtot = 4470.6807 EPtot = -23164.2275 BOND = 53.2104 ANGLE = 159.3114 DIHED = 101.2811 1-4 NB = 36.3788 1-4 EEL = 571.1959 VDWAALS = 3261.5162 EELEC = -27347.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2110000 TIME(PS) = 35220.000 TEMP(K) = 296.44 PRESS = 0.0 Etot = -18734.9802 EKtot = 4397.5557 EPtot = -23132.5359 BOND = 35.1554 ANGLE = 151.8240 DIHED = 105.3395 1-4 NB = 32.8958 1-4 EEL = 437.3510 VDWAALS = 3446.0982 EELEC = -27341.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2120000 TIME(PS) = 35240.000 TEMP(K) = 295.96 PRESS = 0.0 Etot = -18781.1762 EKtot = 4390.4438 EPtot = -23171.6201 BOND = 54.2336 ANGLE = 172.4729 DIHED = 105.9628 1-4 NB = 35.5872 1-4 EEL = 517.5793 VDWAALS = 3355.3117 EELEC = -27412.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2130000 TIME(PS) = 35260.000 TEMP(K) = 297.51 PRESS = 0.0 Etot = -18855.6308 EKtot = 4413.3252 EPtot = -23268.9559 BOND = 51.7901 ANGLE = 144.3761 DIHED = 109.9025 1-4 NB = 35.7405 1-4 EEL = 488.6283 VDWAALS = 3304.8791 EELEC = -27404.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2140000 TIME(PS) = 35280.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -18844.7507 EKtot = 4481.7202 EPtot = -23326.4709 BOND = 35.9612 ANGLE = 145.5574 DIHED = 116.2502 1-4 NB = 36.3082 1-4 EEL = 550.5965 VDWAALS = 3483.4723 EELEC = -27694.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2150000 TIME(PS) = 35300.000 TEMP(K) = 298.03 PRESS = 0.0 Etot = -18869.7706 EKtot = 4421.1509 EPtot = -23290.9214 BOND = 38.9753 ANGLE = 143.1388 DIHED = 111.9385 1-4 NB = 36.6192 1-4 EEL = 484.7667 VDWAALS = 3250.0780 EELEC = -27356.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2160000 TIME(PS) = 35320.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -18712.8630 EKtot = 4510.8062 EPtot = -23223.6691 BOND = 47.7981 ANGLE = 143.9964 DIHED = 115.0077 1-4 NB = 33.1279 1-4 EEL = 544.3454 VDWAALS = 3245.8840 EELEC = -27353.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2170000 TIME(PS) = 35340.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -18770.6606 EKtot = 4487.0723 EPtot = -23257.7329 BOND = 36.0782 ANGLE = 138.2906 DIHED = 110.6523 1-4 NB = 36.8129 1-4 EEL = 586.0448 VDWAALS = 3202.9554 EELEC = -27368.5669 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2180000 TIME(PS) = 35360.000 TEMP(K) = 297.22 PRESS = 0.0 Etot = -18777.6618 EKtot = 4409.0698 EPtot = -23186.7317 BOND = 41.8569 ANGLE = 152.5539 DIHED = 103.5862 1-4 NB = 38.6867 1-4 EEL = 547.2480 VDWAALS = 3184.2952 EELEC = -27254.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2190000 TIME(PS) = 35380.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -18755.7464 EKtot = 4505.8501 EPtot = -23261.5965 BOND = 47.4561 ANGLE = 154.0394 DIHED = 105.4139 1-4 NB = 37.2711 1-4 EEL = 593.4127 VDWAALS = 3288.1792 EELEC = -27487.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2200000 TIME(PS) = 35400.000 TEMP(K) = 297.33 PRESS = 0.0 Etot = -18824.7073 EKtot = 4410.7231 EPtot = -23235.4305 BOND = 52.0452 ANGLE = 142.3606 DIHED = 111.7012 1-4 NB = 38.7508 1-4 EEL = 484.7841 VDWAALS = 3090.5056 EELEC = -27155.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2210000 TIME(PS) = 35420.000 TEMP(K) = 299.08 PRESS = 0.0 Etot = -18708.7543 EKtot = 4436.6724 EPtot = -23145.4266 BOND = 39.7992 ANGLE = 139.0732 DIHED = 112.6847 1-4 NB = 36.1693 1-4 EEL = 582.2375 VDWAALS = 3208.2116 EELEC = -27263.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2220000 TIME(PS) = 35440.000 TEMP(K) = 298.60 PRESS = 0.0 Etot = -18789.4729 EKtot = 4429.6021 EPtot = -23219.0750 BOND = 35.7098 ANGLE = 168.1682 DIHED = 105.7066 1-4 NB = 36.0059 1-4 EEL = 520.1028 VDWAALS = 3298.9579 EELEC = -27383.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2230000 TIME(PS) = 35460.000 TEMP(K) = 297.25 PRESS = 0.0 Etot = -18811.3018 EKtot = 4409.4707 EPtot = -23220.7725 BOND = 53.2780 ANGLE = 156.0680 DIHED = 107.3639 1-4 NB = 34.2808 1-4 EEL = 537.0414 VDWAALS = 3164.4543 EELEC = -27273.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2240000 TIME(PS) = 35480.000 TEMP(K) = 305.92 PRESS = 0.0 Etot = -18574.8271 EKtot = 4538.1895 EPtot = -23113.0166 BOND = 38.8299 ANGLE = 150.1693 DIHED = 105.5769 1-4 NB = 38.0619 1-4 EEL = 556.3781 VDWAALS = 3209.6300 EELEC = -27211.6627 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2250000 TIME(PS) = 35500.000 TEMP(K) = 297.36 PRESS = 0.0 Etot = -18930.6597 EKtot = 4411.1489 EPtot = -23341.8086 BOND = 37.0350 ANGLE = 146.3645 DIHED = 107.8683 1-4 NB = 37.9507 1-4 EEL = 487.6771 VDWAALS = 3217.5183 EELEC = -27376.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2260000 TIME(PS) = 35520.000 TEMP(K) = 304.66 PRESS = 0.0 Etot = -18808.0492 EKtot = 4519.4443 EPtot = -23327.4935 BOND = 54.9626 ANGLE = 136.3141 DIHED = 115.9583 1-4 NB = 37.3795 1-4 EEL = 495.4197 VDWAALS = 3237.6676 EELEC = -27405.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2270000 TIME(PS) = 35540.000 TEMP(K) = 293.30 PRESS = 0.0 Etot = -18956.8620 EKtot = 4350.9233 EPtot = -23307.7853 BOND = 54.4157 ANGLE = 152.2014 DIHED = 111.3208 1-4 NB = 34.2029 1-4 EEL = 484.3447 VDWAALS = 3299.2424 EELEC = -27443.5132 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2280000 TIME(PS) = 35560.000 TEMP(K) = 308.66 PRESS = 0.0 Etot = -18700.7993 EKtot = 4578.7881 EPtot = -23279.5874 BOND = 39.9116 ANGLE = 157.2851 DIHED = 108.9025 1-4 NB = 36.5273 1-4 EEL = 473.0698 VDWAALS = 3289.5575 EELEC = -27384.8412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2290000 TIME(PS) = 35580.000 TEMP(K) = 296.18 PRESS = 0.0 Etot = -18841.0908 EKtot = 4393.6255 EPtot = -23234.7163 BOND = 47.9647 ANGLE = 157.7754 DIHED = 115.1021 1-4 NB = 37.9073 1-4 EEL = 538.6882 VDWAALS = 3160.8027 EELEC = -27292.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2300000 TIME(PS) = 35600.000 TEMP(K) = 297.72 PRESS = 0.0 Etot = -18875.1444 EKtot = 4416.5093 EPtot = -23291.6536 BOND = 48.6775 ANGLE = 145.0910 DIHED = 109.9444 1-4 NB = 32.0639 1-4 EEL = 498.3926 VDWAALS = 3293.2620 EELEC = -27419.0850 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2310000 TIME(PS) = 35620.000 TEMP(K) = 296.55 PRESS = 0.0 Etot = -18923.0704 EKtot = 4399.1245 EPtot = -23322.1949 BOND = 48.5527 ANGLE = 146.3454 DIHED = 118.3035 1-4 NB = 35.3210 1-4 EEL = 503.9552 VDWAALS = 3309.4856 EELEC = -27484.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2320000 TIME(PS) = 35640.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -18790.3226 EKtot = 4467.3823 EPtot = -23257.7049 BOND = 44.7325 ANGLE = 140.8694 DIHED = 111.3810 1-4 NB = 38.0938 1-4 EEL = 503.7960 VDWAALS = 3291.6877 EELEC = -27388.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2330000 TIME(PS) = 35660.000 TEMP(K) = 296.78 PRESS = 0.0 Etot = -18834.9952 EKtot = 4402.5918 EPtot = -23237.5870 BOND = 43.9307 ANGLE = 156.4573 DIHED = 103.3062 1-4 NB = 33.6260 1-4 EEL = 501.0313 VDWAALS = 3260.0142 EELEC = -27335.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2340000 TIME(PS) = 35680.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -18823.0014 EKtot = 4464.9194 EPtot = -23287.9208 BOND = 50.9780 ANGLE = 164.2326 DIHED = 120.3018 1-4 NB = 32.6455 1-4 EEL = 487.6995 VDWAALS = 3343.9741 EELEC = -27487.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2350000 TIME(PS) = 35700.000 TEMP(K) = 296.42 PRESS = 0.0 Etot = -19130.4210 EKtot = 4397.1416 EPtot = -23527.5626 BOND = 44.7160 ANGLE = 157.4502 DIHED = 107.9561 1-4 NB = 38.7397 1-4 EEL = 499.8984 VDWAALS = 3446.7630 EELEC = -27823.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2360000 TIME(PS) = 35720.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -18744.6622 EKtot = 4457.7651 EPtot = -23202.4274 BOND = 49.2372 ANGLE = 143.3193 DIHED = 110.3660 1-4 NB = 35.4540 1-4 EEL = 505.1265 VDWAALS = 3290.3928 EELEC = -27336.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2370000 TIME(PS) = 35740.000 TEMP(K) = 298.53 PRESS = 0.0 Etot = -18938.6741 EKtot = 4428.4736 EPtot = -23367.1478 BOND = 37.8303 ANGLE = 152.0366 DIHED = 115.9024 1-4 NB = 41.1520 1-4 EEL = 538.7797 VDWAALS = 3231.4603 EELEC = -27484.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2380000 TIME(PS) = 35760.000 TEMP(K) = 298.52 PRESS = 0.0 Etot = -18875.4998 EKtot = 4428.3154 EPtot = -23303.8152 BOND = 41.2561 ANGLE = 135.2505 DIHED = 108.3784 1-4 NB = 34.7499 1-4 EEL = 494.4787 VDWAALS = 3369.1700 EELEC = -27487.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2390000 TIME(PS) = 35780.000 TEMP(K) = 295.45 PRESS = 0.0 Etot = -18839.9912 EKtot = 4382.7817 EPtot = -23222.7730 BOND = 45.0941 ANGLE = 164.1367 DIHED = 106.5548 1-4 NB = 34.1252 1-4 EEL = 568.5924 VDWAALS = 3163.4200 EELEC = -27304.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2400000 TIME(PS) = 35800.000 TEMP(K) = 297.81 PRESS = 0.0 Etot = -18850.3776 EKtot = 4417.9004 EPtot = -23268.2780 BOND = 44.5018 ANGLE = 145.3756 DIHED = 115.9221 1-4 NB = 40.3300 1-4 EEL = 446.7448 VDWAALS = 3226.2207 EELEC = -27287.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2410000 TIME(PS) = 35820.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -18753.5268 EKtot = 4502.7539 EPtot = -23256.2807 BOND = 56.1829 ANGLE = 144.4369 DIHED = 115.7120 1-4 NB = 32.7968 1-4 EEL = 518.7313 VDWAALS = 3266.5868 EELEC = -27390.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2420000 TIME(PS) = 35840.000 TEMP(K) = 297.24 PRESS = 0.0 Etot = -18827.5470 EKtot = 4409.3384 EPtot = -23236.8854 BOND = 37.6083 ANGLE = 137.4182 DIHED = 111.3776 1-4 NB = 41.0477 1-4 EEL = 535.5192 VDWAALS = 3218.6594 EELEC = -27318.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2430000 TIME(PS) = 35860.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -18813.4235 EKtot = 4479.2158 EPtot = -23292.6393 BOND = 49.3821 ANGLE = 154.3220 DIHED = 105.6689 1-4 NB = 34.2177 1-4 EEL = 492.3186 VDWAALS = 3382.1670 EELEC = -27510.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2440000 TIME(PS) = 35880.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -18817.0759 EKtot = 4445.5591 EPtot = -23262.6350 BOND = 44.9739 ANGLE = 154.5893 DIHED = 109.9856 1-4 NB = 32.8080 1-4 EEL = 518.0498 VDWAALS = 3231.3269 EELEC = -27354.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2450000 TIME(PS) = 35900.000 TEMP(K) = 298.28 PRESS = 0.0 Etot = -18864.5183 EKtot = 4424.8374 EPtot = -23289.3557 BOND = 52.1684 ANGLE = 149.8270 DIHED = 114.3914 1-4 NB = 33.9791 1-4 EEL = 480.5916 VDWAALS = 3386.2016 EELEC = -27506.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2460000 TIME(PS) = 35920.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -18873.0926 EKtot = 4460.0479 EPtot = -23333.1405 BOND = 38.6488 ANGLE = 156.4170 DIHED = 112.9073 1-4 NB = 35.2637 1-4 EEL = 486.5497 VDWAALS = 3269.1756 EELEC = -27432.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2470000 TIME(PS) = 35940.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -18743.5220 EKtot = 4456.4663 EPtot = -23199.9883 BOND = 42.7630 ANGLE = 149.3435 DIHED = 110.7629 1-4 NB = 36.4008 1-4 EEL = 583.4217 VDWAALS = 3329.3781 EELEC = -27452.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2480000 TIME(PS) = 35960.000 TEMP(K) = 299.05 PRESS = 0.0 Etot = -18857.8515 EKtot = 4436.1636 EPtot = -23294.0151 BOND = 40.4964 ANGLE = 153.1280 DIHED = 108.4445 1-4 NB = 34.0224 1-4 EEL = 539.7834 VDWAALS = 3424.8578 EELEC = -27594.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2490000 TIME(PS) = 35980.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -18617.3894 EKtot = 4512.6021 EPtot = -23129.9914 BOND = 43.7045 ANGLE = 144.3259 DIHED = 107.9957 1-4 NB = 39.3001 1-4 EEL = 509.2375 VDWAALS = 3258.4050 EELEC = -27232.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500000 TIME(PS) = 36000.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -18782.7195 EKtot = 4511.2739 EPtot = -23293.9935 BOND = 51.3555 ANGLE = 147.9362 DIHED = 108.4595 1-4 NB = 36.7184 1-4 EEL = 494.8376 VDWAALS = 3339.6209 EELEC = -27472.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2510000 TIME(PS) = 36020.000 TEMP(K) = 298.17 PRESS = 0.0 Etot = -18971.6298 EKtot = 4423.1216 EPtot = -23394.7514 BOND = 44.2100 ANGLE = 161.1422 DIHED = 107.0188 1-4 NB = 35.5860 1-4 EEL = 487.8593 VDWAALS = 3270.6124 EELEC = -27501.1801 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2520000 TIME(PS) = 36040.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -18682.0253 EKtot = 4504.6948 EPtot = -23186.7201 BOND = 59.3710 ANGLE = 176.0656 DIHED = 112.2423 1-4 NB = 33.1900 1-4 EEL = 468.3690 VDWAALS = 3255.0075 EELEC = -27290.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2530000 TIME(PS) = 36060.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -18814.5112 EKtot = 4454.5947 EPtot = -23269.1059 BOND = 42.3473 ANGLE = 154.7666 DIHED = 111.7247 1-4 NB = 34.4654 1-4 EEL = 496.4304 VDWAALS = 3269.5576 EELEC = -27378.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2540000 TIME(PS) = 36080.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -18791.2936 EKtot = 4500.9434 EPtot = -23292.2370 BOND = 47.9100 ANGLE = 142.8123 DIHED = 111.7863 1-4 NB = 32.9425 1-4 EEL = 498.0622 VDWAALS = 3206.2977 EELEC = -27332.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2550000 TIME(PS) = 36100.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -18812.9628 EKtot = 4471.7393 EPtot = -23284.7020 BOND = 48.4979 ANGLE = 149.0205 DIHED = 105.6897 1-4 NB = 37.8754 1-4 EEL = 531.3638 VDWAALS = 3309.9141 EELEC = -27467.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2560000 TIME(PS) = 36120.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -18781.1422 EKtot = 4477.5786 EPtot = -23258.7208 BOND = 47.2400 ANGLE = 146.2620 DIHED = 112.6454 1-4 NB = 31.8815 1-4 EEL = 537.4415 VDWAALS = 3232.8537 EELEC = -27367.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2570000 TIME(PS) = 36140.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -18870.0263 EKtot = 4486.7505 EPtot = -23356.7768 BOND = 48.9631 ANGLE = 144.9763 DIHED = 115.6764 1-4 NB = 40.2403 1-4 EEL = 497.9488 VDWAALS = 3164.9818 EELEC = -27369.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2580000 TIME(PS) = 36160.000 TEMP(K) = 297.00 PRESS = 0.0 Etot = -18982.9035 EKtot = 4405.7617 EPtot = -23388.6652 BOND = 41.7359 ANGLE = 145.3907 DIHED = 119.1416 1-4 NB = 36.4613 1-4 EEL = 501.6302 VDWAALS = 3409.1534 EELEC = -27642.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2590000 TIME(PS) = 36180.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -18779.0069 EKtot = 4508.2339 EPtot = -23287.2408 BOND = 38.7286 ANGLE = 153.0026 DIHED = 108.7867 1-4 NB = 34.5354 1-4 EEL = 487.4471 VDWAALS = 3383.5500 EELEC = -27493.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2600000 TIME(PS) = 36200.000 TEMP(K) = 299.58 PRESS = 0.0 Etot = -18768.3197 EKtot = 4444.1299 EPtot = -23212.4496 BOND = 38.0694 ANGLE = 157.8332 DIHED = 116.1031 1-4 NB = 36.9197 1-4 EEL = 496.4233 VDWAALS = 3274.5169 EELEC = -27332.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2610000 TIME(PS) = 36220.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -18709.9712 EKtot = 4486.8550 EPtot = -23196.8262 BOND = 52.7593 ANGLE = 151.9161 DIHED = 122.0637 1-4 NB = 37.5556 1-4 EEL = 523.0627 VDWAALS = 3303.6322 EELEC = -27387.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2620000 TIME(PS) = 36240.000 TEMP(K) = 295.63 PRESS = 0.0 Etot = -18971.9720 EKtot = 4385.4795 EPtot = -23357.4515 BOND = 42.0281 ANGLE = 150.1808 DIHED = 107.6492 1-4 NB = 37.2764 1-4 EEL = 496.1316 VDWAALS = 3403.6369 EELEC = -27594.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2630000 TIME(PS) = 36260.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -18923.3050 EKtot = 4479.4512 EPtot = -23402.7562 BOND = 37.8078 ANGLE = 146.5357 DIHED = 103.7652 1-4 NB = 40.6712 1-4 EEL = 487.2986 VDWAALS = 3361.2372 EELEC = -27580.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2640000 TIME(PS) = 36280.000 TEMP(K) = 293.51 PRESS = 0.0 Etot = -18988.9459 EKtot = 4354.0986 EPtot = -23343.0446 BOND = 39.9188 ANGLE = 156.2981 DIHED = 121.3968 1-4 NB = 38.6055 1-4 EEL = 531.2475 VDWAALS = 3341.1560 EELEC = -27571.6672 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2650000 TIME(PS) = 36300.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -18833.6492 EKtot = 4449.1450 EPtot = -23282.7942 BOND = 34.5476 ANGLE = 153.1007 DIHED = 111.1075 1-4 NB = 35.7746 1-4 EEL = 497.6186 VDWAALS = 3290.0562 EELEC = -27404.9993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2660000 TIME(PS) = 36320.000 TEMP(K) = 309.25 PRESS = 0.0 Etot = -18597.0027 EKtot = 4587.5347 EPtot = -23184.5373 BOND = 45.8787 ANGLE = 162.9137 DIHED = 107.7616 1-4 NB = 36.6406 1-4 EEL = 495.1741 VDWAALS = 3297.4736 EELEC = -27330.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2670000 TIME(PS) = 36340.000 TEMP(K) = 295.42 PRESS = 0.0 Etot = -18825.6476 EKtot = 4382.3564 EPtot = -23208.0040 BOND = 58.1240 ANGLE = 144.4557 DIHED = 104.4452 1-4 NB = 33.6518 1-4 EEL = 523.5258 VDWAALS = 3160.7910 EELEC = -27232.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2680000 TIME(PS) = 36360.000 TEMP(K) = 295.15 PRESS = 0.0 Etot = -18866.9595 EKtot = 4378.3477 EPtot = -23245.3072 BOND = 32.8810 ANGLE = 157.7568 DIHED = 111.7637 1-4 NB = 34.9309 1-4 EEL = 478.8136 VDWAALS = 3200.6104 EELEC = -27262.0635 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2690000 TIME(PS) = 36380.000 TEMP(K) = 304.99 PRESS = 0.0 Etot = -18732.5718 EKtot = 4524.3945 EPtot = -23256.9663 BOND = 43.8462 ANGLE = 160.9320 DIHED = 112.9906 1-4 NB = 36.1145 1-4 EEL = 494.3405 VDWAALS = 3333.7864 EELEC = -27438.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2700000 TIME(PS) = 36400.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -19035.3737 EKtot = 4453.4004 EPtot = -23488.7741 BOND = 44.2298 ANGLE = 153.9602 DIHED = 106.7508 1-4 NB = 33.1727 1-4 EEL = 492.0280 VDWAALS = 3247.0004 EELEC = -27565.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2710000 TIME(PS) = 36420.000 TEMP(K) = 305.08 PRESS = 0.0 Etot = -18664.9504 EKtot = 4525.7026 EPtot = -23190.6531 BOND = 44.5374 ANGLE = 136.8051 DIHED = 117.4686 1-4 NB = 34.0366 1-4 EEL = 494.6605 VDWAALS = 3190.2305 EELEC = -27208.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2720000 TIME(PS) = 36440.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -18783.0273 EKtot = 4490.4556 EPtot = -23273.4829 BOND = 48.1240 ANGLE = 156.4473 DIHED = 104.0321 1-4 NB = 32.4221 1-4 EEL = 480.7312 VDWAALS = 3202.3755 EELEC = -27297.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2730000 TIME(PS) = 36460.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -18756.2294 EKtot = 4476.2637 EPtot = -23232.4930 BOND = 39.7380 ANGLE = 145.0550 DIHED = 111.9166 1-4 NB = 43.8061 1-4 EEL = 543.2551 VDWAALS = 3258.3945 EELEC = -27374.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2740000 TIME(PS) = 36480.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -18899.6656 EKtot = 4495.9600 EPtot = -23395.6256 BOND = 45.9803 ANGLE = 154.7864 DIHED = 115.2615 1-4 NB = 38.3017 1-4 EEL = 523.2359 VDWAALS = 3447.3682 EELEC = -27720.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2750000 TIME(PS) = 36500.000 TEMP(K) = 298.13 PRESS = 0.0 Etot = -18815.3792 EKtot = 4422.5186 EPtot = -23237.8977 BOND = 45.9547 ANGLE = 163.0017 DIHED = 113.6227 1-4 NB = 36.7508 1-4 EEL = 487.3674 VDWAALS = 3408.8002 EELEC = -27493.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2760000 TIME(PS) = 36520.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -18726.9131 EKtot = 4466.4614 EPtot = -23193.3746 BOND = 45.7614 ANGLE = 149.2355 DIHED = 113.2373 1-4 NB = 33.8321 1-4 EEL = 495.3975 VDWAALS = 3288.7114 EELEC = -27319.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2770000 TIME(PS) = 36540.000 TEMP(K) = 292.35 PRESS = 0.0 Etot = -18932.5338 EKtot = 4336.8550 EPtot = -23269.3888 BOND = 47.2029 ANGLE = 152.4826 DIHED = 109.9662 1-4 NB = 37.6235 1-4 EEL = 491.5283 VDWAALS = 3206.9744 EELEC = -27315.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2780000 TIME(PS) = 36560.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -18744.6847 EKtot = 4480.3379 EPtot = -23225.0225 BOND = 48.3795 ANGLE = 151.6591 DIHED = 108.4769 1-4 NB = 39.2530 1-4 EEL = 491.4295 VDWAALS = 3319.1162 EELEC = -27383.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2790000 TIME(PS) = 36580.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -18708.4612 EKtot = 4513.5010 EPtot = -23221.9622 BOND = 43.8216 ANGLE = 143.5066 DIHED = 108.9771 1-4 NB = 37.5898 1-4 EEL = 523.5533 VDWAALS = 3236.7816 EELEC = -27316.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2800000 TIME(PS) = 36600.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -18798.7720 EKtot = 4475.5186 EPtot = -23274.2906 BOND = 45.3151 ANGLE = 161.0787 DIHED = 111.5676 1-4 NB = 39.1273 1-4 EEL = 486.1360 VDWAALS = 3258.5900 EELEC = -27376.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2810000 TIME(PS) = 36620.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -18842.5418 EKtot = 4453.3882 EPtot = -23295.9300 BOND = 54.8554 ANGLE = 160.1359 DIHED = 109.0222 1-4 NB = 36.5928 1-4 EEL = 530.8198 VDWAALS = 3241.8097 EELEC = -27429.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2820000 TIME(PS) = 36640.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -18815.3916 EKtot = 4467.8774 EPtot = -23283.2690 BOND = 44.9251 ANGLE = 159.3464 DIHED = 109.1501 1-4 NB = 32.3467 1-4 EEL = 517.6428 VDWAALS = 3175.3810 EELEC = -27322.0612 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2830000 TIME(PS) = 36660.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -18822.1926 EKtot = 4485.4614 EPtot = -23307.6540 BOND = 47.3170 ANGLE = 153.7259 DIHED = 112.9194 1-4 NB = 37.7121 1-4 EEL = 500.2827 VDWAALS = 3300.9791 EELEC = -27460.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2840000 TIME(PS) = 36680.000 TEMP(K) = 306.35 PRESS = 0.0 Etot = -18731.2453 EKtot = 4544.5752 EPtot = -23275.8205 BOND = 37.8438 ANGLE = 157.5819 DIHED = 111.0293 1-4 NB = 40.1888 1-4 EEL = 488.6497 VDWAALS = 3216.6404 EELEC = -27327.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2850000 TIME(PS) = 36700.000 TEMP(K) = 305.97 PRESS = 0.0 Etot = -18827.7970 EKtot = 4538.9155 EPtot = -23366.7126 BOND = 43.9871 ANGLE = 142.7814 DIHED = 104.2915 1-4 NB = 34.4862 1-4 EEL = 499.6465 VDWAALS = 3219.1660 EELEC = -27411.0714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2860000 TIME(PS) = 36720.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -18882.4304 EKtot = 4466.3066 EPtot = -23348.7370 BOND = 43.4129 ANGLE = 158.5932 DIHED = 101.2787 1-4 NB = 36.7448 1-4 EEL = 491.2109 VDWAALS = 3328.9362 EELEC = -27508.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2870000 TIME(PS) = 36740.000 TEMP(K) = 298.43 PRESS = 0.0 Etot = -18848.6973 EKtot = 4427.0605 EPtot = -23275.7579 BOND = 40.1618 ANGLE = 144.1263 DIHED = 101.8068 1-4 NB = 37.4280 1-4 EEL = 499.6540 VDWAALS = 3267.4344 EELEC = -27366.3693 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2880000 TIME(PS) = 36760.000 TEMP(K) = 299.19 PRESS = 0.0 Etot = -18833.7792 EKtot = 4438.3452 EPtot = -23272.1244 BOND = 40.9043 ANGLE = 143.8010 DIHED = 115.6872 1-4 NB = 32.3605 1-4 EEL = 485.7813 VDWAALS = 3094.2986 EELEC = -27184.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2890000 TIME(PS) = 36780.000 TEMP(K) = 305.17 PRESS = 0.0 Etot = -18605.2454 EKtot = 4527.0688 EPtot = -23132.3143 BOND = 45.9583 ANGLE = 171.7803 DIHED = 116.4186 1-4 NB = 35.8071 1-4 EEL = 482.8715 VDWAALS = 3338.4512 EELEC = -27323.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2900000 TIME(PS) = 36800.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -18725.5812 EKtot = 4469.6333 EPtot = -23195.2145 BOND = 50.1633 ANGLE = 161.2781 DIHED = 105.7425 1-4 NB = 32.7113 1-4 EEL = 481.2189 VDWAALS = 3358.1467 EELEC = -27384.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2910000 TIME(PS) = 36820.000 TEMP(K) = 298.22 PRESS = 0.0 Etot = -18839.0748 EKtot = 4423.8599 EPtot = -23262.9346 BOND = 42.9960 ANGLE = 151.5235 DIHED = 107.3763 1-4 NB = 38.3049 1-4 EEL = 440.6776 VDWAALS = 3288.5752 EELEC = -27332.3881 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2920000 TIME(PS) = 36840.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -18838.3927 EKtot = 4460.2075 EPtot = -23298.6002 BOND = 45.7654 ANGLE = 158.2825 DIHED = 103.8275 1-4 NB = 38.7089 1-4 EEL = 538.2846 VDWAALS = 3282.4297 EELEC = -27465.8988 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2930000 TIME(PS) = 36860.000 TEMP(K) = 308.50 PRESS = 0.0 Etot = -18660.1680 EKtot = 4576.4482 EPtot = -23236.6162 BOND = 49.9790 ANGLE = 166.8508 DIHED = 102.6781 1-4 NB = 33.2021 1-4 EEL = 490.3719 VDWAALS = 3299.3350 EELEC = -27379.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2940000 TIME(PS) = 36880.000 TEMP(K) = 292.34 PRESS = 0.0 Etot = -18868.9208 EKtot = 4336.7144 EPtot = -23205.6352 BOND = 46.2903 ANGLE = 158.5057 DIHED = 111.5331 1-4 NB = 36.9641 1-4 EEL = 523.9950 VDWAALS = 3324.4590 EELEC = -27407.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2950000 TIME(PS) = 36900.000 TEMP(K) = 295.47 PRESS = 0.0 Etot = -18776.4945 EKtot = 4383.0698 EPtot = -23159.5644 BOND = 47.8774 ANGLE = 166.1554 DIHED = 106.4195 1-4 NB = 35.5749 1-4 EEL = 532.0858 VDWAALS = 3219.4695 EELEC = -27267.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2960000 TIME(PS) = 36920.000 TEMP(K) = 295.78 PRESS = 0.0 Etot = -18843.6066 EKtot = 4387.7202 EPtot = -23231.3268 BOND = 50.0690 ANGLE = 142.2648 DIHED = 109.0199 1-4 NB = 34.8669 1-4 EEL = 523.5929 VDWAALS = 3255.7914 EELEC = -27346.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2970000 TIME(PS) = 36940.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -18715.3954 EKtot = 4512.7456 EPtot = -23228.1410 BOND = 53.2381 ANGLE = 151.3998 DIHED = 112.0000 1-4 NB = 35.8087 1-4 EEL = 492.2832 VDWAALS = 3272.5172 EELEC = -27345.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2980000 TIME(PS) = 36960.000 TEMP(K) = 298.39 PRESS = 0.0 Etot = -18884.7761 EKtot = 4426.5029 EPtot = -23311.2790 BOND = 42.1120 ANGLE = 159.8001 DIHED = 109.9779 1-4 NB = 33.5174 1-4 EEL = 527.3037 VDWAALS = 3324.7983 EELEC = -27508.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2990000 TIME(PS) = 36980.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -18701.5984 EKtot = 4476.8237 EPtot = -23178.4221 BOND = 51.2661 ANGLE = 146.6755 DIHED = 113.8077 1-4 NB = 36.8907 1-4 EEL = 488.8858 VDWAALS = 3137.1052 EELEC = -27153.0532 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3000000 TIME(PS) = 37000.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -18685.4318 EKtot = 4470.9561 EPtot = -23156.3879 BOND = 41.3440 ANGLE = 140.5767 DIHED = 111.4864 1-4 NB = 37.2040 1-4 EEL = 488.6113 VDWAALS = 3048.6236 EELEC = -27024.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3010000 TIME(PS) = 37020.000 TEMP(K) = 296.72 PRESS = 0.0 Etot = -18936.6535 EKtot = 4401.7290 EPtot = -23338.3825 BOND = 47.3554 ANGLE = 149.2021 DIHED = 105.3956 1-4 NB = 37.7298 1-4 EEL = 504.0297 VDWAALS = 3449.5438 EELEC = -27631.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3020000 TIME(PS) = 37040.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -18816.0882 EKtot = 4474.6836 EPtot = -23290.7718 BOND = 40.4983 ANGLE = 166.3017 DIHED = 104.6775 1-4 NB = 37.2715 1-4 EEL = 487.2996 VDWAALS = 3186.8980 EELEC = -27313.7184 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3030000 TIME(PS) = 37060.000 TEMP(K) = 296.12 PRESS = 0.0 Etot = -18800.6131 EKtot = 4392.7173 EPtot = -23193.3304 BOND = 40.2569 ANGLE = 156.2530 DIHED = 120.9594 1-4 NB = 38.0281 1-4 EEL = 488.5529 VDWAALS = 3226.3745 EELEC = -27263.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3040000 TIME(PS) = 37080.000 TEMP(K) = 298.07 PRESS = 0.0 Etot = -18876.9995 EKtot = 4421.6934 EPtot = -23298.6929 BOND = 39.0252 ANGLE = 159.1527 DIHED = 109.6334 1-4 NB = 38.4848 1-4 EEL = 525.0331 VDWAALS = 3321.9395 EELEC = -27491.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3050000 TIME(PS) = 37100.000 TEMP(K) = 295.12 PRESS = 0.0 Etot = -18866.5739 EKtot = 4377.9116 EPtot = -23244.4855 BOND = 39.2612 ANGLE = 148.2681 DIHED = 106.7252 1-4 NB = 39.3529 1-4 EEL = 491.7217 VDWAALS = 3233.1282 EELEC = -27302.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3060000 TIME(PS) = 37120.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -18784.5259 EKtot = 4466.0054 EPtot = -23250.5313 BOND = 49.3857 ANGLE = 172.4834 DIHED = 105.0658 1-4 NB = 44.7135 1-4 EEL = 525.8570 VDWAALS = 3252.0233 EELEC = -27400.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3070000 TIME(PS) = 37140.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -18775.8179 EKtot = 4486.1719 EPtot = -23261.9898 BOND = 41.0466 ANGLE = 158.1607 DIHED = 109.1284 1-4 NB = 38.9188 1-4 EEL = 487.8228 VDWAALS = 3178.0977 EELEC = -27275.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3080000 TIME(PS) = 37160.000 TEMP(K) = 297.86 PRESS = 0.0 Etot = -18786.5655 EKtot = 4418.6006 EPtot = -23205.1661 BOND = 40.9474 ANGLE = 145.2892 DIHED = 107.9838 1-4 NB = 32.7429 1-4 EEL = 497.8084 VDWAALS = 3343.7787 EELEC = -27373.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3090000 TIME(PS) = 37180.000 TEMP(K) = 299.49 PRESS = 0.0 Etot = -18758.9607 EKtot = 4442.6909 EPtot = -23201.6516 BOND = 44.2476 ANGLE = 149.9198 DIHED = 107.0239 1-4 NB = 35.9701 1-4 EEL = 486.7889 VDWAALS = 3270.5767 EELEC = -27296.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3100000 TIME(PS) = 37200.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -18669.0663 EKtot = 4506.5112 EPtot = -23175.5775 BOND = 48.2137 ANGLE = 152.3815 DIHED = 113.0949 1-4 NB = 35.8118 1-4 EEL = 500.0906 VDWAALS = 3345.0470 EELEC = -27370.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3110000 TIME(PS) = 37220.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -18725.9947 EKtot = 4467.8486 EPtot = -23193.8433 BOND = 44.2009 ANGLE = 150.9495 DIHED = 116.2993 1-4 NB = 36.7913 1-4 EEL = 537.8345 VDWAALS = 3280.5447 EELEC = -27360.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3120000 TIME(PS) = 37240.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -18732.7390 EKtot = 4468.4976 EPtot = -23201.2365 BOND = 42.1195 ANGLE = 172.8256 DIHED = 107.6257 1-4 NB = 36.7215 1-4 EEL = 518.7325 VDWAALS = 3180.4771 EELEC = -27259.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3130000 TIME(PS) = 37260.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -18790.6901 EKtot = 4480.2515 EPtot = -23270.9415 BOND = 45.6285 ANGLE = 167.4737 DIHED = 105.9283 1-4 NB = 32.9090 1-4 EEL = 479.3034 VDWAALS = 3351.0983 EELEC = -27453.2827 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3140000 TIME(PS) = 37280.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -18687.2031 EKtot = 4504.1396 EPtot = -23191.3428 BOND = 41.7650 ANGLE = 146.4869 DIHED = 107.9607 1-4 NB = 33.8129 1-4 EEL = 516.3339 VDWAALS = 3127.1673 EELEC = -27164.8694 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3150000 TIME(PS) = 37300.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -18677.4367 EKtot = 4455.6382 EPtot = -23133.0749 BOND = 41.6275 ANGLE = 165.9834 DIHED = 115.5977 1-4 NB = 36.7362 1-4 EEL = 581.2570 VDWAALS = 3173.5284 EELEC = -27247.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3160000 TIME(PS) = 37320.000 TEMP(K) = 297.26 PRESS = 0.0 Etot = -18901.4627 EKtot = 4409.6729 EPtot = -23311.1356 BOND = 36.0427 ANGLE = 151.3295 DIHED = 112.4157 1-4 NB = 38.8832 1-4 EEL = 488.8647 VDWAALS = 3311.9952 EELEC = -27450.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3170000 TIME(PS) = 37340.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -18851.5520 EKtot = 4503.4780 EPtot = -23355.0301 BOND = 41.1091 ANGLE = 144.8093 DIHED = 109.6469 1-4 NB = 40.3251 1-4 EEL = 542.5686 VDWAALS = 3301.0294 EELEC = -27534.5185 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3180000 TIME(PS) = 37360.000 TEMP(K) = 299.24 PRESS = 0.0 Etot = -18816.1024 EKtot = 4438.9912 EPtot = -23255.0936 BOND = 48.3596 ANGLE = 142.6806 DIHED = 116.3861 1-4 NB = 36.1448 1-4 EEL = 545.5972 VDWAALS = 3196.7586 EELEC = -27341.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3190000 TIME(PS) = 37380.000 TEMP(K) = 307.73 PRESS = 0.0 Etot = -18652.5760 EKtot = 4565.0435 EPtot = -23217.6194 BOND = 46.4400 ANGLE = 143.7584 DIHED = 120.6901 1-4 NB = 37.3079 1-4 EEL = 584.7917 VDWAALS = 3326.2344 EELEC = -27476.8419 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3200000 TIME(PS) = 37400.000 TEMP(K) = 298.14 PRESS = 0.0 Etot = -18925.5671 EKtot = 4422.7451 EPtot = -23348.3122 BOND = 54.2204 ANGLE = 147.4684 DIHED = 113.8998 1-4 NB = 32.8816 1-4 EEL = 457.7551 VDWAALS = 3271.4529 EELEC = -27425.9904 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3210000 TIME(PS) = 37420.000 TEMP(K) = 305.15 PRESS = 0.0 Etot = -18687.0107 EKtot = 4526.6548 EPtot = -23213.6655 BOND = 49.3654 ANGLE = 153.8898 DIHED = 107.4313 1-4 NB = 31.8029 1-4 EEL = 488.7436 VDWAALS = 3317.7324 EELEC = -27362.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3220000 TIME(PS) = 37440.000 TEMP(K) = 295.63 PRESS = 0.0 Etot = -18791.7152 EKtot = 4385.5137 EPtot = -23177.2289 BOND = 43.0172 ANGLE = 161.5177 DIHED = 114.5327 1-4 NB = 35.2779 1-4 EEL = 584.4821 VDWAALS = 3195.0209 EELEC = -27311.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3230000 TIME(PS) = 37460.000 TEMP(K) = 292.28 PRESS = 0.0 Etot = -18959.5431 EKtot = 4335.8359 EPtot = -23295.3790 BOND = 43.4161 ANGLE = 140.4507 DIHED = 106.5276 1-4 NB = 39.9208 1-4 EEL = 495.4832 VDWAALS = 3282.3334 EELEC = -27403.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3240000 TIME(PS) = 37480.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -18805.0030 EKtot = 4459.6064 EPtot = -23264.6094 BOND = 49.7420 ANGLE = 143.8082 DIHED = 107.2181 1-4 NB = 39.5097 1-4 EEL = 551.2747 VDWAALS = 3362.5977 EELEC = -27518.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3250000 TIME(PS) = 37500.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -18761.5281 EKtot = 4505.6343 EPtot = -23267.1624 BOND = 51.2460 ANGLE = 157.6001 DIHED = 112.2573 1-4 NB = 33.4671 1-4 EEL = 517.1583 VDWAALS = 3293.1099 EELEC = -27432.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3260000 TIME(PS) = 37520.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -18802.1040 EKtot = 4515.2896 EPtot = -23317.3936 BOND = 42.8593 ANGLE = 145.4568 DIHED = 112.2177 1-4 NB = 36.9024 1-4 EEL = 496.1222 VDWAALS = 3296.7112 EELEC = -27447.6631 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3270000 TIME(PS) = 37540.000 TEMP(K) = 298.10 PRESS = 0.0 Etot = -18765.2333 EKtot = 4422.1348 EPtot = -23187.3681 BOND = 43.6863 ANGLE = 138.3475 DIHED = 109.1914 1-4 NB = 33.7884 1-4 EEL = 581.8144 VDWAALS = 3241.8876 EELEC = -27336.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3280000 TIME(PS) = 37560.000 TEMP(K) = 296.51 PRESS = 0.0 Etot = -18699.6945 EKtot = 4398.5073 EPtot = -23098.2019 BOND = 55.8553 ANGLE = 150.6905 DIHED = 106.8229 1-4 NB = 35.5436 1-4 EEL = 490.9311 VDWAALS = 3181.0724 EELEC = -27119.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3290000 TIME(PS) = 37580.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -18797.5626 EKtot = 4477.7192 EPtot = -23275.2819 BOND = 36.7720 ANGLE = 142.2972 DIHED = 113.5100 1-4 NB = 31.8049 1-4 EEL = 584.9255 VDWAALS = 3164.5252 EELEC = -27349.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3300000 TIME(PS) = 37600.000 TEMP(K) = 297.30 PRESS = 0.0 Etot = -18942.5675 EKtot = 4410.2559 EPtot = -23352.8234 BOND = 44.4037 ANGLE = 147.5507 DIHED = 108.8861 1-4 NB = 39.9903 1-4 EEL = 549.9529 VDWAALS = 3265.4711 EELEC = -27509.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3310000 TIME(PS) = 37620.000 TEMP(K) = 291.28 PRESS = 0.0 Etot = -18978.6522 EKtot = 4320.8896 EPtot = -23299.5419 BOND = 45.1312 ANGLE = 140.3866 DIHED = 113.3772 1-4 NB = 35.7146 1-4 EEL = 545.3616 VDWAALS = 3399.7668 EELEC = -27579.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3320000 TIME(PS) = 37640.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18706.8140 EKtot = 4462.4854 EPtot = -23169.2994 BOND = 47.0227 ANGLE = 138.8524 DIHED = 109.4272 1-4 NB = 39.3744 1-4 EEL = 575.9646 VDWAALS = 3238.8593 EELEC = -27318.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3330000 TIME(PS) = 37660.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -18774.2525 EKtot = 4468.5605 EPtot = -23242.8130 BOND = 49.9044 ANGLE = 152.4564 DIHED = 118.9576 1-4 NB = 32.3455 1-4 EEL = 550.6693 VDWAALS = 3150.1122 EELEC = -27297.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3340000 TIME(PS) = 37680.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -18811.0487 EKtot = 4482.6621 EPtot = -23293.7108 BOND = 55.3384 ANGLE = 147.9890 DIHED = 111.6227 1-4 NB = 35.4281 1-4 EEL = 439.3191 VDWAALS = 3190.7054 EELEC = -27274.1134 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3350000 TIME(PS) = 37700.000 TEMP(K) = 299.28 PRESS = 0.0 Etot = -18747.6930 EKtot = 4439.6572 EPtot = -23187.3502 BOND = 45.1698 ANGLE = 154.2030 DIHED = 110.6762 1-4 NB = 35.4310 1-4 EEL = 570.9165 VDWAALS = 3349.7906 EELEC = -27453.5374 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3360000 TIME(PS) = 37720.000 TEMP(K) = 296.71 PRESS = 0.0 Etot = -18869.9574 EKtot = 4401.4824 EPtot = -23271.4398 BOND = 44.3739 ANGLE = 143.7165 DIHED = 113.3530 1-4 NB = 36.0750 1-4 EEL = 546.8147 VDWAALS = 3364.8718 EELEC = -27520.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3370000 TIME(PS) = 37740.000 TEMP(K) = 297.86 PRESS = 0.0 Etot = -18777.5271 EKtot = 4418.5767 EPtot = -23196.1037 BOND = 50.7076 ANGLE = 154.0376 DIHED = 106.5602 1-4 NB = 36.6147 1-4 EEL = 524.1526 VDWAALS = 3253.2886 EELEC = -27321.4650 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3380000 TIME(PS) = 37760.000 TEMP(K) = 295.14 PRESS = 0.0 Etot = -18757.5047 EKtot = 4378.1504 EPtot = -23135.6551 BOND = 43.4822 ANGLE = 152.8622 DIHED = 108.8814 1-4 NB = 31.8223 1-4 EEL = 541.5660 VDWAALS = 3043.2500 EELEC = -27057.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3390000 TIME(PS) = 37780.000 TEMP(K) = 305.31 PRESS = 0.0 Etot = -18698.5972 EKtot = 4529.1074 EPtot = -23227.7046 BOND = 46.1545 ANGLE = 158.4028 DIHED = 111.6848 1-4 NB = 33.3031 1-4 EEL = 498.6307 VDWAALS = 3319.0978 EELEC = -27394.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3400000 TIME(PS) = 37800.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -18672.1457 EKtot = 4499.2178 EPtot = -23171.3634 BOND = 44.3210 ANGLE = 150.5195 DIHED = 114.3571 1-4 NB = 38.4811 1-4 EEL = 491.3510 VDWAALS = 3278.9280 EELEC = -27289.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3410000 TIME(PS) = 37820.000 TEMP(K) = 297.04 PRESS = 0.0 Etot = -18831.9798 EKtot = 4406.3496 EPtot = -23238.3294 BOND = 47.8219 ANGLE = 151.0919 DIHED = 108.2597 1-4 NB = 36.9476 1-4 EEL = 539.8457 VDWAALS = 3228.5374 EELEC = -27350.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3420000 TIME(PS) = 37840.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -18956.5089 EKtot = 4450.6416 EPtot = -23407.1505 BOND = 51.8002 ANGLE = 149.7389 DIHED = 109.0950 1-4 NB = 37.2105 1-4 EEL = 491.9224 VDWAALS = 3257.0396 EELEC = -27503.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3430000 TIME(PS) = 37860.000 TEMP(K) = 297.33 PRESS = 0.0 Etot = -18816.3691 EKtot = 4410.7798 EPtot = -23227.1489 BOND = 42.4406 ANGLE = 160.8470 DIHED = 112.4464 1-4 NB = 36.3132 1-4 EEL = 534.8334 VDWAALS = 3220.4047 EELEC = -27334.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3440000 TIME(PS) = 37880.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -18704.0930 EKtot = 4509.2412 EPtot = -23213.3342 BOND = 42.7271 ANGLE = 157.6129 DIHED = 103.3785 1-4 NB = 36.2697 1-4 EEL = 479.8038 VDWAALS = 3130.3289 EELEC = -27163.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3450000 TIME(PS) = 37900.000 TEMP(K) = 296.18 PRESS = 0.0 Etot = -18955.3289 EKtot = 4393.6846 EPtot = -23349.0135 BOND = 58.0157 ANGLE = 148.8152 DIHED = 112.9390 1-4 NB = 32.3892 1-4 EEL = 497.6881 VDWAALS = 3239.2279 EELEC = -27438.0886 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3460000 TIME(PS) = 37920.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -18755.0796 EKtot = 4477.8906 EPtot = -23232.9702 BOND = 44.4761 ANGLE = 149.4584 DIHED = 108.7521 1-4 NB = 37.5671 1-4 EEL = 541.7250 VDWAALS = 3337.6212 EELEC = -27452.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3470000 TIME(PS) = 37940.000 TEMP(K) = 295.35 PRESS = 0.0 Etot = -18884.1297 EKtot = 4381.3486 EPtot = -23265.4783 BOND = 44.7270 ANGLE = 163.9449 DIHED = 116.2605 1-4 NB = 32.2511 1-4 EEL = 498.4131 VDWAALS = 3331.1556 EELEC = -27452.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3480000 TIME(PS) = 37960.000 TEMP(K) = 298.99 PRESS = 0.0 Etot = -18788.1718 EKtot = 4435.2793 EPtot = -23223.4511 BOND = 46.4287 ANGLE = 167.5274 DIHED = 113.1947 1-4 NB = 31.7369 1-4 EEL = 545.2900 VDWAALS = 3172.4154 EELEC = -27300.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3490000 TIME(PS) = 37980.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -18786.8710 EKtot = 4474.1924 EPtot = -23261.0634 BOND = 64.8986 ANGLE = 157.1443 DIHED = 102.1331 1-4 NB = 35.6088 1-4 EEL = 513.8386 VDWAALS = 3215.1193 EELEC = -27349.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500000 TIME(PS) = 38000.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -18704.9842 EKtot = 4496.4248 EPtot = -23201.4090 BOND = 48.0403 ANGLE = 145.3153 DIHED = 109.1488 1-4 NB = 35.2065 1-4 EEL = 543.0793 VDWAALS = 3230.1630 EELEC = -27312.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3510000 TIME(PS) = 38020.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -18729.6846 EKtot = 4471.7256 EPtot = -23201.4101 BOND = 44.5485 ANGLE = 158.2203 DIHED = 110.0128 1-4 NB = 37.5639 1-4 EEL = 552.1449 VDWAALS = 3182.3601 EELEC = -27286.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3520000 TIME(PS) = 38040.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -18662.7756 EKtot = 4451.3965 EPtot = -23114.1721 BOND = 45.4105 ANGLE = 169.0641 DIHED = 108.2154 1-4 NB = 36.1303 1-4 EEL = 580.8229 VDWAALS = 3233.3125 EELEC = -27287.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3530000 TIME(PS) = 38060.000 TEMP(K) = 295.95 PRESS = 0.0 Etot = -18965.0546 EKtot = 4390.2793 EPtot = -23355.3339 BOND = 42.8184 ANGLE = 149.4549 DIHED = 112.7162 1-4 NB = 32.9738 1-4 EEL = 544.6879 VDWAALS = 3391.3478 EELEC = -27629.3329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3540000 TIME(PS) = 38080.000 TEMP(K) = 304.67 PRESS = 0.0 Etot = -18779.8183 EKtot = 4519.6523 EPtot = -23299.4706 BOND = 48.1674 ANGLE = 168.8090 DIHED = 104.1759 1-4 NB = 35.2383 1-4 EEL = 497.2454 VDWAALS = 3250.7086 EELEC = -27403.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3550000 TIME(PS) = 38100.000 TEMP(K) = 297.73 PRESS = 0.0 Etot = -18975.4674 EKtot = 4416.6543 EPtot = -23392.1217 BOND = 48.8526 ANGLE = 162.9896 DIHED = 113.5710 1-4 NB = 41.7348 1-4 EEL = 495.0993 VDWAALS = 3302.0758 EELEC = -27556.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3560000 TIME(PS) = 38120.000 TEMP(K) = 297.67 PRESS = 0.0 Etot = -18919.3139 EKtot = 4415.7607 EPtot = -23335.0746 BOND = 54.0382 ANGLE = 158.0005 DIHED = 112.3707 1-4 NB = 34.3972 1-4 EEL = 501.7738 VDWAALS = 3360.0274 EELEC = -27555.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3570000 TIME(PS) = 38140.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -18687.4644 EKtot = 4483.2080 EPtot = -23170.6725 BOND = 50.1489 ANGLE = 161.4274 DIHED = 113.3623 1-4 NB = 40.5444 1-4 EEL = 500.0436 VDWAALS = 3372.2709 EELEC = -27408.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3580000 TIME(PS) = 38160.000 TEMP(K) = 298.84 PRESS = 0.0 Etot = -18609.5289 EKtot = 4433.1753 EPtot = -23042.7042 BOND = 48.4722 ANGLE = 157.4734 DIHED = 110.3880 1-4 NB = 33.5383 1-4 EEL = 576.9960 VDWAALS = 3233.6634 EELEC = -27203.2356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3590000 TIME(PS) = 38180.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -18640.4832 EKtot = 4514.5806 EPtot = -23155.0638 BOND = 54.2786 ANGLE = 142.7645 DIHED = 99.2346 1-4 NB = 36.1661 1-4 EEL = 583.4698 VDWAALS = 3298.6669 EELEC = -27369.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3600000 TIME(PS) = 38200.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -18822.5994 EKtot = 4483.2700 EPtot = -23305.8694 BOND = 43.2119 ANGLE = 148.8973 DIHED = 99.8257 1-4 NB = 33.1336 1-4 EEL = 495.5209 VDWAALS = 3274.7191 EELEC = -27401.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3610000 TIME(PS) = 38220.000 TEMP(K) = 299.49 PRESS = 0.0 Etot = -18846.1828 EKtot = 4442.7930 EPtot = -23288.9758 BOND = 45.4957 ANGLE = 153.0668 DIHED = 110.2628 1-4 NB = 34.0002 1-4 EEL = 545.5380 VDWAALS = 3269.0533 EELEC = -27446.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3620000 TIME(PS) = 38240.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -18712.2869 EKtot = 4477.6807 EPtot = -23189.9676 BOND = 39.2615 ANGLE = 144.6484 DIHED = 114.9904 1-4 NB = 38.0336 1-4 EEL = 554.2519 VDWAALS = 3392.8865 EELEC = -27474.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3630000 TIME(PS) = 38260.000 TEMP(K) = 298.12 PRESS = 0.0 Etot = -18778.4986 EKtot = 4422.4502 EPtot = -23200.9488 BOND = 43.2297 ANGLE = 163.0542 DIHED = 99.9593 1-4 NB = 33.3357 1-4 EEL = 488.7051 VDWAALS = 3281.8997 EELEC = -27311.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3640000 TIME(PS) = 38280.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -18747.7312 EKtot = 4483.4277 EPtot = -23231.1589 BOND = 38.1689 ANGLE = 142.7150 DIHED = 107.4655 1-4 NB = 34.4396 1-4 EEL = 545.3046 VDWAALS = 3249.4198 EELEC = -27348.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3650000 TIME(PS) = 38300.000 TEMP(K) = 295.76 PRESS = 0.0 Etot = -18879.4627 EKtot = 4387.4839 EPtot = -23266.9466 BOND = 43.6182 ANGLE = 139.6515 DIHED = 117.9327 1-4 NB = 37.6646 1-4 EEL = 553.8512 VDWAALS = 3247.0436 EELEC = -27406.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3660000 TIME(PS) = 38320.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -18740.5934 EKtot = 4472.2446 EPtot = -23212.8380 BOND = 42.8844 ANGLE = 156.4440 DIHED = 115.9828 1-4 NB = 40.6308 1-4 EEL = 544.3830 VDWAALS = 3304.5321 EELEC = -27417.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3670000 TIME(PS) = 38340.000 TEMP(K) = 297.58 PRESS = 0.0 Etot = -18714.2805 EKtot = 4414.4551 EPtot = -23128.7356 BOND = 50.8511 ANGLE = 140.0929 DIHED = 107.3851 1-4 NB = 37.3491 1-4 EEL = 495.1984 VDWAALS = 3431.8674 EELEC = -27391.4795 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3680000 TIME(PS) = 38360.000 TEMP(K) = 298.91 PRESS = 0.0 Etot = -18770.4129 EKtot = 4434.2002 EPtot = -23204.6131 BOND = 49.9088 ANGLE = 143.6993 DIHED = 101.7619 1-4 NB = 34.2252 1-4 EEL = 496.5340 VDWAALS = 3367.4918 EELEC = -27398.2341 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3690000 TIME(PS) = 38380.000 TEMP(K) = 296.60 PRESS = 0.0 Etot = -18913.6761 EKtot = 4399.8286 EPtot = -23313.5047 BOND = 47.6595 ANGLE = 165.7654 DIHED = 105.8842 1-4 NB = 37.7983 1-4 EEL = 479.3126 VDWAALS = 3233.4462 EELEC = -27383.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3700000 TIME(PS) = 38400.000 TEMP(K) = 297.53 PRESS = 0.0 Etot = -18832.5024 EKtot = 4413.6978 EPtot = -23246.2001 BOND = 42.2225 ANGLE = 160.8917 DIHED = 110.4120 1-4 NB = 37.4112 1-4 EEL = 494.8040 VDWAALS = 3240.2830 EELEC = -27332.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3710000 TIME(PS) = 38420.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -18815.3930 EKtot = 4468.1045 EPtot = -23283.4975 BOND = 37.4203 ANGLE = 148.1798 DIHED = 106.6385 1-4 NB = 34.7639 1-4 EEL = 504.4011 VDWAALS = 3187.6830 EELEC = -27302.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3720000 TIME(PS) = 38440.000 TEMP(K) = 298.64 PRESS = 0.0 Etot = -18770.1016 EKtot = 4430.2109 EPtot = -23200.3125 BOND = 47.9002 ANGLE = 163.2890 DIHED = 110.1471 1-4 NB = 40.5400 1-4 EEL = 544.9938 VDWAALS = 3383.3493 EELEC = -27490.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3730000 TIME(PS) = 38460.000 TEMP(K) = 306.45 PRESS = 0.0 Etot = -18678.5260 EKtot = 4545.9243 EPtot = -23224.4503 BOND = 48.4454 ANGLE = 165.0834 DIHED = 107.9569 1-4 NB = 35.2955 1-4 EEL = 523.6021 VDWAALS = 3229.8211 EELEC = -27334.6547 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3740000 TIME(PS) = 38480.000 TEMP(K) = 306.99 PRESS = 0.0 Etot = -18692.5251 EKtot = 4553.9771 EPtot = -23246.5021 BOND = 44.0619 ANGLE = 145.5399 DIHED = 111.4791 1-4 NB = 38.5592 1-4 EEL = 582.4557 VDWAALS = 3210.6251 EELEC = -27379.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3750000 TIME(PS) = 38500.000 TEMP(K) = 305.17 PRESS = 0.0 Etot = -18758.4228 EKtot = 4527.0469 EPtot = -23285.4697 BOND = 49.3501 ANGLE = 155.3230 DIHED = 102.0820 1-4 NB = 32.2043 1-4 EEL = 550.7664 VDWAALS = 3348.6575 EELEC = -27523.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3760000 TIME(PS) = 38520.000 TEMP(K) = 299.26 PRESS = 0.0 Etot = -18842.7933 EKtot = 4439.3525 EPtot = -23282.1458 BOND = 43.7887 ANGLE = 151.9702 DIHED = 111.7424 1-4 NB = 36.9291 1-4 EEL = 490.3280 VDWAALS = 3264.2306 EELEC = -27381.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3770000 TIME(PS) = 38540.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -18771.4466 EKtot = 4448.5537 EPtot = -23220.0003 BOND = 46.8309 ANGLE = 158.1200 DIHED = 112.8301 1-4 NB = 41.7053 1-4 EEL = 503.3613 VDWAALS = 3229.5363 EELEC = -27312.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3780000 TIME(PS) = 38560.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -18919.0145 EKtot = 4461.6118 EPtot = -23380.6263 BOND = 37.5553 ANGLE = 157.4351 DIHED = 107.8423 1-4 NB = 36.2135 1-4 EEL = 495.1359 VDWAALS = 3174.5978 EELEC = -27389.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3790000 TIME(PS) = 38580.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -18783.3852 EKtot = 4488.2339 EPtot = -23271.6191 BOND = 46.7382 ANGLE = 138.7608 DIHED = 109.2469 1-4 NB = 33.5640 1-4 EEL = 555.0041 VDWAALS = 3272.2656 EELEC = -27427.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3800000 TIME(PS) = 38600.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -18735.8765 EKtot = 4505.5615 EPtot = -23241.4380 BOND = 52.1177 ANGLE = 148.3123 DIHED = 117.0144 1-4 NB = 34.2839 1-4 EEL = 580.3837 VDWAALS = 3270.4710 EELEC = -27444.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3810000 TIME(PS) = 38620.000 TEMP(K) = 306.03 PRESS = 0.0 Etot = -18691.1132 EKtot = 4539.7114 EPtot = -23230.8246 BOND = 45.4331 ANGLE = 155.5740 DIHED = 109.4615 1-4 NB = 37.3634 1-4 EEL = 498.7381 VDWAALS = 3221.4879 EELEC = -27298.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3820000 TIME(PS) = 38640.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -18799.1330 EKtot = 4493.7710 EPtot = -23292.9040 BOND = 37.2436 ANGLE = 148.6366 DIHED = 109.6842 1-4 NB = 35.7490 1-4 EEL = 529.5678 VDWAALS = 3413.1243 EELEC = -27566.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3830000 TIME(PS) = 38660.000 TEMP(K) = 306.68 PRESS = 0.0 Etot = -18647.3189 EKtot = 4549.3574 EPtot = -23196.6763 BOND = 46.9311 ANGLE = 146.8837 DIHED = 110.5460 1-4 NB = 37.7340 1-4 EEL = 595.1191 VDWAALS = 3279.2475 EELEC = -27413.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3840000 TIME(PS) = 38680.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -18711.2377 EKtot = 4482.7788 EPtot = -23194.0165 BOND = 52.8920 ANGLE = 148.5400 DIHED = 111.0939 1-4 NB = 34.9040 1-4 EEL = 544.5894 VDWAALS = 3178.9939 EELEC = -27265.0297 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3850000 TIME(PS) = 38700.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -18782.8032 EKtot = 4517.1528 EPtot = -23299.9560 BOND = 42.4730 ANGLE = 151.7355 DIHED = 114.4638 1-4 NB = 34.9021 1-4 EEL = 541.9693 VDWAALS = 3338.1867 EELEC = -27523.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3860000 TIME(PS) = 38720.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -18778.7093 EKtot = 4466.2446 EPtot = -23244.9539 BOND = 41.7034 ANGLE = 150.9778 DIHED = 115.1311 1-4 NB = 33.7785 1-4 EEL = 551.2820 VDWAALS = 3375.3516 EELEC = -27513.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3870000 TIME(PS) = 38740.000 TEMP(K) = 297.23 PRESS = 0.0 Etot = -18878.8788 EKtot = 4409.1963 EPtot = -23288.0751 BOND = 43.1437 ANGLE = 155.6647 DIHED = 115.6735 1-4 NB = 37.8949 1-4 EEL = 498.5313 VDWAALS = 3408.2949 EELEC = -27547.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3880000 TIME(PS) = 38760.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -18683.2738 EKtot = 4506.7568 EPtot = -23190.0307 BOND = 43.2556 ANGLE = 147.6462 DIHED = 115.0960 1-4 NB = 37.4495 1-4 EEL = 491.8891 VDWAALS = 3308.9229 EELEC = -27334.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3890000 TIME(PS) = 38780.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -18746.4916 EKtot = 4496.0142 EPtot = -23242.5057 BOND = 41.0880 ANGLE = 135.1411 DIHED = 103.6960 1-4 NB = 37.4104 1-4 EEL = 511.8091 VDWAALS = 3308.5889 EELEC = -27380.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3900000 TIME(PS) = 38800.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -18689.4160 EKtot = 4489.6050 EPtot = -23179.0209 BOND = 39.3660 ANGLE = 144.8704 DIHED = 109.6159 1-4 NB = 36.2457 1-4 EEL = 588.1977 VDWAALS = 3330.7970 EELEC = -27428.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3910000 TIME(PS) = 38820.000 TEMP(K) = 298.14 PRESS = 0.0 Etot = -18949.9516 EKtot = 4422.7466 EPtot = -23372.6981 BOND = 52.0585 ANGLE = 150.3959 DIHED = 110.1180 1-4 NB = 30.5671 1-4 EEL = 488.0352 VDWAALS = 3255.8608 EELEC = -27459.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3920000 TIME(PS) = 38840.000 TEMP(K) = 298.51 PRESS = 0.0 Etot = -18670.6986 EKtot = 4428.1636 EPtot = -23098.8622 BOND = 41.1576 ANGLE = 157.7325 DIHED = 111.2636 1-4 NB = 39.3976 1-4 EEL = 584.0358 VDWAALS = 3282.7613 EELEC = -27315.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3930000 TIME(PS) = 38860.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -18738.0832 EKtot = 4447.6255 EPtot = -23185.7087 BOND = 49.7153 ANGLE = 157.1959 DIHED = 104.3662 1-4 NB = 38.2085 1-4 EEL = 429.5214 VDWAALS = 3239.0981 EELEC = -27203.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3940000 TIME(PS) = 38880.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -18621.0447 EKtot = 4501.6187 EPtot = -23122.6634 BOND = 46.3894 ANGLE = 145.6023 DIHED = 112.0336 1-4 NB = 38.5072 1-4 EEL = 582.1957 VDWAALS = 3303.6035 EELEC = -27350.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3950000 TIME(PS) = 38900.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -18839.9807 EKtot = 4459.6948 EPtot = -23299.6755 BOND = 47.2120 ANGLE = 154.6537 DIHED = 102.9568 1-4 NB = 35.8753 1-4 EEL = 494.2624 VDWAALS = 3295.8691 EELEC = -27430.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3960000 TIME(PS) = 38920.000 TEMP(K) = 308.79 PRESS = 0.0 Etot = -18694.9399 EKtot = 4580.7183 EPtot = -23275.6581 BOND = 38.3666 ANGLE = 154.7126 DIHED = 122.1858 1-4 NB = 36.6383 1-4 EEL = 498.8892 VDWAALS = 3313.2793 EELEC = -27439.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3970000 TIME(PS) = 38940.000 TEMP(K) = 304.66 PRESS = 0.0 Etot = -18753.6407 EKtot = 4519.5010 EPtot = -23273.1417 BOND = 39.5475 ANGLE = 156.2187 DIHED = 111.4689 1-4 NB = 34.4273 1-4 EEL = 494.6803 VDWAALS = 3242.2177 EELEC = -27351.7022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3980000 TIME(PS) = 38960.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -18762.1222 EKtot = 4476.0098 EPtot = -23238.1320 BOND = 36.4244 ANGLE = 147.2537 DIHED = 111.0020 1-4 NB = 37.8797 1-4 EEL = 549.6787 VDWAALS = 3175.6007 EELEC = -27295.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3990000 TIME(PS) = 38980.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -18947.5154 EKtot = 4475.1484 EPtot = -23422.6639 BOND = 41.1126 ANGLE = 156.4571 DIHED = 112.8227 1-4 NB = 36.7932 1-4 EEL = 492.7131 VDWAALS = 3345.9878 EELEC = -27608.5505 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4000000 TIME(PS) = 39000.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = -18873.1621 EKtot = 4431.7632 EPtot = -23304.9253 BOND = 35.1138 ANGLE = 146.3607 DIHED = 120.5248 1-4 NB = 35.3976 1-4 EEL = 508.5161 VDWAALS = 3341.3856 EELEC = -27492.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4010000 TIME(PS) = 39020.000 TEMP(K) = 310.61 PRESS = 0.0 Etot = -18631.7090 EKtot = 4607.6709 EPtot = -23239.3799 BOND = 55.7775 ANGLE = 151.5762 DIHED = 109.4885 1-4 NB = 34.8816 1-4 EEL = 568.1180 VDWAALS = 3389.1602 EELEC = -27548.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4020000 TIME(PS) = 39040.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -18737.6088 EKtot = 4504.5098 EPtot = -23242.1185 BOND = 39.7600 ANGLE = 160.4702 DIHED = 115.4839 1-4 NB = 35.4944 1-4 EEL = 571.3017 VDWAALS = 3279.3685 EELEC = -27443.9973 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4030000 TIME(PS) = 39060.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -18856.9707 EKtot = 4441.0586 EPtot = -23298.0293 BOND = 44.4806 ANGLE = 149.9376 DIHED = 111.5925 1-4 NB = 34.9782 1-4 EEL = 524.5942 VDWAALS = 3324.1879 EELEC = -27487.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4040000 TIME(PS) = 39080.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -18778.5887 EKtot = 4479.9312 EPtot = -23258.5199 BOND = 46.9212 ANGLE = 147.2014 DIHED = 116.5681 1-4 NB = 38.6199 1-4 EEL = 495.8934 VDWAALS = 3373.7921 EELEC = -27477.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4050000 TIME(PS) = 39100.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -18714.6122 EKtot = 4442.6309 EPtot = -23157.2431 BOND = 39.1128 ANGLE = 134.3661 DIHED = 112.9166 1-4 NB = 37.3254 1-4 EEL = 484.6623 VDWAALS = 3262.8705 EELEC = -27228.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4060000 TIME(PS) = 39120.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -18869.9676 EKtot = 4493.4683 EPtot = -23363.4359 BOND = 61.2210 ANGLE = 158.9103 DIHED = 107.1203 1-4 NB = 32.2217 1-4 EEL = 473.9182 VDWAALS = 3364.8783 EELEC = -27561.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4070000 TIME(PS) = 39140.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -18866.2123 EKtot = 4445.5903 EPtot = -23311.8026 BOND = 49.0168 ANGLE = 142.9136 DIHED = 116.5203 1-4 NB = 38.9886 1-4 EEL = 553.5606 VDWAALS = 3312.8942 EELEC = -27525.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4080000 TIME(PS) = 39160.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -18822.3834 EKtot = 4498.1133 EPtot = -23320.4967 BOND = 42.5938 ANGLE = 151.4079 DIHED = 111.8569 1-4 NB = 33.9408 1-4 EEL = 545.2448 VDWAALS = 3282.4732 EELEC = -27488.0142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4090000 TIME(PS) = 39180.000 TEMP(K) = 291.34 PRESS = 0.0 Etot = -18887.8021 EKtot = 4321.9097 EPtot = -23209.7118 BOND = 56.9543 ANGLE = 153.4312 DIHED = 107.2388 1-4 NB = 36.3290 1-4 EEL = 500.8451 VDWAALS = 3170.9039 EELEC = -27235.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4100000 TIME(PS) = 39200.000 TEMP(K) = 297.86 PRESS = 0.0 Etot = -18908.7807 EKtot = 4418.6299 EPtot = -23327.4106 BOND = 35.8242 ANGLE = 143.6301 DIHED = 105.5146 1-4 NB = 37.9345 1-4 EEL = 540.1476 VDWAALS = 3307.2720 EELEC = -27497.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4110000 TIME(PS) = 39220.000 TEMP(K) = 296.68 PRESS = 0.0 Etot = -18837.8326 EKtot = 4401.1074 EPtot = -23238.9400 BOND = 47.8005 ANGLE = 170.9299 DIHED = 112.7548 1-4 NB = 35.3665 1-4 EEL = 527.8955 VDWAALS = 3228.8646 EELEC = -27362.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4120000 TIME(PS) = 39240.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -18866.9411 EKtot = 4466.1157 EPtot = -23333.0568 BOND = 51.6261 ANGLE = 162.1616 DIHED = 112.0157 1-4 NB = 34.4680 1-4 EEL = 533.8702 VDWAALS = 3190.0602 EELEC = -27417.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4130000 TIME(PS) = 39260.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -18880.4063 EKtot = 4505.0757 EPtot = -23385.4820 BOND = 39.3482 ANGLE = 154.3167 DIHED = 116.9086 1-4 NB = 38.5331 1-4 EEL = 493.3060 VDWAALS = 3224.8239 EELEC = -27452.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4140000 TIME(PS) = 39280.000 TEMP(K) = 294.74 PRESS = 0.0 Etot = -18739.1739 EKtot = 4372.2793 EPtot = -23111.4532 BOND = 57.6480 ANGLE = 153.5257 DIHED = 112.2906 1-4 NB = 37.7012 1-4 EEL = 521.3753 VDWAALS = 3331.2953 EELEC = -27325.2894 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4150000 TIME(PS) = 39300.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -18833.5431 EKtot = 4514.3315 EPtot = -23347.8746 BOND = 41.7246 ANGLE = 153.3403 DIHED = 112.6090 1-4 NB = 33.5765 1-4 EEL = 489.6180 VDWAALS = 3260.7375 EELEC = -27439.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4160000 TIME(PS) = 39320.000 TEMP(K) = 294.96 PRESS = 0.0 Etot = -18811.1458 EKtot = 4375.5347 EPtot = -23186.6805 BOND = 51.7448 ANGLE = 137.9636 DIHED = 115.2714 1-4 NB = 40.1562 1-4 EEL = 490.8712 VDWAALS = 3370.0987 EELEC = -27392.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4170000 TIME(PS) = 39340.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -18707.3747 EKtot = 4504.0234 EPtot = -23211.3981 BOND = 56.9340 ANGLE = 161.7315 DIHED = 110.8108 1-4 NB = 36.5258 1-4 EEL = 537.4894 VDWAALS = 3138.8671 EELEC = -27253.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4180000 TIME(PS) = 39360.000 TEMP(K) = 299.37 PRESS = 0.0 Etot = -18771.7218 EKtot = 4441.0112 EPtot = -23212.7331 BOND = 44.4903 ANGLE = 150.4469 DIHED = 118.2951 1-4 NB = 35.0791 1-4 EEL = 495.8513 VDWAALS = 3375.9443 EELEC = -27432.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4190000 TIME(PS) = 39380.000 TEMP(K) = 297.20 PRESS = 0.0 Etot = -18933.2723 EKtot = 4408.8076 EPtot = -23342.0800 BOND = 45.2705 ANGLE = 147.6163 DIHED = 111.4415 1-4 NB = 33.4273 1-4 EEL = 529.3183 VDWAALS = 3373.3473 EELEC = -27582.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4200000 TIME(PS) = 39400.000 TEMP(K) = 295.20 PRESS = 0.0 Etot = -18776.7246 EKtot = 4379.0723 EPtot = -23155.7969 BOND = 41.7667 ANGLE = 146.4702 DIHED = 110.7194 1-4 NB = 40.2167 1-4 EEL = 541.0116 VDWAALS = 3285.9997 EELEC = -27321.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4210000 TIME(PS) = 39420.000 TEMP(K) = 305.38 PRESS = 0.0 Etot = -18777.5781 EKtot = 4530.1699 EPtot = -23307.7480 BOND = 44.0208 ANGLE = 165.8960 DIHED = 109.1601 1-4 NB = 35.0087 1-4 EEL = 481.8180 VDWAALS = 3306.2346 EELEC = -27449.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4220000 TIME(PS) = 39440.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -18888.2597 EKtot = 4482.7949 EPtot = -23371.0546 BOND = 44.9595 ANGLE = 146.6393 DIHED = 106.1264 1-4 NB = 32.5572 1-4 EEL = 485.0038 VDWAALS = 3253.2339 EELEC = -27439.5746 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4230000 TIME(PS) = 39460.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -18698.4221 EKtot = 4467.1475 EPtot = -23165.5696 BOND = 43.2125 ANGLE = 156.1186 DIHED = 107.8966 1-4 NB = 35.7837 1-4 EEL = 486.7934 VDWAALS = 3265.5417 EELEC = -27260.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4240000 TIME(PS) = 39480.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -18746.6711 EKtot = 4493.4204 EPtot = -23240.0915 BOND = 47.3311 ANGLE = 146.7348 DIHED = 110.6651 1-4 NB = 33.3928 1-4 EEL = 485.1444 VDWAALS = 3178.0802 EELEC = -27241.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4250000 TIME(PS) = 39500.000 TEMP(K) = 298.33 PRESS = 0.0 Etot = -18745.3779 EKtot = 4425.6011 EPtot = -23170.9790 BOND = 43.3018 ANGLE = 145.7576 DIHED = 117.4984 1-4 NB = 35.4592 1-4 EEL = 530.1915 VDWAALS = 3213.0273 EELEC = -27256.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4260000 TIME(PS) = 39520.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = -18964.7763 EKtot = 4431.7017 EPtot = -23396.4780 BOND = 49.9252 ANGLE = 156.2101 DIHED = 117.0518 1-4 NB = 34.1385 1-4 EEL = 501.1343 VDWAALS = 3361.9689 EELEC = -27616.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4270000 TIME(PS) = 39540.000 TEMP(K) = 299.03 PRESS = 0.0 Etot = -18770.7798 EKtot = 4435.9551 EPtot = -23206.7349 BOND = 46.1991 ANGLE = 142.3236 DIHED = 117.1051 1-4 NB = 32.8741 1-4 EEL = 496.0733 VDWAALS = 3290.8896 EELEC = -27332.1998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4280000 TIME(PS) = 39560.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -18734.8788 EKtot = 4484.7773 EPtot = -23219.6562 BOND = 47.4007 ANGLE = 152.5035 DIHED = 118.8759 1-4 NB = 35.9698 1-4 EEL = 537.1430 VDWAALS = 3202.0161 EELEC = -27313.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4290000 TIME(PS) = 39580.000 TEMP(K) = 297.92 PRESS = 0.0 Etot = -18741.8651 EKtot = 4419.4341 EPtot = -23161.2992 BOND = 40.5463 ANGLE = 142.3571 DIHED = 110.7939 1-4 NB = 40.9681 1-4 EEL = 536.6601 VDWAALS = 3177.9961 EELEC = -27210.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4300000 TIME(PS) = 39600.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -18891.2283 EKtot = 4492.4360 EPtot = -23383.6644 BOND = 40.1856 ANGLE = 150.3013 DIHED = 104.8317 1-4 NB = 37.6455 1-4 EEL = 488.5784 VDWAALS = 3486.7262 EELEC = -27691.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4310000 TIME(PS) = 39620.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -18748.3112 EKtot = 4462.5576 EPtot = -23210.8689 BOND = 47.5233 ANGLE = 157.7127 DIHED = 117.2246 1-4 NB = 34.5260 1-4 EEL = 499.0228 VDWAALS = 3137.5055 EELEC = -27204.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4320000 TIME(PS) = 39640.000 TEMP(K) = 293.10 PRESS = 0.0 Etot = -18939.0291 EKtot = 4347.9878 EPtot = -23287.0169 BOND = 44.0955 ANGLE = 146.1610 DIHED = 104.1088 1-4 NB = 37.3431 1-4 EEL = 496.2452 VDWAALS = 3299.0181 EELEC = -27413.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4330000 TIME(PS) = 39660.000 TEMP(K) = 306.14 PRESS = 0.0 Etot = -18597.0054 EKtot = 4541.3652 EPtot = -23138.3706 BOND = 57.6173 ANGLE = 152.7535 DIHED = 110.0890 1-4 NB = 36.2311 1-4 EEL = 474.9147 VDWAALS = 3226.8829 EELEC = -27196.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4340000 TIME(PS) = 39680.000 TEMP(K) = 305.38 PRESS = 0.0 Etot = -18670.5985 EKtot = 4530.0537 EPtot = -23200.6522 BOND = 53.4476 ANGLE = 145.4814 DIHED = 113.0426 1-4 NB = 39.8915 1-4 EEL = 590.7326 VDWAALS = 3295.4049 EELEC = -27438.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4350000 TIME(PS) = 39700.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -18831.1199 EKtot = 4478.6611 EPtot = -23309.7810 BOND = 38.8590 ANGLE = 152.3070 DIHED = 111.8020 1-4 NB = 32.2559 1-4 EEL = 487.2700 VDWAALS = 3212.8820 EELEC = -27345.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4360000 TIME(PS) = 39720.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -18896.7716 EKtot = 4485.7144 EPtot = -23382.4860 BOND = 47.7155 ANGLE = 144.0442 DIHED = 114.7227 1-4 NB = 37.7160 1-4 EEL = 495.7509 VDWAALS = 3339.5722 EELEC = -27562.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4370000 TIME(PS) = 39740.000 TEMP(K) = 298.50 PRESS = 0.0 Etot = -18862.0413 EKtot = 4428.0718 EPtot = -23290.1131 BOND = 51.0702 ANGLE = 151.6466 DIHED = 107.3136 1-4 NB = 36.6037 1-4 EEL = 493.9476 VDWAALS = 3240.6968 EELEC = -27371.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4380000 TIME(PS) = 39760.000 TEMP(K) = 305.01 PRESS = 0.0 Etot = -18700.3275 EKtot = 4524.6089 EPtot = -23224.9364 BOND = 53.3943 ANGLE = 161.1089 DIHED = 107.9883 1-4 NB = 32.8059 1-4 EEL = 490.5232 VDWAALS = 3308.4626 EELEC = -27379.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4390000 TIME(PS) = 39780.000 TEMP(K) = 294.99 PRESS = 0.0 Etot = -18894.2630 EKtot = 4375.9419 EPtot = -23270.2049 BOND = 49.7045 ANGLE = 153.7846 DIHED = 105.0046 1-4 NB = 39.2326 1-4 EEL = 535.4540 VDWAALS = 3341.5297 EELEC = -27494.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4400000 TIME(PS) = 39800.000 TEMP(K) = 297.57 PRESS = 0.0 Etot = -18913.6166 EKtot = 4414.2852 EPtot = -23327.9017 BOND = 45.7118 ANGLE = 158.2046 DIHED = 105.4489 1-4 NB = 35.8173 1-4 EEL = 519.4982 VDWAALS = 3311.6940 EELEC = -27504.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4410000 TIME(PS) = 39820.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -18918.2113 EKtot = 4500.4741 EPtot = -23418.6854 BOND = 41.7770 ANGLE = 159.9700 DIHED = 96.7420 1-4 NB = 34.0298 1-4 EEL = 500.0042 VDWAALS = 3357.7550 EELEC = -27608.9633 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4420000 TIME(PS) = 39840.000 TEMP(K) = 305.84 PRESS = 0.0 Etot = -18602.2082 EKtot = 4536.8887 EPtot = -23139.0969 BOND = 51.2402 ANGLE = 140.7283 DIHED = 99.8769 1-4 NB = 40.3027 1-4 EEL = 496.5276 VDWAALS = 3265.9627 EELEC = -27233.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4430000 TIME(PS) = 39860.000 TEMP(K) = 304.76 PRESS = 0.0 Etot = -18728.2799 EKtot = 4520.9092 EPtot = -23249.1891 BOND = 49.4893 ANGLE = 155.6969 DIHED = 110.1454 1-4 NB = 31.5044 1-4 EEL = 541.6427 VDWAALS = 3223.1893 EELEC = -27360.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4440000 TIME(PS) = 39880.000 TEMP(K) = 298.86 PRESS = 0.0 Etot = -18814.4770 EKtot = 4433.4004 EPtot = -23247.8774 BOND = 44.7729 ANGLE = 153.7094 DIHED = 114.5234 1-4 NB = 33.3427 1-4 EEL = 447.4975 VDWAALS = 3303.2221 EELEC = -27344.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4450000 TIME(PS) = 39900.000 TEMP(K) = 295.65 PRESS = 0.0 Etot = -18944.8856 EKtot = 4385.7393 EPtot = -23330.6249 BOND = 37.6134 ANGLE = 149.3581 DIHED = 102.7568 1-4 NB = 35.0582 1-4 EEL = 507.1802 VDWAALS = 3261.5959 EELEC = -27424.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4460000 TIME(PS) = 39920.000 TEMP(K) = 299.34 PRESS = 0.0 Etot = -18883.1662 EKtot = 4440.5835 EPtot = -23323.7497 BOND = 47.3842 ANGLE = 136.8000 DIHED = 118.0401 1-4 NB = 29.8059 1-4 EEL = 499.4534 VDWAALS = 3266.9982 EELEC = -27422.2315 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4470000 TIME(PS) = 39940.000 TEMP(K) = 298.04 PRESS = 0.0 Etot = -18829.6523 EKtot = 4421.2275 EPtot = -23250.8798 BOND = 42.8631 ANGLE = 155.0620 DIHED = 114.9295 1-4 NB = 33.1273 1-4 EEL = 511.2871 VDWAALS = 3252.9582 EELEC = -27361.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4480000 TIME(PS) = 39960.000 TEMP(K) = 297.88 PRESS = 0.0 Etot = -18686.6628 EKtot = 4418.8149 EPtot = -23105.4777 BOND = 43.7477 ANGLE = 161.1228 DIHED = 110.6434 1-4 NB = 33.3634 1-4 EEL = 538.0664 VDWAALS = 3244.1918 EELEC = -27236.6132 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4490000 TIME(PS) = 39980.000 TEMP(K) = 296.93 PRESS = 0.0 Etot = -18877.2261 EKtot = 4404.8247 EPtot = -23282.0508 BOND = 48.6605 ANGLE = 151.3914 DIHED = 109.1570 1-4 NB = 37.2978 1-4 EEL = 509.6764 VDWAALS = 3273.1717 EELEC = -27411.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4500000 TIME(PS) = 40000.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -18760.4429 EKtot = 4504.2788 EPtot = -23264.7218 BOND = 53.4035 ANGLE = 160.9033 DIHED = 106.7019 1-4 NB = 33.5008 1-4 EEL = 501.9335 VDWAALS = 3194.6574 EELEC = -27315.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4510000 TIME(PS) = 40020.000 TEMP(K) = 298.39 PRESS = 0.0 Etot = -18794.1631 EKtot = 4426.3604 EPtot = -23220.5234 BOND = 49.3781 ANGLE = 158.3890 DIHED = 116.7718 1-4 NB = 34.2830 1-4 EEL = 493.3189 VDWAALS = 3290.5838 EELEC = -27363.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4520000 TIME(PS) = 40040.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -18897.0015 EKtot = 4462.6689 EPtot = -23359.6705 BOND = 42.2515 ANGLE = 151.4663 DIHED = 112.1378 1-4 NB = 34.5491 1-4 EEL = 501.2831 VDWAALS = 3395.0362 EELEC = -27596.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4530000 TIME(PS) = 40060.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -18793.4604 EKtot = 4490.8979 EPtot = -23284.3583 BOND = 40.8605 ANGLE = 163.1153 DIHED = 110.8061 1-4 NB = 37.1985 1-4 EEL = 549.1814 VDWAALS = 3244.9704 EELEC = -27430.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4540000 TIME(PS) = 40080.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -18659.4647 EKtot = 4450.7212 EPtot = -23110.1859 BOND = 75.2574 ANGLE = 163.6579 DIHED = 117.4486 1-4 NB = 34.8493 1-4 EEL = 502.6003 VDWAALS = 3210.8307 EELEC = -27214.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4550000 TIME(PS) = 40100.000 TEMP(K) = 299.19 PRESS = 0.0 Etot = -18846.1291 EKtot = 4438.3057 EPtot = -23284.4348 BOND = 48.4677 ANGLE = 164.3438 DIHED = 118.6983 1-4 NB = 37.9207 1-4 EEL = 432.8588 VDWAALS = 3254.2296 EELEC = -27340.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4560000 TIME(PS) = 40120.000 TEMP(K) = 308.04 PRESS = 0.0 Etot = -18640.0576 EKtot = 4569.5747 EPtot = -23209.6323 BOND = 45.5714 ANGLE = 145.9629 DIHED = 111.9440 1-4 NB = 35.2752 1-4 EEL = 440.0156 VDWAALS = 3357.5622 EELEC = -27345.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4570000 TIME(PS) = 40140.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -18815.7208 EKtot = 4469.2334 EPtot = -23284.9542 BOND = 50.1825 ANGLE = 140.9655 DIHED = 116.9216 1-4 NB = 40.2755 1-4 EEL = 492.9518 VDWAALS = 3115.9699 EELEC = -27242.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4580000 TIME(PS) = 40160.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -18731.3307 EKtot = 4486.5132 EPtot = -23217.8438 BOND = 58.0677 ANGLE = 141.6982 DIHED = 112.0185 1-4 NB = 34.9681 1-4 EEL = 543.4559 VDWAALS = 3225.2334 EELEC = -27333.2856 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4590000 TIME(PS) = 40180.000 TEMP(K) = 297.71 PRESS = 0.0 Etot = -18840.4937 EKtot = 4416.2847 EPtot = -23256.7784 BOND = 47.2937 ANGLE = 146.6507 DIHED = 114.4420 1-4 NB = 37.0886 1-4 EEL = 503.9076 VDWAALS = 3052.2154 EELEC = -27158.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4600000 TIME(PS) = 40200.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -18867.0815 EKtot = 4468.1738 EPtot = -23335.2553 BOND = 46.3294 ANGLE = 138.2537 DIHED = 109.1175 1-4 NB = 30.9670 1-4 EEL = 484.4942 VDWAALS = 3340.8511 EELEC = -27485.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4610000 TIME(PS) = 40220.000 TEMP(K) = 296.43 PRESS = 0.0 Etot = -18859.5662 EKtot = 4397.3018 EPtot = -23256.8679 BOND = 40.8783 ANGLE = 154.5356 DIHED = 123.6261 1-4 NB = 39.5293 1-4 EEL = 500.7051 VDWAALS = 3276.1411 EELEC = -27392.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4620000 TIME(PS) = 40240.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -18712.6595 EKtot = 4488.4795 EPtot = -23201.1390 BOND = 42.5239 ANGLE = 152.6333 DIHED = 102.9640 1-4 NB = 39.3841 1-4 EEL = 539.3036 VDWAALS = 3199.4505 EELEC = -27277.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4630000 TIME(PS) = 40260.000 TEMP(K) = 294.62 PRESS = 0.0 Etot = -18915.0919 EKtot = 4370.4795 EPtot = -23285.5713 BOND = 36.0115 ANGLE = 147.1190 DIHED = 111.5287 1-4 NB = 30.3866 1-4 EEL = 486.9538 VDWAALS = 3322.9692 EELEC = -27420.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4640000 TIME(PS) = 40280.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -18842.2971 EKtot = 4454.3628 EPtot = -23296.6599 BOND = 47.2501 ANGLE = 144.4243 DIHED = 110.4684 1-4 NB = 37.3917 1-4 EEL = 493.9693 VDWAALS = 3268.9748 EELEC = -27399.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4650000 TIME(PS) = 40300.000 TEMP(K) = 297.23 PRESS = 0.0 Etot = -18819.7903 EKtot = 4409.2261 EPtot = -23229.0164 BOND = 36.3726 ANGLE = 165.2334 DIHED = 109.2361 1-4 NB = 34.3102 1-4 EEL = 530.3294 VDWAALS = 3313.2724 EELEC = -27417.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4660000 TIME(PS) = 40320.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = -18927.4562 EKtot = 4445.2646 EPtot = -23372.7208 BOND = 52.4028 ANGLE = 154.5350 DIHED = 114.1096 1-4 NB = 36.3615 1-4 EEL = 493.3502 VDWAALS = 3342.3968 EELEC = -27565.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4670000 TIME(PS) = 40340.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -18817.7774 EKtot = 4449.4741 EPtot = -23267.2515 BOND = 45.3246 ANGLE = 150.5830 DIHED = 117.8222 1-4 NB = 31.0303 1-4 EEL = 508.3629 VDWAALS = 3367.8747 EELEC = -27488.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4680000 TIME(PS) = 40360.000 TEMP(K) = 297.88 PRESS = 0.0 Etot = -18793.8157 EKtot = 4418.8618 EPtot = -23212.6775 BOND = 43.9998 ANGLE = 138.3106 DIHED = 115.7117 1-4 NB = 33.5492 1-4 EEL = 536.1207 VDWAALS = 3355.2874 EELEC = -27435.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4690000 TIME(PS) = 40380.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -18803.8278 EKtot = 4457.3179 EPtot = -23261.1457 BOND = 42.7444 ANGLE = 146.3615 DIHED = 111.7061 1-4 NB = 30.7928 1-4 EEL = 509.1839 VDWAALS = 3221.4534 EELEC = -27323.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4700000 TIME(PS) = 40400.000 TEMP(K) = 296.27 PRESS = 0.0 Etot = -18940.4356 EKtot = 4395.0239 EPtot = -23335.4596 BOND = 45.6252 ANGLE = 149.2572 DIHED = 121.0750 1-4 NB = 35.3772 1-4 EEL = 498.5991 VDWAALS = 3227.8887 EELEC = -27413.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4710000 TIME(PS) = 40420.000 TEMP(K) = 298.23 PRESS = 0.0 Etot = -18841.9688 EKtot = 4424.0981 EPtot = -23266.0669 BOND = 55.1556 ANGLE = 150.6134 DIHED = 114.6695 1-4 NB = 34.5813 1-4 EEL = 530.4111 VDWAALS = 3307.1791 EELEC = -27458.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4720000 TIME(PS) = 40440.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -18765.6294 EKtot = 4506.7861 EPtot = -23272.4155 BOND = 52.7934 ANGLE = 157.7790 DIHED = 106.6582 1-4 NB = 35.0781 1-4 EEL = 504.5458 VDWAALS = 3343.4135 EELEC = -27472.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4730000 TIME(PS) = 40460.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -18685.7321 EKtot = 4514.9360 EPtot = -23200.6682 BOND = 48.3400 ANGLE = 143.5756 DIHED = 119.5062 1-4 NB = 33.6692 1-4 EEL = 501.3268 VDWAALS = 3200.0931 EELEC = -27247.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4740000 TIME(PS) = 40480.000 TEMP(K) = 308.85 PRESS = 0.0 Etot = -18641.9965 EKtot = 4581.5654 EPtot = -23223.5619 BOND = 43.0517 ANGLE = 149.5311 DIHED = 112.7885 1-4 NB = 40.8941 1-4 EEL = 504.5407 VDWAALS = 3187.9831 EELEC = -27262.3512 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4750000 TIME(PS) = 40500.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -18832.9884 EKtot = 4448.6050 EPtot = -23281.5934 BOND = 48.9887 ANGLE = 147.7446 DIHED = 116.2008 1-4 NB = 35.1533 1-4 EEL = 497.6678 VDWAALS = 3241.8352 EELEC = -27369.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4760000 TIME(PS) = 40520.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -18727.6426 EKtot = 4505.9854 EPtot = -23233.6279 BOND = 48.9785 ANGLE = 142.6722 DIHED = 107.4257 1-4 NB = 33.9549 1-4 EEL = 485.0704 VDWAALS = 3263.1722 EELEC = -27314.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4770000 TIME(PS) = 40540.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -18832.3972 EKtot = 4450.6558 EPtot = -23283.0530 BOND = 49.1378 ANGLE = 153.1857 DIHED = 117.1651 1-4 NB = 33.0606 1-4 EEL = 498.6388 VDWAALS = 3324.5905 EELEC = -27458.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4780000 TIME(PS) = 40560.000 TEMP(K) = 299.28 PRESS = 0.0 Etot = -18902.6835 EKtot = 4439.6958 EPtot = -23342.3793 BOND = 50.1639 ANGLE = 166.7366 DIHED = 102.5748 1-4 NB = 32.0588 1-4 EEL = 489.5820 VDWAALS = 3299.5859 EELEC = -27483.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4790000 TIME(PS) = 40580.000 TEMP(K) = 299.29 PRESS = 0.0 Etot = -18663.4886 EKtot = 4439.8252 EPtot = -23103.3138 BOND = 48.8739 ANGLE = 171.2957 DIHED = 103.9874 1-4 NB = 38.7481 1-4 EEL = 504.3326 VDWAALS = 3193.2849 EELEC = -27163.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4800000 TIME(PS) = 40600.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -18861.2250 EKtot = 4451.2324 EPtot = -23312.4575 BOND = 41.1903 ANGLE = 136.0815 DIHED = 112.9256 1-4 NB = 35.9169 1-4 EEL = 488.7626 VDWAALS = 3238.5450 EELEC = -27365.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4810000 TIME(PS) = 40620.000 TEMP(K) = 297.43 PRESS = 0.0 Etot = -18735.8454 EKtot = 4412.2031 EPtot = -23148.0485 BOND = 40.3310 ANGLE = 155.7154 DIHED = 111.5309 1-4 NB = 32.5175 1-4 EEL = 485.3392 VDWAALS = 3211.4243 EELEC = -27184.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4820000 TIME(PS) = 40640.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -18773.4288 EKtot = 4455.7637 EPtot = -23229.1925 BOND = 44.0181 ANGLE = 178.4786 DIHED = 114.0929 1-4 NB = 35.4328 1-4 EEL = 512.1681 VDWAALS = 3249.8627 EELEC = -27363.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4830000 TIME(PS) = 40660.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -18672.8986 EKtot = 4494.6357 EPtot = -23167.5344 BOND = 42.8029 ANGLE = 144.3620 DIHED = 101.6187 1-4 NB = 37.1610 1-4 EEL = 487.0226 VDWAALS = 3227.8475 EELEC = -27208.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4840000 TIME(PS) = 40680.000 TEMP(K) = 299.16 PRESS = 0.0 Etot = -18882.9099 EKtot = 4437.8506 EPtot = -23320.7605 BOND = 45.1687 ANGLE = 135.3242 DIHED = 114.9586 1-4 NB = 39.9983 1-4 EEL = 507.6102 VDWAALS = 3215.5638 EELEC = -27379.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4850000 TIME(PS) = 40700.000 TEMP(K) = 297.14 PRESS = 0.0 Etot = -18618.1359 EKtot = 4407.8662 EPtot = -23026.0021 BOND = 41.0384 ANGLE = 154.3193 DIHED = 102.8519 1-4 NB = 34.2419 1-4 EEL = 528.9485 VDWAALS = 3311.7023 EELEC = -27199.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4860000 TIME(PS) = 40720.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -18836.1673 EKtot = 4440.1890 EPtot = -23276.3563 BOND = 49.3838 ANGLE = 143.6106 DIHED = 105.7555 1-4 NB = 34.8565 1-4 EEL = 526.8636 VDWAALS = 3362.7073 EELEC = -27499.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4870000 TIME(PS) = 40740.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -18825.4413 EKtot = 4456.9268 EPtot = -23282.3681 BOND = 44.0695 ANGLE = 148.6194 DIHED = 115.7150 1-4 NB = 35.9683 1-4 EEL = 485.4481 VDWAALS = 3287.3538 EELEC = -27399.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4880000 TIME(PS) = 40760.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -18727.1108 EKtot = 4448.8950 EPtot = -23176.0058 BOND = 57.1226 ANGLE = 149.4031 DIHED = 111.2239 1-4 NB = 33.7979 1-4 EEL = 485.8803 VDWAALS = 3175.6135 EELEC = -27189.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4890000 TIME(PS) = 40780.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -18818.9920 EKtot = 4471.4731 EPtot = -23290.4651 BOND = 42.0269 ANGLE = 144.4447 DIHED = 96.4970 1-4 NB = 34.1191 1-4 EEL = 489.6480 VDWAALS = 3335.9641 EELEC = -27433.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4900000 TIME(PS) = 40800.000 TEMP(K) = 306.92 PRESS = 0.0 Etot = -18735.0017 EKtot = 4552.9668 EPtot = -23287.9685 BOND = 43.4234 ANGLE = 146.6719 DIHED = 103.5361 1-4 NB = 37.7572 1-4 EEL = 496.0432 VDWAALS = 3195.7009 EELEC = -27311.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4910000 TIME(PS) = 40820.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -18728.4419 EKtot = 4450.7554 EPtot = -23179.1973 BOND = 56.4140 ANGLE = 163.8875 DIHED = 113.2800 1-4 NB = 29.8034 1-4 EEL = 581.8773 VDWAALS = 3269.4637 EELEC = -27393.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4920000 TIME(PS) = 40840.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -18920.0460 EKtot = 4461.3516 EPtot = -23381.3975 BOND = 42.5992 ANGLE = 151.4375 DIHED = 118.2068 1-4 NB = 38.4396 1-4 EEL = 490.0479 VDWAALS = 3290.4913 EELEC = -27512.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4930000 TIME(PS) = 40860.000 TEMP(K) = 299.47 PRESS = 0.0 Etot = -18746.4757 EKtot = 4442.4185 EPtot = -23188.8941 BOND = 42.4718 ANGLE = 153.9266 DIHED = 112.8844 1-4 NB = 37.5404 1-4 EEL = 552.6968 VDWAALS = 3320.3485 EELEC = -27408.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4940000 TIME(PS) = 40880.000 TEMP(K) = 298.64 PRESS = 0.0 Etot = -18874.6105 EKtot = 4430.2061 EPtot = -23304.8165 BOND = 43.9816 ANGLE = 147.6386 DIHED = 106.6701 1-4 NB = 34.3708 1-4 EEL = 513.8637 VDWAALS = 3211.7283 EELEC = -27363.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4950000 TIME(PS) = 40900.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -18853.7719 EKtot = 4463.8994 EPtot = -23317.6713 BOND = 40.7730 ANGLE = 144.3662 DIHED = 116.7615 1-4 NB = 39.6598 1-4 EEL = 497.4491 VDWAALS = 3274.2445 EELEC = -27430.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4960000 TIME(PS) = 40920.000 TEMP(K) = 296.68 PRESS = 0.0 Etot = -18762.8385 EKtot = 4401.0352 EPtot = -23163.8736 BOND = 38.3625 ANGLE = 152.2971 DIHED = 117.7677 1-4 NB = 35.2198 1-4 EEL = 488.5854 VDWAALS = 3188.4226 EELEC = -27184.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4970000 TIME(PS) = 40940.000 TEMP(K) = 305.35 PRESS = 0.0 Etot = -18888.5005 EKtot = 4529.7300 EPtot = -23418.2305 BOND = 37.9175 ANGLE = 144.5295 DIHED = 107.6018 1-4 NB = 43.3195 1-4 EEL = 498.2839 VDWAALS = 3209.9315 EELEC = -27459.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4980000 TIME(PS) = 40960.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -18790.5028 EKtot = 4463.9878 EPtot = -23254.4906 BOND = 49.6003 ANGLE = 149.9872 DIHED = 118.5511 1-4 NB = 37.5689 1-4 EEL = 482.0420 VDWAALS = 3234.0900 EELEC = -27326.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 4990000 TIME(PS) = 40980.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -18780.4423 EKtot = 4458.0786 EPtot = -23238.5209 BOND = 45.1278 ANGLE = 148.4278 DIHED = 103.2629 1-4 NB = 34.8480 1-4 EEL = 492.4769 VDWAALS = 3183.8685 EELEC = -27246.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5000000 TIME(PS) = 41000.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -18748.6764 EKtot = 4503.5195 EPtot = -23252.1960 BOND = 42.2425 ANGLE = 164.0741 DIHED = 113.5232 1-4 NB = 35.1559 1-4 EEL = 540.8713 VDWAALS = 3390.8303 EELEC = -27538.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5010000 TIME(PS) = 41020.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -18812.7634 EKtot = 4460.1494 EPtot = -23272.9128 BOND = 45.9380 ANGLE = 152.1720 DIHED = 109.5147 1-4 NB = 34.8648 1-4 EEL = 499.4898 VDWAALS = 3258.5346 EELEC = -27373.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5020000 TIME(PS) = 41040.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -18782.1326 EKtot = 4493.0259 EPtot = -23275.1584 BOND = 46.0733 ANGLE = 157.3315 DIHED = 118.8287 1-4 NB = 33.3343 1-4 EEL = 488.3689 VDWAALS = 3272.1606 EELEC = -27391.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5030000 TIME(PS) = 41060.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -18743.4280 EKtot = 4469.7495 EPtot = -23213.1775 BOND = 37.6500 ANGLE = 154.6974 DIHED = 113.5138 1-4 NB = 35.0614 1-4 EEL = 532.3157 VDWAALS = 3163.1440 EELEC = -27249.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5040000 TIME(PS) = 41080.000 TEMP(K) = 299.19 PRESS = 0.0 Etot = -18885.1016 EKtot = 4438.2686 EPtot = -23323.3701 BOND = 34.8625 ANGLE = 166.0080 DIHED = 106.2028 1-4 NB = 31.4497 1-4 EEL = 523.6996 VDWAALS = 3395.4635 EELEC = -27581.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5050000 TIME(PS) = 41100.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -18719.4473 EKtot = 4501.9688 EPtot = -23221.4161 BOND = 48.6211 ANGLE = 154.6337 DIHED = 107.6280 1-4 NB = 30.0994 1-4 EEL = 551.6513 VDWAALS = 3176.0892 EELEC = -27290.1388 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5060000 TIME(PS) = 41120.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -18687.5606 EKtot = 4464.7827 EPtot = -23152.3433 BOND = 40.1149 ANGLE = 142.4299 DIHED = 110.9872 1-4 NB = 34.4313 1-4 EEL = 594.9216 VDWAALS = 3337.0835 EELEC = -27412.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5070000 TIME(PS) = 41140.000 TEMP(K) = 308.03 PRESS = 0.0 Etot = -18500.4726 EKtot = 4569.4204 EPtot = -23069.8931 BOND = 37.7038 ANGLE = 152.0871 DIHED = 118.8101 1-4 NB = 36.6548 1-4 EEL = 524.1117 VDWAALS = 3293.7135 EELEC = -27232.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5080000 TIME(PS) = 41160.000 TEMP(K) = 294.90 PRESS = 0.0 Etot = -18890.5603 EKtot = 4374.6396 EPtot = -23265.2000 BOND = 39.4010 ANGLE = 155.6575 DIHED = 102.7519 1-4 NB = 38.2588 1-4 EEL = 557.4249 VDWAALS = 3211.3850 EELEC = -27370.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5090000 TIME(PS) = 41180.000 TEMP(K) = 307.33 PRESS = 0.0 Etot = -18580.0696 EKtot = 4559.0098 EPtot = -23139.0793 BOND = 44.3184 ANGLE = 154.6572 DIHED = 114.3542 1-4 NB = 41.1194 1-4 EEL = 500.3264 VDWAALS = 3283.9038 EELEC = -27277.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5100000 TIME(PS) = 41200.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -18840.8979 EKtot = 4512.6016 EPtot = -23353.4995 BOND = 48.8666 ANGLE = 174.8694 DIHED = 111.1874 1-4 NB = 32.2614 1-4 EEL = 497.5379 VDWAALS = 3179.2684 EELEC = -27397.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5110000 TIME(PS) = 41220.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -18576.0648 EKtot = 4475.2808 EPtot = -23051.3455 BOND = 34.4237 ANGLE = 156.9441 DIHED = 106.7753 1-4 NB = 37.5515 1-4 EEL = 592.0264 VDWAALS = 3295.4773 EELEC = -27274.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5120000 TIME(PS) = 41240.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -18881.8989 EKtot = 4455.6284 EPtot = -23337.5273 BOND = 43.9034 ANGLE = 165.4135 DIHED = 109.0825 1-4 NB = 36.7259 1-4 EEL = 585.6122 VDWAALS = 3217.1473 EELEC = -27495.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5130000 TIME(PS) = 41260.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -18727.8117 EKtot = 4487.0386 EPtot = -23214.8503 BOND = 44.4150 ANGLE = 158.0628 DIHED = 109.3391 1-4 NB = 36.6516 1-4 EEL = 538.1801 VDWAALS = 3242.3162 EELEC = -27343.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5140000 TIME(PS) = 41280.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -18779.4513 EKtot = 4460.0288 EPtot = -23239.4801 BOND = 46.7531 ANGLE = 141.2665 DIHED = 117.1680 1-4 NB = 38.6069 1-4 EEL = 583.0378 VDWAALS = 3286.9587 EELEC = -27453.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5150000 TIME(PS) = 41300.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -18806.3429 EKtot = 4478.9448 EPtot = -23285.2878 BOND = 35.0591 ANGLE = 163.7972 DIHED = 115.8387 1-4 NB = 38.2318 1-4 EEL = 446.4176 VDWAALS = 3256.9864 EELEC = -27341.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5160000 TIME(PS) = 41320.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = -18811.2075 EKtot = 4443.5913 EPtot = -23254.7988 BOND = 50.2997 ANGLE = 157.7021 DIHED = 108.8356 1-4 NB = 39.2152 1-4 EEL = 503.3236 VDWAALS = 3156.7877 EELEC = -27270.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5170000 TIME(PS) = 41340.000 TEMP(K) = 293.86 PRESS = 0.0 Etot = -18953.8619 EKtot = 4359.2261 EPtot = -23313.0880 BOND = 41.8240 ANGLE = 150.5375 DIHED = 109.7152 1-4 NB = 35.8198 1-4 EEL = 543.1168 VDWAALS = 3264.5254 EELEC = -27458.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5180000 TIME(PS) = 41360.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -18779.3172 EKtot = 4467.0835 EPtot = -23246.4007 BOND = 49.9782 ANGLE = 154.7588 DIHED = 111.4451 1-4 NB = 33.9518 1-4 EEL = 536.6542 VDWAALS = 3372.1349 EELEC = -27505.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5190000 TIME(PS) = 41380.000 TEMP(K) = 305.80 PRESS = 0.0 Etot = -18671.4979 EKtot = 4536.2998 EPtot = -23207.7977 BOND = 38.9261 ANGLE = 163.0510 DIHED = 111.0005 1-4 NB = 35.5789 1-4 EEL = 490.5846 VDWAALS = 3210.1932 EELEC = -27257.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5200000 TIME(PS) = 41400.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -18767.2213 EKtot = 4488.3647 EPtot = -23255.5860 BOND = 44.0616 ANGLE = 151.6803 DIHED = 111.2500 1-4 NB = 35.2467 1-4 EEL = 587.5578 VDWAALS = 3281.0258 EELEC = -27466.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5210000 TIME(PS) = 41420.000 TEMP(K) = 297.50 PRESS = 0.0 Etot = -18882.6732 EKtot = 4413.2510 EPtot = -23295.9242 BOND = 45.8089 ANGLE = 156.7958 DIHED = 116.8535 1-4 NB = 36.1388 1-4 EEL = 556.1501 VDWAALS = 3197.5976 EELEC = -27405.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5220000 TIME(PS) = 41440.000 TEMP(K) = 298.35 PRESS = 0.0 Etot = -18820.4025 EKtot = 4425.8452 EPtot = -23246.2477 BOND = 36.0358 ANGLE = 143.2706 DIHED = 106.3232 1-4 NB = 34.8715 1-4 EEL = 545.8343 VDWAALS = 3239.6652 EELEC = -27352.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5230000 TIME(PS) = 41460.000 TEMP(K) = 298.59 PRESS = 0.0 Etot = -18915.4253 EKtot = 4429.3623 EPtot = -23344.7876 BOND = 42.8388 ANGLE = 148.6827 DIHED = 106.4792 1-4 NB = 31.6329 1-4 EEL = 542.3508 VDWAALS = 3331.0122 EELEC = -27547.7842 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5240000 TIME(PS) = 41480.000 TEMP(K) = 304.59 PRESS = 0.0 Etot = -18810.5650 EKtot = 4518.3613 EPtot = -23328.9263 BOND = 39.9338 ANGLE = 155.9875 DIHED = 107.5469 1-4 NB = 36.4112 1-4 EEL = 546.2748 VDWAALS = 3371.3147 EELEC = -27586.3953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5250000 TIME(PS) = 41500.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -19030.5620 EKtot = 4473.8555 EPtot = -23504.4174 BOND = 50.0254 ANGLE = 145.0430 DIHED = 112.9962 1-4 NB = 33.6868 1-4 EEL = 496.6346 VDWAALS = 3413.9420 EELEC = -27756.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5260000 TIME(PS) = 41520.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -18853.1346 EKtot = 4472.8560 EPtot = -23325.9906 BOND = 35.8577 ANGLE = 166.8919 DIHED = 109.9378 1-4 NB = 32.9947 1-4 EEL = 546.1331 VDWAALS = 3309.0009 EELEC = -27526.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5270000 TIME(PS) = 41540.000 TEMP(K) = 297.03 PRESS = 0.0 Etot = -18906.1532 EKtot = 4406.2397 EPtot = -23312.3930 BOND = 49.4268 ANGLE = 139.8023 DIHED = 119.1437 1-4 NB = 32.3765 1-4 EEL = 544.7966 VDWAALS = 3407.7303 EELEC = -27605.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5280000 TIME(PS) = 41560.000 TEMP(K) = 294.32 PRESS = 0.0 Etot = -18720.2005 EKtot = 4366.0815 EPtot = -23086.2820 BOND = 49.0884 ANGLE = 143.3919 DIHED = 116.5701 1-4 NB = 37.3235 1-4 EEL = 575.3931 VDWAALS = 3236.6740 EELEC = -27244.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5290000 TIME(PS) = 41580.000 TEMP(K) = 298.06 PRESS = 0.0 Etot = -18820.5934 EKtot = 4421.5215 EPtot = -23242.1149 BOND = 51.6383 ANGLE = 141.4672 DIHED = 106.9996 1-4 NB = 37.8673 1-4 EEL = 587.3325 VDWAALS = 3184.5132 EELEC = -27351.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5300000 TIME(PS) = 41600.000 TEMP(K) = 299.12 PRESS = 0.0 Etot = -18701.2812 EKtot = 4437.2715 EPtot = -23138.5526 BOND = 45.4129 ANGLE = 152.0255 DIHED = 100.1657 1-4 NB = 42.6388 1-4 EEL = 545.0625 VDWAALS = 3161.9419 EELEC = -27185.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5310000 TIME(PS) = 41620.000 TEMP(K) = 296.31 PRESS = 0.0 Etot = -18856.6130 EKtot = 4395.5605 EPtot = -23252.1735 BOND = 43.9789 ANGLE = 151.9209 DIHED = 110.2344 1-4 NB = 35.0712 1-4 EEL = 552.1760 VDWAALS = 3187.3196 EELEC = -27332.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5320000 TIME(PS) = 41640.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -18872.4815 EKtot = 4448.6606 EPtot = -23321.1421 BOND = 44.6553 ANGLE = 154.8400 DIHED = 107.0250 1-4 NB = 39.7929 1-4 EEL = 547.0029 VDWAALS = 3322.2752 EELEC = -27536.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5330000 TIME(PS) = 41660.000 TEMP(K) = 305.37 PRESS = 0.0 Etot = -18758.0634 EKtot = 4529.9951 EPtot = -23288.0585 BOND = 38.8217 ANGLE = 155.1810 DIHED = 118.7547 1-4 NB = 40.8597 1-4 EEL = 538.8560 VDWAALS = 3300.2268 EELEC = -27480.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5340000 TIME(PS) = 41680.000 TEMP(K) = 299.56 PRESS = 0.0 Etot = -18798.0163 EKtot = 4443.7866 EPtot = -23241.8029 BOND = 52.2379 ANGLE = 156.6689 DIHED = 117.6576 1-4 NB = 36.1227 1-4 EEL = 536.6952 VDWAALS = 3303.5306 EELEC = -27444.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5350000 TIME(PS) = 41700.000 TEMP(K) = 297.75 PRESS = 0.0 Etot = -18746.4603 EKtot = 4416.8936 EPtot = -23163.3539 BOND = 50.8467 ANGLE = 144.6855 DIHED = 111.3020 1-4 NB = 40.2363 1-4 EEL = 543.2544 VDWAALS = 3164.5189 EELEC = -27218.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5360000 TIME(PS) = 41720.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -18809.1726 EKtot = 4451.9131 EPtot = -23261.0857 BOND = 45.2694 ANGLE = 152.6414 DIHED = 108.5067 1-4 NB = 33.9339 1-4 EEL = 488.3293 VDWAALS = 3293.5427 EELEC = -27383.3091 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5370000 TIME(PS) = 41740.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -18741.8661 EKtot = 4513.6440 EPtot = -23255.5102 BOND = 50.0311 ANGLE = 147.3787 DIHED = 110.5788 1-4 NB = 36.1371 1-4 EEL = 543.1366 VDWAALS = 3178.8947 EELEC = -27321.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5380000 TIME(PS) = 41760.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -18688.2776 EKtot = 4480.3369 EPtot = -23168.6145 BOND = 46.8735 ANGLE = 159.8674 DIHED = 113.3639 1-4 NB = 36.4040 1-4 EEL = 569.8729 VDWAALS = 3249.1913 EELEC = -27344.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5390000 TIME(PS) = 41780.000 TEMP(K) = 297.12 PRESS = 0.0 Etot = -18800.0443 EKtot = 4407.5381 EPtot = -23207.5824 BOND = 45.6469 ANGLE = 146.2454 DIHED = 103.5358 1-4 NB = 37.9272 1-4 EEL = 496.5105 VDWAALS = 3164.1495 EELEC = -27201.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5400000 TIME(PS) = 41800.000 TEMP(K) = 299.39 PRESS = 0.0 Etot = -18786.3027 EKtot = 4441.2383 EPtot = -23227.5410 BOND = 44.3255 ANGLE = 156.4624 DIHED = 109.3213 1-4 NB = 33.1645 1-4 EEL = 574.1331 VDWAALS = 3342.3978 EELEC = -27487.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5410000 TIME(PS) = 41820.000 TEMP(K) = 297.76 PRESS = 0.0 Etot = -18678.5922 EKtot = 4417.0425 EPtot = -23095.6347 BOND = 42.7306 ANGLE = 160.0316 DIHED = 110.9415 1-4 NB = 37.3484 1-4 EEL = 581.8867 VDWAALS = 3219.2815 EELEC = -27247.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5420000 TIME(PS) = 41840.000 TEMP(K) = 291.59 PRESS = 0.0 Etot = -18921.8078 EKtot = 4325.5747 EPtot = -23247.3825 BOND = 46.1011 ANGLE = 151.0570 DIHED = 106.0489 1-4 NB = 33.2351 1-4 EEL = 534.2124 VDWAALS = 3110.3718 EELEC = -27228.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5430000 TIME(PS) = 41860.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -18913.8745 EKtot = 4466.7319 EPtot = -23380.6065 BOND = 39.9547 ANGLE = 145.4560 DIHED = 107.2990 1-4 NB = 35.8654 1-4 EEL = 428.9264 VDWAALS = 3231.6048 EELEC = -27369.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5440000 TIME(PS) = 41880.000 TEMP(K) = 294.66 PRESS = 0.0 Etot = -18820.5234 EKtot = 4371.0762 EPtot = -23191.5995 BOND = 56.1529 ANGLE = 145.7233 DIHED = 107.0461 1-4 NB = 34.5517 1-4 EEL = 572.5418 VDWAALS = 3299.4500 EELEC = -27407.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5450000 TIME(PS) = 41900.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -18680.0583 EKtot = 4473.4717 EPtot = -23153.5300 BOND = 61.2712 ANGLE = 158.5513 DIHED = 117.7657 1-4 NB = 30.1095 1-4 EEL = 527.9957 VDWAALS = 3292.9705 EELEC = -27342.1939 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5460000 TIME(PS) = 41920.000 TEMP(K) = 306.13 PRESS = 0.0 Etot = -18649.3518 EKtot = 4541.3237 EPtot = -23190.6755 BOND = 47.2755 ANGLE = 151.7493 DIHED = 118.2061 1-4 NB = 34.4231 1-4 EEL = 525.9299 VDWAALS = 3216.0592 EELEC = -27284.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5470000 TIME(PS) = 41940.000 TEMP(K) = 305.14 PRESS = 0.0 Etot = -18747.9137 EKtot = 4526.5684 EPtot = -23274.4821 BOND = 46.7601 ANGLE = 154.9894 DIHED = 105.5596 1-4 NB = 37.2527 1-4 EEL = 498.8641 VDWAALS = 3252.0613 EELEC = -27369.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5480000 TIME(PS) = 41960.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18783.2404 EKtot = 4462.4609 EPtot = -23245.7014 BOND = 52.5010 ANGLE = 144.1695 DIHED = 104.9410 1-4 NB = 36.8542 1-4 EEL = 490.8097 VDWAALS = 3266.1542 EELEC = -27341.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5490000 TIME(PS) = 41980.000 TEMP(K) = 297.59 PRESS = 0.0 Etot = -18838.2819 EKtot = 4414.5215 EPtot = -23252.8034 BOND = 35.0315 ANGLE = 163.5526 DIHED = 113.9760 1-4 NB = 35.3342 1-4 EEL = 575.1973 VDWAALS = 3453.7777 EELEC = -27629.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 5500000 TIME(PS) = 42000.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -18719.5474 EKtot = 4452.7407 EPtot = -23172.2882 BOND = 44.7198 ANGLE = 158.6179 DIHED = 109.8202 1-4 NB = 38.0913 1-4 EEL = 577.3742 VDWAALS = 3485.0361 EELEC = -27585.9477 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5510000 TIME(PS) = 42020.000 TEMP(K) = 296.38 PRESS = 0.0 Etot = -18947.3409 EKtot = 4396.5767 EPtot = -23343.9176 BOND = 44.7850 ANGLE = 158.2558 DIHED = 113.0517 1-4 NB = 32.0117 1-4 EEL = 584.1026 VDWAALS = 3301.8283 EELEC = -27577.9527 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5520000 TIME(PS) = 42040.000 TEMP(K) = 296.06 PRESS = 0.0 Etot = -18845.8534 EKtot = 4391.8604 EPtot = -23237.7138 BOND = 44.4602 ANGLE = 163.1459 DIHED = 111.3219 1-4 NB = 37.1792 1-4 EEL = 532.1381 VDWAALS = 3273.8576 EELEC = -27399.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5530000 TIME(PS) = 42060.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -18654.4736 EKtot = 4513.5527 EPtot = -23168.0263 BOND = 29.9245 ANGLE = 146.4215 DIHED = 108.2114 1-4 NB = 38.8323 1-4 EEL = 583.2295 VDWAALS = 3289.9637 EELEC = -27364.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5540000 TIME(PS) = 42080.000 TEMP(K) = 291.60 PRESS = 0.0 Etot = -18993.2268 EKtot = 4325.7144 EPtot = -23318.9412 BOND = 39.2701 ANGLE = 142.0453 DIHED = 106.2789 1-4 NB = 40.6004 1-4 EEL = 493.4604 VDWAALS = 3270.9354 EELEC = -27411.5317 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5550000 TIME(PS) = 42100.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -18741.1818 EKtot = 4445.9526 EPtot = -23187.1345 BOND = 50.9205 ANGLE = 147.8864 DIHED = 117.0474 1-4 NB = 36.5281 1-4 EEL = 524.5682 VDWAALS = 3320.6086 EELEC = -27384.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5560000 TIME(PS) = 42120.000 TEMP(K) = 299.25 PRESS = 0.0 Etot = -18777.3800 EKtot = 4439.1274 EPtot = -23216.5074 BOND = 47.9910 ANGLE = 144.1638 DIHED = 106.2504 1-4 NB = 36.7673 1-4 EEL = 517.7558 VDWAALS = 3400.3180 EELEC = -27469.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5570000 TIME(PS) = 42140.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -18665.1456 EKtot = 4491.5024 EPtot = -23156.6480 BOND = 40.8639 ANGLE = 155.2717 DIHED = 114.6772 1-4 NB = 40.4837 1-4 EEL = 553.5694 VDWAALS = 3157.1500 EELEC = -27218.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5580000 TIME(PS) = 42160.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -18708.3310 EKtot = 4511.2437 EPtot = -23219.5747 BOND = 41.6039 ANGLE = 150.5816 DIHED = 114.0881 1-4 NB = 36.9665 1-4 EEL = 527.3340 VDWAALS = 3325.6701 EELEC = -27415.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5590000 TIME(PS) = 42180.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -18722.1835 EKtot = 4485.9731 EPtot = -23208.1567 BOND = 39.7135 ANGLE = 161.7737 DIHED = 108.0020 1-4 NB = 39.0130 1-4 EEL = 478.8703 VDWAALS = 3236.4154 EELEC = -27271.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5600000 TIME(PS) = 42200.000 TEMP(K) = 307.37 PRESS = 0.0 Etot = -18579.7604 EKtot = 4559.6372 EPtot = -23139.3976 BOND = 41.9194 ANGLE = 151.8374 DIHED = 103.8063 1-4 NB = 37.7567 1-4 EEL = 536.3662 VDWAALS = 3281.1825 EELEC = -27292.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5610000 TIME(PS) = 42220.000 TEMP(K) = 305.75 PRESS = 0.0 Etot = -18739.9301 EKtot = 4535.6465 EPtot = -23275.5766 BOND = 47.6685 ANGLE = 145.1397 DIHED = 122.7007 1-4 NB = 36.9938 1-4 EEL = 542.3920 VDWAALS = 3312.0697 EELEC = -27482.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5620000 TIME(PS) = 42240.000 TEMP(K) = 308.61 PRESS = 0.0 Etot = -18681.6013 EKtot = 4578.0620 EPtot = -23259.6633 BOND = 47.5788 ANGLE = 158.2640 DIHED = 109.2330 1-4 NB = 35.1971 1-4 EEL = 515.7352 VDWAALS = 3308.2861 EELEC = -27433.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5630000 TIME(PS) = 42260.000 TEMP(K) = 294.78 PRESS = 0.0 Etot = -18907.5177 EKtot = 4372.8540 EPtot = -23280.3717 BOND = 48.0250 ANGLE = 156.4808 DIHED = 108.5553 1-4 NB = 37.0156 1-4 EEL = 548.7495 VDWAALS = 3350.6320 EELEC = -27529.8299 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5640000 TIME(PS) = 42280.000 TEMP(K) = 299.08 PRESS = 0.0 Etot = -18695.4689 EKtot = 4436.7134 EPtot = -23132.1823 BOND = 43.0215 ANGLE = 162.6851 DIHED = 108.5820 1-4 NB = 35.9663 1-4 EEL = 556.8727 VDWAALS = 3253.4960 EELEC = -27292.8060 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5650000 TIME(PS) = 42300.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -18863.7090 EKtot = 4499.0596 EPtot = -23362.7686 BOND = 42.6000 ANGLE = 143.6715 DIHED = 106.8927 1-4 NB = 40.2096 1-4 EEL = 502.4757 VDWAALS = 3295.1342 EELEC = -27493.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5660000 TIME(PS) = 42320.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -18752.4277 EKtot = 4451.3770 EPtot = -23203.8046 BOND = 38.4858 ANGLE = 144.6501 DIHED = 104.6402 1-4 NB = 37.3887 1-4 EEL = 531.2646 VDWAALS = 3296.1408 EELEC = -27356.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5670000 TIME(PS) = 42340.000 TEMP(K) = 304.58 PRESS = 0.0 Etot = -18723.3505 EKtot = 4518.3223 EPtot = -23241.6728 BOND = 46.7832 ANGLE = 159.5365 DIHED = 114.3729 1-4 NB = 35.2667 1-4 EEL = 489.7921 VDWAALS = 3338.4433 EELEC = -27425.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5680000 TIME(PS) = 42360.000 TEMP(K) = 305.54 PRESS = 0.0 Etot = -18769.6072 EKtot = 4532.4980 EPtot = -23302.1052 BOND = 46.2956 ANGLE = 153.0857 DIHED = 108.8581 1-4 NB = 33.0860 1-4 EEL = 484.3168 VDWAALS = 3373.1443 EELEC = -27500.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5690000 TIME(PS) = 42380.000 TEMP(K) = 306.08 PRESS = 0.0 Etot = -18877.4283 EKtot = 4540.5537 EPtot = -23417.9820 BOND = 38.2674 ANGLE = 152.0856 DIHED = 113.3619 1-4 NB = 39.3532 1-4 EEL = 499.8057 VDWAALS = 3533.1884 EELEC = -27794.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5700000 TIME(PS) = 42400.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -18695.0817 EKtot = 4447.9224 EPtot = -23143.0040 BOND = 40.3425 ANGLE = 166.2026 DIHED = 105.9064 1-4 NB = 39.5692 1-4 EEL = 536.8028 VDWAALS = 3205.8734 EELEC = -27237.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5710000 TIME(PS) = 42420.000 TEMP(K) = 295.60 PRESS = 0.0 Etot = -18969.5993 EKtot = 4385.0249 EPtot = -23354.6242 BOND = 43.0533 ANGLE = 149.1232 DIHED = 109.0123 1-4 NB = 36.1279 1-4 EEL = 490.7182 VDWAALS = 3457.6550 EELEC = -27640.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5720000 TIME(PS) = 42440.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -18804.1369 EKtot = 4496.7749 EPtot = -23300.9118 BOND = 51.6662 ANGLE = 147.3434 DIHED = 105.7285 1-4 NB = 40.8902 1-4 EEL = 530.6808 VDWAALS = 3277.2938 EELEC = -27454.5146 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5730000 TIME(PS) = 42460.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -18839.5052 EKtot = 4492.8188 EPtot = -23332.3240 BOND = 49.7120 ANGLE = 139.4551 DIHED = 111.2929 1-4 NB = 35.1487 1-4 EEL = 592.6106 VDWAALS = 3322.8270 EELEC = -27583.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5740000 TIME(PS) = 42480.000 TEMP(K) = 295.10 PRESS = 0.0 Etot = -18974.8257 EKtot = 4377.5669 EPtot = -23352.3926 BOND = 58.2121 ANGLE = 157.6158 DIHED = 115.0377 1-4 NB = 32.9639 1-4 EEL = 478.7091 VDWAALS = 3290.8575 EELEC = -27485.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 5750000 TIME(PS) = 42500.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -18832.4948 EKtot = 4460.1338 EPtot = -23292.6286 BOND = 47.8676 ANGLE = 159.6025 DIHED = 100.9798 1-4 NB = 36.1289 1-4 EEL = 534.8227 VDWAALS = 3317.9943 EELEC = -27490.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 5760000 TIME(PS) = 42520.000 TEMP(K) = 296.84 PRESS = 0.0 Etot = -18999.8551 EKtot = 4403.5049 EPtot = -23403.3599 BOND = 44.5720 ANGLE = 167.6382 DIHED = 98.2187 1-4 NB = 38.2852 1-4 EEL = 479.1117 VDWAALS = 3266.5644 EELEC = -27497.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5770000 TIME(PS) = 42540.000 TEMP(K) = 297.88 PRESS = 0.0 Etot = -18831.6360 EKtot = 4418.8530 EPtot = -23250.4890 BOND = 47.0038 ANGLE = 145.9494 DIHED = 102.2315 1-4 NB = 37.0476 1-4 EEL = 519.6851 VDWAALS = 3151.8747 EELEC = -27254.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 5780000 TIME(PS) = 42560.000 TEMP(K) = 307.62 PRESS = 0.0 Etot = -18697.8546 EKtot = 4563.2886 EPtot = -23261.1431 BOND = 36.6302 ANGLE = 165.3894 DIHED = 108.1185 1-4 NB = 33.3385 1-4 EEL = 471.5233 VDWAALS = 3353.9747 EELEC = -27430.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5790000 TIME(PS) = 42580.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -18716.7889 EKtot = 4514.8867 EPtot = -23231.6756 BOND = 47.6891 ANGLE = 147.0076 DIHED = 118.4153 1-4 NB = 39.1060 1-4 EEL = 531.9043 VDWAALS = 3375.1088 EELEC = -27490.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5800000 TIME(PS) = 42600.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -18732.4141 EKtot = 4497.2915 EPtot = -23229.7056 BOND = 51.5262 ANGLE = 145.8981 DIHED = 113.0834 1-4 NB = 37.7271 1-4 EEL = 549.0468 VDWAALS = 3252.4127 EELEC = -27379.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5810000 TIME(PS) = 42620.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -18912.5740 EKtot = 4497.2773 EPtot = -23409.8513 BOND = 44.4209 ANGLE = 166.6319 DIHED = 109.6969 1-4 NB = 37.3515 1-4 EEL = 533.4786 VDWAALS = 3295.6841 EELEC = -27597.1152 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5820000 TIME(PS) = 42640.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -18877.4680 EKtot = 4449.0273 EPtot = -23326.4953 BOND = 48.0041 ANGLE = 139.4560 DIHED = 110.0862 1-4 NB = 40.9921 1-4 EEL = 499.8125 VDWAALS = 3292.5031 EELEC = -27457.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5830000 TIME(PS) = 42660.000 TEMP(K) = 299.51 PRESS = 0.0 Etot = -18806.6285 EKtot = 4443.0483 EPtot = -23249.6769 BOND = 43.2586 ANGLE = 159.9561 DIHED = 121.5837 1-4 NB = 35.8138 1-4 EEL = 569.5790 VDWAALS = 3203.3206 EELEC = -27383.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5840000 TIME(PS) = 42680.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -18679.2160 EKtot = 4497.6572 EPtot = -23176.8732 BOND = 54.3546 ANGLE = 158.9451 DIHED = 108.6942 1-4 NB = 35.1601 1-4 EEL = 546.9139 VDWAALS = 3283.3473 EELEC = -27364.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5850000 TIME(PS) = 42700.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -18767.5095 EKtot = 4489.3896 EPtot = -23256.8991 BOND = 37.9305 ANGLE = 155.1041 DIHED = 118.0557 1-4 NB = 37.8038 1-4 EEL = 489.4133 VDWAALS = 3223.5481 EELEC = -27318.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5860000 TIME(PS) = 42720.000 TEMP(K) = 305.98 PRESS = 0.0 Etot = -18744.8418 EKtot = 4539.0605 EPtot = -23283.9023 BOND = 43.8743 ANGLE = 169.3184 DIHED = 109.0119 1-4 NB = 37.3029 1-4 EEL = 541.8411 VDWAALS = 3196.6746 EELEC = -27381.9255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5870000 TIME(PS) = 42740.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -18689.1982 EKtot = 4463.3838 EPtot = -23152.5820 BOND = 59.6451 ANGLE = 149.3265 DIHED = 114.4117 1-4 NB = 32.7720 1-4 EEL = 481.6561 VDWAALS = 3321.5486 EELEC = -27311.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5880000 TIME(PS) = 42760.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -18945.6074 EKtot = 4476.9282 EPtot = -23422.5356 BOND = 46.9333 ANGLE = 158.0995 DIHED = 112.7272 1-4 NB = 32.5793 1-4 EEL = 583.9845 VDWAALS = 3382.1156 EELEC = -27738.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5890000 TIME(PS) = 42780.000 TEMP(K) = 305.98 PRESS = 0.0 Etot = -18689.3798 EKtot = 4539.0200 EPtot = -23228.3998 BOND = 38.2645 ANGLE = 158.1403 DIHED = 104.0752 1-4 NB = 33.9385 1-4 EEL = 555.6520 VDWAALS = 3275.2474 EELEC = -27393.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5900000 TIME(PS) = 42800.000 TEMP(K) = 297.74 PRESS = 0.0 Etot = -18963.8739 EKtot = 4416.8633 EPtot = -23380.7372 BOND = 40.3932 ANGLE = 143.3851 DIHED = 98.9976 1-4 NB = 36.9408 1-4 EEL = 551.6045 VDWAALS = 3275.5179 EELEC = -27527.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5910000 TIME(PS) = 42820.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -18826.9794 EKtot = 4470.7729 EPtot = -23297.7524 BOND = 46.3671 ANGLE = 142.3352 DIHED = 109.3985 1-4 NB = 37.0788 1-4 EEL = 543.8009 VDWAALS = 3315.9832 EELEC = -27492.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5920000 TIME(PS) = 42840.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -18832.9457 EKtot = 4491.5371 EPtot = -23324.4828 BOND = 45.9902 ANGLE = 149.3988 DIHED = 112.1471 1-4 NB = 32.3906 1-4 EEL = 492.5046 VDWAALS = 3234.5775 EELEC = -27391.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5930000 TIME(PS) = 42860.000 TEMP(K) = 305.81 PRESS = 0.0 Etot = -18764.4214 EKtot = 4536.5762 EPtot = -23300.9976 BOND = 41.8598 ANGLE = 164.2909 DIHED = 120.5494 1-4 NB = 31.9590 1-4 EEL = 488.7699 VDWAALS = 3264.2502 EELEC = -27412.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5940000 TIME(PS) = 42880.000 TEMP(K) = 299.22 PRESS = 0.0 Etot = -18820.6858 EKtot = 4438.7822 EPtot = -23259.4680 BOND = 48.9161 ANGLE = 159.7387 DIHED = 103.1699 1-4 NB = 31.1355 1-4 EEL = 486.2534 VDWAALS = 3229.8269 EELEC = -27318.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5950000 TIME(PS) = 42900.000 TEMP(K) = 309.67 PRESS = 0.0 Etot = -18641.5040 EKtot = 4593.7393 EPtot = -23235.2432 BOND = 41.9207 ANGLE = 154.2243 DIHED = 109.3863 1-4 NB = 38.2803 1-4 EEL = 498.2226 VDWAALS = 3248.9275 EELEC = -27326.2049 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5960000 TIME(PS) = 42920.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -18784.4380 EKtot = 4482.1226 EPtot = -23266.5605 BOND = 40.9681 ANGLE = 161.1056 DIHED = 110.0639 1-4 NB = 39.9495 1-4 EEL = 528.6220 VDWAALS = 3187.4125 EELEC = -27334.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5970000 TIME(PS) = 42940.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -18724.1346 EKtot = 4476.5039 EPtot = -23200.6385 BOND = 42.9000 ANGLE = 146.5118 DIHED = 117.6417 1-4 NB = 36.6130 1-4 EEL = 548.9002 VDWAALS = 3245.2261 EELEC = -27338.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 5980000 TIME(PS) = 42960.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -18616.1662 EKtot = 4498.6558 EPtot = -23114.8219 BOND = 49.4289 ANGLE = 166.8902 DIHED = 111.3556 1-4 NB = 36.2140 1-4 EEL = 581.6565 VDWAALS = 3305.0902 EELEC = -27365.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 5990000 TIME(PS) = 42980.000 TEMP(K) = 305.52 PRESS = 0.0 Etot = -18830.7275 EKtot = 4532.2598 EPtot = -23362.9872 BOND = 46.3311 ANGLE = 141.5884 DIHED = 106.9749 1-4 NB = 30.5207 1-4 EEL = 486.5801 VDWAALS = 3254.0276 EELEC = -27429.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 6000000 TIME(PS) = 43000.000 TEMP(K) = 298.67 PRESS = 0.0 Etot = -18709.7349 EKtot = 4430.6411 EPtot = -23140.3760 BOND = 47.0862 ANGLE = 154.5976 DIHED = 110.0626 1-4 NB = 33.9128 1-4 EEL = 484.8781 VDWAALS = 3165.6471 EELEC = -27136.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 6010000 TIME(PS) = 43020.000 TEMP(K) = 308.15 PRESS = 0.0 Etot = -18656.2644 EKtot = 4571.1680 EPtot = -23227.4324 BOND = 49.2291 ANGLE = 161.8093 DIHED = 106.8213 1-4 NB = 38.5790 1-4 EEL = 482.3347 VDWAALS = 3068.2347 EELEC = -27134.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 6020000 TIME(PS) = 43040.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -18874.7290 EKtot = 4475.9829 EPtot = -23350.7119 BOND = 45.8461 ANGLE = 159.4868 DIHED = 111.2268 1-4 NB = 36.5765 1-4 EEL = 480.8250 VDWAALS = 3330.1172 EELEC = -27514.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 6030000 TIME(PS) = 43060.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -18651.4870 EKtot = 4481.0889 EPtot = -23132.5759 BOND = 40.6008 ANGLE = 154.8047 DIHED = 109.8115 1-4 NB = 37.8674 1-4 EEL = 494.9598 VDWAALS = 3238.5534 EELEC = -27209.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6040000 TIME(PS) = 43080.000 TEMP(K) = 299.45 PRESS = 0.0 Etot = -18830.9850 EKtot = 4442.2188 EPtot = -23273.2037 BOND = 51.3871 ANGLE = 159.8451 DIHED = 111.1555 1-4 NB = 34.4560 1-4 EEL = 571.2991 VDWAALS = 3266.5722 EELEC = -27467.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6050000 TIME(PS) = 43100.000 TEMP(K) = 308.04 PRESS = 0.0 Etot = -18694.7343 EKtot = 4569.6323 EPtot = -23264.3666 BOND = 44.1616 ANGLE = 163.4767 DIHED = 117.9827 1-4 NB = 31.4407 1-4 EEL = 488.4614 VDWAALS = 3400.9693 EELEC = -27510.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6060000 TIME(PS) = 43120.000 TEMP(K) = 304.37 PRESS = 0.0 Etot = -18647.1321 EKtot = 4515.0747 EPtot = -23162.2068 BOND = 57.8413 ANGLE = 158.3660 DIHED = 115.8349 1-4 NB = 35.8642 1-4 EEL = 548.3456 VDWAALS = 3355.0310 EELEC = -27433.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6070000 TIME(PS) = 43140.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -18659.3356 EKtot = 4512.3066 EPtot = -23171.6423 BOND = 42.3821 ANGLE = 167.2942 DIHED = 116.6953 1-4 NB = 33.9332 1-4 EEL = 568.3469 VDWAALS = 3311.3842 EELEC = -27411.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 6080000 TIME(PS) = 43160.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -18709.0516 EKtot = 4475.7690 EPtot = -23184.8206 BOND = 36.3941 ANGLE = 176.5002 DIHED = 113.5528 1-4 NB = 37.6227 1-4 EEL = 513.5024 VDWAALS = 3394.4746 EELEC = -27456.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 6090000 TIME(PS) = 43180.000 TEMP(K) = 292.20 PRESS = 0.0 Etot = -18811.6468 EKtot = 4334.6431 EPtot = -23146.2899 BOND = 44.3221 ANGLE = 147.2159 DIHED = 110.2939 1-4 NB = 37.7923 1-4 EEL = 530.5640 VDWAALS = 3250.6696 EELEC = -27267.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 6100000 TIME(PS) = 43200.000 TEMP(K) = 296.68 PRESS = 0.0 Etot = -18818.3339 EKtot = 4401.0723 EPtot = -23219.4061 BOND = 45.8230 ANGLE = 158.5207 DIHED = 104.0247 1-4 NB = 37.9240 1-4 EEL = 590.3306 VDWAALS = 3272.9074 EELEC = -27428.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6110000 TIME(PS) = 43220.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -18780.6365 EKtot = 4473.7412 EPtot = -23254.3777 BOND = 53.9181 ANGLE = 139.8327 DIHED = 103.0311 1-4 NB = 38.7230 1-4 EEL = 492.5590 VDWAALS = 3368.2156 EELEC = -27450.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6120000 TIME(PS) = 43240.000 TEMP(K) = 306.39 PRESS = 0.0 Etot = -18647.8399 EKtot = 4545.0654 EPtot = -23192.9053 BOND = 46.8401 ANGLE = 143.3595 DIHED = 114.2724 1-4 NB = 35.3557 1-4 EEL = 577.0849 VDWAALS = 3302.6012 EELEC = -27412.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6130000 TIME(PS) = 43260.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -18821.3817 EKtot = 4442.5381 EPtot = -23263.9198 BOND = 42.8791 ANGLE = 168.0019 DIHED = 111.9910 1-4 NB = 36.9429 1-4 EEL = 492.8192 VDWAALS = 3223.0762 EELEC = -27339.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6140000 TIME(PS) = 43280.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -18754.4252 EKtot = 4448.7373 EPtot = -23203.1625 BOND = 46.0996 ANGLE = 159.8621 DIHED = 112.6814 1-4 NB = 37.8017 1-4 EEL = 525.2558 VDWAALS = 3209.6430 EELEC = -27294.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6150000 TIME(PS) = 43300.000 TEMP(K) = 299.39 PRESS = 0.0 Etot = -18842.3382 EKtot = 4441.2915 EPtot = -23283.6297 BOND = 42.0196 ANGLE = 149.6561 DIHED = 104.3815 1-4 NB = 38.0876 1-4 EEL = 485.6850 VDWAALS = 3301.8855 EELEC = -27405.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6160000 TIME(PS) = 43320.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -18900.3913 EKtot = 4463.1450 EPtot = -23363.5363 BOND = 46.0217 ANGLE = 144.9941 DIHED = 109.4368 1-4 NB = 36.1851 1-4 EEL = 535.9800 VDWAALS = 3410.1947 EELEC = -27646.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6170000 TIME(PS) = 43340.000 TEMP(K) = 297.89 PRESS = 0.0 Etot = -18973.0822 EKtot = 4419.0732 EPtot = -23392.1555 BOND = 43.6488 ANGLE = 161.0869 DIHED = 106.3742 1-4 NB = 41.2343 1-4 EEL = 484.1844 VDWAALS = 3276.7004 EELEC = -27505.3846 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6180000 TIME(PS) = 43360.000 TEMP(K) = 299.02 PRESS = 0.0 Etot = -18687.2083 EKtot = 4435.7280 EPtot = -23122.9363 BOND = 54.6916 ANGLE = 151.6699 DIHED = 104.8700 1-4 NB = 34.8619 1-4 EEL = 534.2351 VDWAALS = 3219.4736 EELEC = -27222.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6190000 TIME(PS) = 43380.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -18813.0082 EKtot = 4495.2964 EPtot = -23308.3046 BOND = 39.6079 ANGLE = 138.7954 DIHED = 116.1458 1-4 NB = 40.1807 1-4 EEL = 499.2677 VDWAALS = 3290.2934 EELEC = -27432.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6200000 TIME(PS) = 43400.000 TEMP(K) = 310.25 PRESS = 0.0 Etot = -18695.4255 EKtot = 4602.4307 EPtot = -23297.8562 BOND = 39.1224 ANGLE = 162.5521 DIHED = 106.2062 1-4 NB = 39.6735 1-4 EEL = 499.3944 VDWAALS = 3419.0457 EELEC = -27563.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6210000 TIME(PS) = 43420.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -18792.3343 EKtot = 4507.5254 EPtot = -23299.8597 BOND = 40.1312 ANGLE = 152.1840 DIHED = 118.1008 1-4 NB = 33.8631 1-4 EEL = 440.1711 VDWAALS = 3310.2369 EELEC = -27394.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 6220000 TIME(PS) = 43440.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -18796.5902 EKtot = 4501.6099 EPtot = -23298.2000 BOND = 47.7011 ANGLE = 141.8929 DIHED = 110.6262 1-4 NB = 42.6616 1-4 EEL = 485.8336 VDWAALS = 3146.8789 EELEC = -27273.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6230000 TIME(PS) = 43460.000 TEMP(K) = 299.34 PRESS = 0.0 Etot = -18772.7118 EKtot = 4440.5903 EPtot = -23213.3021 BOND = 49.8237 ANGLE = 147.6762 DIHED = 106.8200 1-4 NB = 35.6237 1-4 EEL = 534.4229 VDWAALS = 3113.2690 EELEC = -27200.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6240000 TIME(PS) = 43480.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -18717.8819 EKtot = 4482.6211 EPtot = -23200.5030 BOND = 42.0523 ANGLE = 156.5709 DIHED = 111.6374 1-4 NB = 37.3223 1-4 EEL = 506.0519 VDWAALS = 3223.5620 EELEC = -27277.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6250000 TIME(PS) = 43500.000 TEMP(K) = 306.63 PRESS = 0.0 Etot = -18757.9627 EKtot = 4548.7358 EPtot = -23306.6985 BOND = 49.7894 ANGLE = 149.7742 DIHED = 108.1012 1-4 NB = 39.8914 1-4 EEL = 492.3845 VDWAALS = 3394.9866 EELEC = -27541.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6260000 TIME(PS) = 43520.000 TEMP(K) = 299.28 PRESS = 0.0 Etot = -18843.6648 EKtot = 4439.6426 EPtot = -23283.3073 BOND = 41.3401 ANGLE = 152.2256 DIHED = 108.6124 1-4 NB = 41.4837 1-4 EEL = 495.3471 VDWAALS = 3333.6945 EELEC = -27456.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6270000 TIME(PS) = 43540.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -18764.3188 EKtot = 4494.5840 EPtot = -23258.9028 BOND = 49.1581 ANGLE = 150.2203 DIHED = 103.8807 1-4 NB = 38.6763 1-4 EEL = 495.3118 VDWAALS = 3302.3679 EELEC = -27398.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6280000 TIME(PS) = 43560.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -18764.2940 EKtot = 4451.5010 EPtot = -23215.7950 BOND = 44.4610 ANGLE = 140.5961 DIHED = 110.6731 1-4 NB = 37.4420 1-4 EEL = 490.2526 VDWAALS = 3130.4376 EELEC = -27169.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6290000 TIME(PS) = 43580.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -18753.1652 EKtot = 4455.1997 EPtot = -23208.3649 BOND = 41.8579 ANGLE = 153.9711 DIHED = 108.7205 1-4 NB = 33.7725 1-4 EEL = 441.4992 VDWAALS = 3270.9649 EELEC = -27259.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6300000 TIME(PS) = 43600.000 TEMP(K) = 308.68 PRESS = 0.0 Etot = -18686.7647 EKtot = 4579.1392 EPtot = -23265.9038 BOND = 46.1278 ANGLE = 138.4947 DIHED = 110.9427 1-4 NB = 34.3607 1-4 EEL = 485.5477 VDWAALS = 3223.7168 EELEC = -27305.0942 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6310000 TIME(PS) = 43620.000 TEMP(K) = 304.95 PRESS = 0.0 Etot = -18732.4503 EKtot = 4523.7461 EPtot = -23256.1964 BOND = 34.9740 ANGLE = 164.7827 DIHED = 109.6437 1-4 NB = 37.3044 1-4 EEL = 487.7051 VDWAALS = 3145.0067 EELEC = -27235.6130 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6320000 TIME(PS) = 43640.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -18707.6385 EKtot = 4463.3276 EPtot = -23170.9661 BOND = 39.9510 ANGLE = 168.0003 DIHED = 106.0921 1-4 NB = 34.4345 1-4 EEL = 497.7786 VDWAALS = 3421.3377 EELEC = -27438.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6330000 TIME(PS) = 43660.000 TEMP(K) = 305.87 PRESS = 0.0 Etot = -18625.8973 EKtot = 4537.4058 EPtot = -23163.3030 BOND = 46.3207 ANGLE = 167.1702 DIHED = 108.3366 1-4 NB = 37.3782 1-4 EEL = 504.7800 VDWAALS = 3217.7337 EELEC = -27245.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6340000 TIME(PS) = 43680.000 TEMP(K) = 298.06 PRESS = 0.0 Etot = -19030.8981 EKtot = 4421.4780 EPtot = -23452.3761 BOND = 45.9514 ANGLE = 146.1083 DIHED = 100.3929 1-4 NB = 36.0361 1-4 EEL = 487.4261 VDWAALS = 3307.0203 EELEC = -27575.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6350000 TIME(PS) = 43700.000 TEMP(K) = 294.59 PRESS = 0.0 Etot = -18876.5964 EKtot = 4370.0669 EPtot = -23246.6633 BOND = 40.0429 ANGLE = 160.8590 DIHED = 113.2096 1-4 NB = 41.9446 1-4 EEL = 547.3403 VDWAALS = 3322.1017 EELEC = -27472.1614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6360000 TIME(PS) = 43720.000 TEMP(K) = 298.11 PRESS = 0.0 Etot = -18903.9287 EKtot = 4422.2866 EPtot = -23326.2153 BOND = 34.0340 ANGLE = 155.0394 DIHED = 114.8953 1-4 NB = 41.3406 1-4 EEL = 533.5774 VDWAALS = 3243.3771 EELEC = -27448.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6370000 TIME(PS) = 43740.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -18634.9950 EKtot = 4473.5342 EPtot = -23108.5292 BOND = 50.3100 ANGLE = 146.8794 DIHED = 116.3784 1-4 NB = 35.9353 1-4 EEL = 572.1678 VDWAALS = 3259.2321 EELEC = -27289.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6380000 TIME(PS) = 43760.000 TEMP(K) = 299.16 PRESS = 0.0 Etot = -18828.9479 EKtot = 4437.8770 EPtot = -23266.8248 BOND = 50.8722 ANGLE = 151.9455 DIHED = 103.5500 1-4 NB = 32.8751 1-4 EEL = 485.8404 VDWAALS = 3307.5140 EELEC = -27399.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6390000 TIME(PS) = 43780.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -18793.9581 EKtot = 4466.1367 EPtot = -23260.0948 BOND = 43.3155 ANGLE = 130.5556 DIHED = 106.5935 1-4 NB = 36.0370 1-4 EEL = 522.3086 VDWAALS = 3349.1546 EELEC = -27448.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6400000 TIME(PS) = 43800.000 TEMP(K) = 296.32 PRESS = 0.0 Etot = -18837.2160 EKtot = 4395.7979 EPtot = -23233.0138 BOND = 51.5044 ANGLE = 159.0202 DIHED = 104.7043 1-4 NB = 39.4745 1-4 EEL = 529.5395 VDWAALS = 3295.5573 EELEC = -27412.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6410000 TIME(PS) = 43820.000 TEMP(K) = 297.38 PRESS = 0.0 Etot = -18891.6937 EKtot = 4411.5024 EPtot = -23303.1961 BOND = 53.7090 ANGLE = 154.2203 DIHED = 121.6008 1-4 NB = 32.7292 1-4 EEL = 492.8589 VDWAALS = 3219.6630 EELEC = -27377.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6420000 TIME(PS) = 43840.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -18744.4068 EKtot = 4445.5054 EPtot = -23189.9122 BOND = 47.3779 ANGLE = 162.0643 DIHED = 116.4974 1-4 NB = 35.8588 1-4 EEL = 534.5622 VDWAALS = 3344.2578 EELEC = -27430.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6430000 TIME(PS) = 43860.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -18853.7717 EKtot = 4509.9131 EPtot = -23363.6848 BOND = 40.5532 ANGLE = 143.8912 DIHED = 116.6450 1-4 NB = 33.0713 1-4 EEL = 494.6609 VDWAALS = 3302.0774 EELEC = -27494.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6440000 TIME(PS) = 43880.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -18829.7372 EKtot = 4440.6040 EPtot = -23270.3412 BOND = 46.6567 ANGLE = 152.7522 DIHED = 107.4503 1-4 NB = 34.9196 1-4 EEL = 499.7388 VDWAALS = 3357.6197 EELEC = -27469.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6450000 TIME(PS) = 43900.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -18762.1288 EKtot = 4487.1577 EPtot = -23249.2865 BOND = 47.2599 ANGLE = 147.8679 DIHED = 110.1457 1-4 NB = 38.0525 1-4 EEL = 528.6872 VDWAALS = 3230.2098 EELEC = -27351.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6460000 TIME(PS) = 43920.000 TEMP(K) = 295.17 PRESS = 0.0 Etot = -18980.3610 EKtot = 4378.6113 EPtot = -23358.9723 BOND = 54.9012 ANGLE = 159.3520 DIHED = 116.5499 1-4 NB = 37.7319 1-4 EEL = 475.2834 VDWAALS = 3317.8386 EELEC = -27520.6294 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6470000 TIME(PS) = 43940.000 TEMP(K) = 297.93 PRESS = 0.0 Etot = -18758.8648 EKtot = 4419.6665 EPtot = -23178.5313 BOND = 49.7688 ANGLE = 152.0680 DIHED = 105.4766 1-4 NB = 38.2187 1-4 EEL = 498.7465 VDWAALS = 3265.8727 EELEC = -27288.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6480000 TIME(PS) = 43960.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -18820.1668 EKtot = 4445.3569 EPtot = -23265.5237 BOND = 50.4363 ANGLE = 150.5989 DIHED = 111.5901 1-4 NB = 35.8208 1-4 EEL = 491.0972 VDWAALS = 3139.2236 EELEC = -27244.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6490000 TIME(PS) = 43980.000 TEMP(K) = 297.28 PRESS = 0.0 Etot = -18873.9414 EKtot = 4409.9150 EPtot = -23283.8564 BOND = 59.0648 ANGLE = 149.4762 DIHED = 104.7459 1-4 NB = 35.6841 1-4 EEL = 522.1496 VDWAALS = 3364.0870 EELEC = -27519.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6500000 TIME(PS) = 44000.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -18696.1688 EKtot = 4458.6216 EPtot = -23154.7904 BOND = 54.4725 ANGLE = 158.7925 DIHED = 109.2904 1-4 NB = 35.3492 1-4 EEL = 482.2709 VDWAALS = 3344.8427 EELEC = -27339.8086 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6510000 TIME(PS) = 44020.000 TEMP(K) = 307.13 PRESS = 0.0 Etot = -18853.5128 EKtot = 4556.0864 EPtot = -23409.5993 BOND = 45.8595 ANGLE = 146.6675 DIHED = 108.9230 1-4 NB = 35.1487 1-4 EEL = 490.4489 VDWAALS = 3217.3309 EELEC = -27453.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6520000 TIME(PS) = 44040.000 TEMP(K) = 296.11 PRESS = 0.0 Etot = -18934.5667 EKtot = 4392.6191 EPtot = -23327.1858 BOND = 42.6912 ANGLE = 134.1698 DIHED = 107.1112 1-4 NB = 39.0310 1-4 EEL = 492.8795 VDWAALS = 3201.7932 EELEC = -27344.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6530000 TIME(PS) = 44060.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -18770.0542 EKtot = 4495.3774 EPtot = -23265.4316 BOND = 41.1935 ANGLE = 188.4389 DIHED = 115.1144 1-4 NB = 36.9817 1-4 EEL = 473.2981 VDWAALS = 3368.8521 EELEC = -27489.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6540000 TIME(PS) = 44080.000 TEMP(K) = 299.27 PRESS = 0.0 Etot = -18792.5676 EKtot = 4439.5078 EPtot = -23232.0754 BOND = 45.1119 ANGLE = 159.9297 DIHED = 112.4828 1-4 NB = 34.3795 1-4 EEL = 582.3796 VDWAALS = 3199.2653 EELEC = -27365.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6550000 TIME(PS) = 44100.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -18810.2264 EKtot = 4469.8149 EPtot = -23280.0414 BOND = 46.2516 ANGLE = 162.6544 DIHED = 104.8990 1-4 NB = 35.5909 1-4 EEL = 479.7206 VDWAALS = 3272.5594 EELEC = -27381.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6560000 TIME(PS) = 44120.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -18880.9961 EKtot = 4492.5537 EPtot = -23373.5498 BOND = 57.4271 ANGLE = 157.5672 DIHED = 110.6406 1-4 NB = 35.9622 1-4 EEL = 549.0341 VDWAALS = 3319.0549 EELEC = -27603.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6570000 TIME(PS) = 44140.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -18880.2561 EKtot = 4490.9824 EPtot = -23371.2385 BOND = 38.4871 ANGLE = 153.7966 DIHED = 100.5992 1-4 NB = 40.0257 1-4 EEL = 585.4659 VDWAALS = 3415.7780 EELEC = -27705.3910 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6580000 TIME(PS) = 44160.000 TEMP(K) = 296.23 PRESS = 0.0 Etot = -18843.6202 EKtot = 4394.4609 EPtot = -23238.0811 BOND = 30.7963 ANGLE = 150.0895 DIHED = 107.5994 1-4 NB = 36.4525 1-4 EEL = 525.6128 VDWAALS = 3386.6244 EELEC = -27475.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6590000 TIME(PS) = 44180.000 TEMP(K) = 297.32 PRESS = 0.0 Etot = -18820.0365 EKtot = 4410.5474 EPtot = -23230.5839 BOND = 32.2789 ANGLE = 165.5720 DIHED = 106.2496 1-4 NB = 37.9460 1-4 EEL = 497.7081 VDWAALS = 3371.2967 EELEC = -27441.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6600000 TIME(PS) = 44200.000 TEMP(K) = 294.78 PRESS = 0.0 Etot = -18844.5700 EKtot = 4372.9175 EPtot = -23217.4875 BOND = 59.7246 ANGLE = 156.2989 DIHED = 106.3698 1-4 NB = 35.7981 1-4 EEL = 549.2226 VDWAALS = 3198.2180 EELEC = -27323.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6610000 TIME(PS) = 44220.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -18792.5966 EKtot = 4481.7334 EPtot = -23274.3300 BOND = 46.3579 ANGLE = 155.9299 DIHED = 111.3412 1-4 NB = 32.8781 1-4 EEL = 492.4685 VDWAALS = 3199.1419 EELEC = -27312.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6620000 TIME(PS) = 44240.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -18688.4296 EKtot = 4503.6011 EPtot = -23192.0307 BOND = 40.8950 ANGLE = 144.5857 DIHED = 105.4684 1-4 NB = 37.4398 1-4 EEL = 538.6445 VDWAALS = 3416.9867 EELEC = -27476.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6630000 TIME(PS) = 44260.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -18983.3089 EKtot = 4440.3018 EPtot = -23423.6106 BOND = 47.6331 ANGLE = 145.7730 DIHED = 105.4853 1-4 NB = 37.2359 1-4 EEL = 504.0580 VDWAALS = 3223.4315 EELEC = -27487.2275 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6640000 TIME(PS) = 44280.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -18752.3911 EKtot = 4456.0962 EPtot = -23208.4873 BOND = 34.9098 ANGLE = 154.0069 DIHED = 96.6335 1-4 NB = 36.5242 1-4 EEL = 497.4322 VDWAALS = 3342.5539 EELEC = -27370.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6650000 TIME(PS) = 44300.000 TEMP(K) = 294.31 PRESS = 0.0 Etot = -18725.2668 EKtot = 4365.9380 EPtot = -23091.2048 BOND = 42.5601 ANGLE = 147.8443 DIHED = 105.3629 1-4 NB = 34.1255 1-4 EEL = 526.4962 VDWAALS = 3242.6974 EELEC = -27190.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6660000 TIME(PS) = 44320.000 TEMP(K) = 291.91 PRESS = 0.0 Etot = -18958.9259 EKtot = 4330.2881 EPtot = -23289.2140 BOND = 46.8952 ANGLE = 145.5753 DIHED = 112.5620 1-4 NB = 37.1879 1-4 EEL = 502.3645 VDWAALS = 3160.5377 EELEC = -27294.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6670000 TIME(PS) = 44340.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -18853.7267 EKtot = 4487.6646 EPtot = -23341.3913 BOND = 48.1354 ANGLE = 155.7695 DIHED = 109.4008 1-4 NB = 31.5630 1-4 EEL = 495.6613 VDWAALS = 3473.5267 EELEC = -27655.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6680000 TIME(PS) = 44360.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -18808.1600 EKtot = 4464.4395 EPtot = -23272.5995 BOND = 41.0369 ANGLE = 138.5872 DIHED = 108.8563 1-4 NB = 32.8830 1-4 EEL = 540.7551 VDWAALS = 3516.1009 EELEC = -27650.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6690000 TIME(PS) = 44380.000 TEMP(K) = 296.61 PRESS = 0.0 Etot = -18790.1847 EKtot = 4400.0107 EPtot = -23190.1955 BOND = 46.0925 ANGLE = 174.9521 DIHED = 103.0632 1-4 NB = 29.1321 1-4 EEL = 522.5105 VDWAALS = 3248.8074 EELEC = -27314.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6700000 TIME(PS) = 44400.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -18767.7780 EKtot = 4458.6963 EPtot = -23226.4743 BOND = 43.0742 ANGLE = 149.9880 DIHED = 105.9261 1-4 NB = 38.3270 1-4 EEL = 504.6617 VDWAALS = 3233.7828 EELEC = -27302.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6710000 TIME(PS) = 44420.000 TEMP(K) = 298.77 PRESS = 0.0 Etot = -18813.7230 EKtot = 4432.0391 EPtot = -23245.7621 BOND = 36.4080 ANGLE = 140.5963 DIHED = 107.8408 1-4 NB = 43.8887 1-4 EEL = 542.8551 VDWAALS = 3399.1258 EELEC = -27516.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6720000 TIME(PS) = 44440.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = -18759.7430 EKtot = 4445.2500 EPtot = -23204.9930 BOND = 43.0920 ANGLE = 145.5262 DIHED = 113.2324 1-4 NB = 38.2064 1-4 EEL = 489.7045 VDWAALS = 3257.8736 EELEC = -27292.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6730000 TIME(PS) = 44460.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -18898.6676 EKtot = 4447.6870 EPtot = -23346.3546 BOND = 43.3356 ANGLE = 159.8408 DIHED = 111.5325 1-4 NB = 36.3150 1-4 EEL = 493.2317 VDWAALS = 3159.8647 EELEC = -27350.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6740000 TIME(PS) = 44480.000 TEMP(K) = 289.18 PRESS = 0.0 Etot = -19054.2051 EKtot = 4289.7861 EPtot = -23343.9912 BOND = 44.6393 ANGLE = 146.0338 DIHED = 111.2913 1-4 NB = 34.9782 1-4 EEL = 526.0707 VDWAALS = 3324.4909 EELEC = -27531.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6750000 TIME(PS) = 44500.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -18760.6990 EKtot = 4484.6660 EPtot = -23245.3650 BOND = 41.5824 ANGLE = 151.1496 DIHED = 117.9674 1-4 NB = 33.6668 1-4 EEL = 493.2672 VDWAALS = 3322.3925 EELEC = -27405.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6760000 TIME(PS) = 44520.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -18836.3728 EKtot = 4498.2041 EPtot = -23334.5769 BOND = 46.7640 ANGLE = 158.0605 DIHED = 113.8946 1-4 NB = 35.9787 1-4 EEL = 489.9107 VDWAALS = 3257.3426 EELEC = -27436.5281 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6770000 TIME(PS) = 44540.000 TEMP(K) = 296.24 PRESS = 0.0 Etot = -18889.9096 EKtot = 4394.6045 EPtot = -23284.5140 BOND = 50.8912 ANGLE = 148.5892 DIHED = 110.2760 1-4 NB = 37.5939 1-4 EEL = 493.1894 VDWAALS = 3346.4288 EELEC = -27471.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6780000 TIME(PS) = 44560.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -18911.9894 EKtot = 4459.3237 EPtot = -23371.3131 BOND = 50.9039 ANGLE = 158.5427 DIHED = 117.3423 1-4 NB = 34.8076 1-4 EEL = 492.9231 VDWAALS = 3394.7685 EELEC = -27620.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6790000 TIME(PS) = 44580.000 TEMP(K) = 304.70 PRESS = 0.0 Etot = -18600.7729 EKtot = 4519.9976 EPtot = -23120.7705 BOND = 52.6871 ANGLE = 157.8852 DIHED = 104.4108 1-4 NB = 36.6046 1-4 EEL = 527.2351 VDWAALS = 3219.0401 EELEC = -27218.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6800000 TIME(PS) = 44600.000 TEMP(K) = 298.50 PRESS = 0.0 Etot = -18942.0123 EKtot = 4428.0669 EPtot = -23370.0792 BOND = 41.2114 ANGLE = 159.7314 DIHED = 115.2248 1-4 NB = 39.6793 1-4 EEL = 499.2089 VDWAALS = 3367.5178 EELEC = -27592.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6810000 TIME(PS) = 44620.000 TEMP(K) = 308.98 PRESS = 0.0 Etot = -18567.9832 EKtot = 4583.5278 EPtot = -23151.5111 BOND = 42.2273 ANGLE = 139.7049 DIHED = 115.5958 1-4 NB = 38.0814 1-4 EEL = 496.7017 VDWAALS = 3233.0456 EELEC = -27216.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6820000 TIME(PS) = 44640.000 TEMP(K) = 297.10 PRESS = 0.0 Etot = -18833.8603 EKtot = 4407.3130 EPtot = -23241.1732 BOND = 39.7705 ANGLE = 150.7835 DIHED = 110.9280 1-4 NB = 37.8562 1-4 EEL = 533.5522 VDWAALS = 3340.4466 EELEC = -27454.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 6830000 TIME(PS) = 44660.000 TEMP(K) = 298.63 PRESS = 0.0 Etot = -18862.2028 EKtot = 4430.0112 EPtot = -23292.2140 BOND = 46.1568 ANGLE = 163.5317 DIHED = 117.8084 1-4 NB = 31.4280 1-4 EEL = 501.8306 VDWAALS = 3397.2298 EELEC = -27550.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6840000 TIME(PS) = 44680.000 TEMP(K) = 296.40 PRESS = 0.0 Etot = -18776.1984 EKtot = 4396.8555 EPtot = -23173.0539 BOND = 47.5454 ANGLE = 146.3693 DIHED = 107.0273 1-4 NB = 33.4224 1-4 EEL = 502.7771 VDWAALS = 3114.9578 EELEC = -27125.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6850000 TIME(PS) = 44700.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -18739.5634 EKtot = 4454.0723 EPtot = -23193.6357 BOND = 40.6285 ANGLE = 150.1889 DIHED = 109.6344 1-4 NB = 35.8716 1-4 EEL = 493.4104 VDWAALS = 3285.3673 EELEC = -27308.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6860000 TIME(PS) = 44720.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -18618.9248 EKtot = 4454.3862 EPtot = -23073.3110 BOND = 44.9273 ANGLE = 145.7198 DIHED = 112.8556 1-4 NB = 34.9065 1-4 EEL = 501.3979 VDWAALS = 3219.9498 EELEC = -27133.0679 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6870000 TIME(PS) = 44740.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -19092.3814 EKtot = 4465.5933 EPtot = -23557.9746 BOND = 45.3344 ANGLE = 153.5012 DIHED = 100.2775 1-4 NB = 37.4327 1-4 EEL = 497.8262 VDWAALS = 3434.0034 EELEC = -27826.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6880000 TIME(PS) = 44760.000 TEMP(K) = 297.31 PRESS = 0.0 Etot = -18807.6558 EKtot = 4410.4307 EPtot = -23218.0865 BOND = 46.9676 ANGLE = 149.1758 DIHED = 110.8305 1-4 NB = 36.1488 1-4 EEL = 501.5657 VDWAALS = 3297.1441 EELEC = -27359.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6890000 TIME(PS) = 44780.000 TEMP(K) = 309.84 PRESS = 0.0 Etot = -18644.9110 EKtot = 4596.2651 EPtot = -23241.1762 BOND = 44.5324 ANGLE = 140.2697 DIHED = 107.6031 1-4 NB = 35.8583 1-4 EEL = 530.4565 VDWAALS = 3285.2792 EELEC = -27385.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6900000 TIME(PS) = 44800.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -18839.4281 EKtot = 4488.9131 EPtot = -23328.3412 BOND = 43.7898 ANGLE = 149.1509 DIHED = 116.2070 1-4 NB = 36.4802 1-4 EEL = 526.7374 VDWAALS = 3301.2415 EELEC = -27501.9479 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6910000 TIME(PS) = 44820.000 TEMP(K) = 299.60 PRESS = 0.0 Etot = -18757.4347 EKtot = 4444.3286 EPtot = -23201.7633 BOND = 43.2716 ANGLE = 152.0657 DIHED = 109.5676 1-4 NB = 35.4657 1-4 EEL = 493.7869 VDWAALS = 3182.6996 EELEC = -27218.6205 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6920000 TIME(PS) = 44840.000 TEMP(K) = 296.44 PRESS = 0.0 Etot = -18944.0700 EKtot = 4397.4619 EPtot = -23341.5320 BOND = 51.8588 ANGLE = 143.6431 DIHED = 101.7910 1-4 NB = 35.4609 1-4 EEL = 493.8269 VDWAALS = 3222.0317 EELEC = -27390.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6930000 TIME(PS) = 44860.000 TEMP(K) = 293.63 PRESS = 0.0 Etot = -18884.4138 EKtot = 4355.7627 EPtot = -23240.1764 BOND = 36.8688 ANGLE = 142.9437 DIHED = 108.5458 1-4 NB = 40.3647 1-4 EEL = 493.0196 VDWAALS = 3202.7250 EELEC = -27264.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6940000 TIME(PS) = 44880.000 TEMP(K) = 298.61 PRESS = 0.0 Etot = -18823.6165 EKtot = 4429.7500 EPtot = -23253.3665 BOND = 45.6258 ANGLE = 144.9933 DIHED = 104.2811 1-4 NB = 35.5361 1-4 EEL = 499.0607 VDWAALS = 3237.9538 EELEC = -27320.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6950000 TIME(PS) = 44900.000 TEMP(K) = 297.31 PRESS = 0.0 Etot = -19016.2105 EKtot = 4410.4019 EPtot = -23426.6123 BOND = 48.5099 ANGLE = 150.8495 DIHED = 123.5609 1-4 NB = 31.4801 1-4 EEL = 493.7165 VDWAALS = 3318.6729 EELEC = -27593.4022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6960000 TIME(PS) = 44920.000 TEMP(K) = 306.38 PRESS = 0.0 Etot = -18540.5125 EKtot = 4544.9736 EPtot = -23085.4861 BOND = 51.0980 ANGLE = 168.9467 DIHED = 111.1641 1-4 NB = 34.2889 1-4 EEL = 528.2099 VDWAALS = 3136.9658 EELEC = -27116.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6970000 TIME(PS) = 44940.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -18798.0310 EKtot = 4467.7432 EPtot = -23265.7742 BOND = 40.3900 ANGLE = 162.4997 DIHED = 116.3992 1-4 NB = 33.9950 1-4 EEL = 440.0884 VDWAALS = 3232.0249 EELEC = -27291.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6980000 TIME(PS) = 44960.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -18709.2474 EKtot = 4465.2852 EPtot = -23174.5325 BOND = 47.7078 ANGLE = 147.9891 DIHED = 108.8566 1-4 NB = 37.6845 1-4 EEL = 583.2863 VDWAALS = 3234.7399 EELEC = -27334.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 6990000 TIME(PS) = 44980.000 TEMP(K) = 306.68 PRESS = 0.0 Etot = -18693.7858 EKtot = 4549.4648 EPtot = -23243.2506 BOND = 41.7846 ANGLE = 146.7025 DIHED = 112.2371 1-4 NB = 35.5446 1-4 EEL = 538.1994 VDWAALS = 3200.3737 EELEC = -27318.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7000000 TIME(PS) = 45000.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -18836.3104 EKtot = 4470.1821 EPtot = -23306.4925 BOND = 48.5903 ANGLE = 154.7628 DIHED = 112.9653 1-4 NB = 32.0315 1-4 EEL = 518.9772 VDWAALS = 3338.3964 EELEC = -27512.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7010000 TIME(PS) = 45020.000 TEMP(K) = 296.88 PRESS = 0.0 Etot = -18906.6645 EKtot = 4404.0693 EPtot = -23310.7338 BOND = 39.8827 ANGLE = 153.0154 DIHED = 109.9892 1-4 NB = 32.7787 1-4 EEL = 534.3805 VDWAALS = 3217.7532 EELEC = -27398.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7020000 TIME(PS) = 45040.000 TEMP(K) = 299.51 PRESS = 0.0 Etot = -18749.2793 EKtot = 4442.9917 EPtot = -23192.2710 BOND = 52.2142 ANGLE = 152.1578 DIHED = 110.2397 1-4 NB = 40.0149 1-4 EEL = 497.1754 VDWAALS = 3261.8635 EELEC = -27305.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7030000 TIME(PS) = 45060.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -18762.5742 EKtot = 4478.1987 EPtot = -23240.7729 BOND = 50.1189 ANGLE = 150.0921 DIHED = 100.5975 1-4 NB = 36.0978 1-4 EEL = 486.8047 VDWAALS = 3298.4940 EELEC = -27362.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7040000 TIME(PS) = 45080.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -18704.4631 EKtot = 4498.5669 EPtot = -23203.0300 BOND = 42.9980 ANGLE = 165.1601 DIHED = 110.3985 1-4 NB = 36.4522 1-4 EEL = 580.1270 VDWAALS = 3249.8218 EELEC = -27387.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7050000 TIME(PS) = 45100.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -18846.6058 EKtot = 4514.4907 EPtot = -23361.0965 BOND = 35.5290 ANGLE = 148.4044 DIHED = 107.4736 1-4 NB = 36.6980 1-4 EEL = 520.1134 VDWAALS = 3322.3628 EELEC = -27531.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7060000 TIME(PS) = 45120.000 TEMP(K) = 299.27 PRESS = 0.0 Etot = -18835.6920 EKtot = 4439.4473 EPtot = -23275.1392 BOND = 59.1477 ANGLE = 157.1077 DIHED = 104.7063 1-4 NB = 35.8497 1-4 EEL = 487.7088 VDWAALS = 3325.4278 EELEC = -27445.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7070000 TIME(PS) = 45140.000 TEMP(K) = 293.94 PRESS = 0.0 Etot = -18843.1911 EKtot = 4360.4141 EPtot = -23203.6052 BOND = 39.9544 ANGLE = 146.5405 DIHED = 104.8849 1-4 NB = 41.3545 1-4 EEL = 490.7080 VDWAALS = 3216.2423 EELEC = -27243.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7080000 TIME(PS) = 45160.000 TEMP(K) = 297.76 PRESS = 0.0 Etot = -18805.1486 EKtot = 4417.0742 EPtot = -23222.2228 BOND = 53.5060 ANGLE = 151.5183 DIHED = 106.1175 1-4 NB = 36.8704 1-4 EEL = 483.3975 VDWAALS = 3344.1760 EELEC = -27397.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7090000 TIME(PS) = 45180.000 TEMP(K) = 297.42 PRESS = 0.0 Etot = -18909.2849 EKtot = 4412.0498 EPtot = -23321.3347 BOND = 48.8161 ANGLE = 145.3957 DIHED = 99.7297 1-4 NB = 33.5448 1-4 EEL = 485.6707 VDWAALS = 3226.9587 EELEC = -27361.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7100000 TIME(PS) = 45200.000 TEMP(K) = 304.56 PRESS = 0.0 Etot = -18676.6654 EKtot = 4517.9751 EPtot = -23194.6405 BOND = 51.2989 ANGLE = 149.5553 DIHED = 114.5065 1-4 NB = 36.6862 1-4 EEL = 584.2026 VDWAALS = 3233.8484 EELEC = -27364.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7110000 TIME(PS) = 45220.000 TEMP(K) = 297.98 PRESS = 0.0 Etot = -18918.1346 EKtot = 4420.3706 EPtot = -23338.5052 BOND = 53.4306 ANGLE = 149.9900 DIHED = 105.7221 1-4 NB = 35.3098 1-4 EEL = 576.6280 VDWAALS = 3274.9104 EELEC = -27534.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7120000 TIME(PS) = 45240.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -18809.3040 EKtot = 4455.1943 EPtot = -23264.4984 BOND = 41.5213 ANGLE = 152.8464 DIHED = 112.8604 1-4 NB = 42.8839 1-4 EEL = 494.7253 VDWAALS = 3241.9594 EELEC = -27351.2951 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7130000 TIME(PS) = 45260.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -18651.9508 EKtot = 4502.9668 EPtot = -23154.9176 BOND = 36.4558 ANGLE = 139.7500 DIHED = 108.5901 1-4 NB = 38.0716 1-4 EEL = 495.0325 VDWAALS = 3352.4754 EELEC = -27325.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7140000 TIME(PS) = 45280.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -18883.8166 EKtot = 4471.6416 EPtot = -23355.4582 BOND = 42.5192 ANGLE = 143.4692 DIHED = 107.0405 1-4 NB = 32.9047 1-4 EEL = 568.8505 VDWAALS = 3307.8100 EELEC = -27558.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7150000 TIME(PS) = 45300.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -18679.9596 EKtot = 4474.3135 EPtot = -23154.2730 BOND = 34.9140 ANGLE = 162.9404 DIHED = 114.1111 1-4 NB = 40.9694 1-4 EEL = 537.9076 VDWAALS = 3187.0255 EELEC = -27232.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7160000 TIME(PS) = 45320.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -18692.6237 EKtot = 4456.5967 EPtot = -23149.2204 BOND = 48.2654 ANGLE = 155.4181 DIHED = 111.4979 1-4 NB = 35.3030 1-4 EEL = 528.7657 VDWAALS = 3194.2506 EELEC = -27222.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7170000 TIME(PS) = 45340.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -18887.2028 EKtot = 4514.6538 EPtot = -23401.8566 BOND = 46.8482 ANGLE = 152.5022 DIHED = 112.2036 1-4 NB = 37.4905 1-4 EEL = 435.3978 VDWAALS = 3347.7161 EELEC = -27534.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7180000 TIME(PS) = 45360.000 TEMP(K) = 305.02 PRESS = 0.0 Etot = -18805.8692 EKtot = 4524.8022 EPtot = -23330.6714 BOND = 54.8528 ANGLE = 151.2982 DIHED = 110.2203 1-4 NB = 32.8249 1-4 EEL = 487.7958 VDWAALS = 3278.2770 EELEC = -27445.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7190000 TIME(PS) = 45380.000 TEMP(K) = 291.25 PRESS = 0.0 Etot = -18940.7971 EKtot = 4320.5742 EPtot = -23261.3713 BOND = 46.2210 ANGLE = 154.6811 DIHED = 114.8030 1-4 NB = 36.4558 1-4 EEL = 474.6465 VDWAALS = 3217.4171 EELEC = -27305.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7200000 TIME(PS) = 45400.000 TEMP(K) = 297.68 PRESS = 0.0 Etot = -18786.3952 EKtot = 4415.8701 EPtot = -23202.2653 BOND = 55.6516 ANGLE = 158.8663 DIHED = 106.5501 1-4 NB = 37.6451 1-4 EEL = 515.6683 VDWAALS = 3259.7253 EELEC = -27336.3718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7210000 TIME(PS) = 45420.000 TEMP(K) = 293.56 PRESS = 0.0 Etot = -19055.2645 EKtot = 4354.8062 EPtot = -23410.0707 BOND = 37.9078 ANGLE = 153.3177 DIHED = 127.1825 1-4 NB = 34.2130 1-4 EEL = 510.7278 VDWAALS = 3211.4224 EELEC = -27484.8418 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7220000 TIME(PS) = 45440.000 TEMP(K) = 305.05 PRESS = 0.0 Etot = -18770.4472 EKtot = 4525.2178 EPtot = -23295.6649 BOND = 44.0854 ANGLE = 149.0983 DIHED = 109.4223 1-4 NB = 37.7341 1-4 EEL = 538.8625 VDWAALS = 3304.5619 EELEC = -27479.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7230000 TIME(PS) = 45460.000 TEMP(K) = 294.88 PRESS = 0.0 Etot = -18983.6383 EKtot = 4374.3730 EPtot = -23358.0113 BOND = 51.4447 ANGLE = 145.2935 DIHED = 116.0142 1-4 NB = 37.2480 1-4 EEL = 491.9164 VDWAALS = 3374.6311 EELEC = -27574.5592 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7240000 TIME(PS) = 45480.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -18723.5344 EKtot = 4477.7588 EPtot = -23201.2932 BOND = 35.9187 ANGLE = 156.1095 DIHED = 113.0158 1-4 NB = 37.0348 1-4 EEL = 539.1512 VDWAALS = 3394.2821 EELEC = -27476.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7250000 TIME(PS) = 45500.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -18666.7270 EKtot = 4480.1050 EPtot = -23146.8320 BOND = 45.8933 ANGLE = 138.8273 DIHED = 113.7365 1-4 NB = 36.4865 1-4 EEL = 498.6585 VDWAALS = 3285.0318 EELEC = -27265.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7260000 TIME(PS) = 45520.000 TEMP(K) = 298.38 PRESS = 0.0 Etot = -18857.8620 EKtot = 4426.3369 EPtot = -23284.1989 BOND = 50.6385 ANGLE = 159.7791 DIHED = 110.1577 1-4 NB = 35.6039 1-4 EEL = 492.0309 VDWAALS = 3330.4200 EELEC = -27462.8290 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7270000 TIME(PS) = 45540.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -18731.6727 EKtot = 4502.7231 EPtot = -23234.3958 BOND = 48.9731 ANGLE = 150.2951 DIHED = 105.1852 1-4 NB = 33.4642 1-4 EEL = 530.7378 VDWAALS = 3427.7146 EELEC = -27530.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7280000 TIME(PS) = 45560.000 TEMP(K) = 299.10 PRESS = 0.0 Etot = -18695.5982 EKtot = 4436.9858 EPtot = -23132.5840 BOND = 44.9705 ANGLE = 158.3346 DIHED = 117.2900 1-4 NB = 33.6448 1-4 EEL = 522.7272 VDWAALS = 3162.5851 EELEC = -27172.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7290000 TIME(PS) = 45580.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -18931.9738 EKtot = 4453.1709 EPtot = -23385.1447 BOND = 39.6872 ANGLE = 141.7422 DIHED = 111.4764 1-4 NB = 37.9815 1-4 EEL = 492.3277 VDWAALS = 3445.1868 EELEC = -27653.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7300000 TIME(PS) = 45600.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -18707.3749 EKtot = 4467.6338 EPtot = -23175.0087 BOND = 42.8043 ANGLE = 147.5721 DIHED = 110.1092 1-4 NB = 37.3716 1-4 EEL = 493.3484 VDWAALS = 3336.4641 EELEC = -27342.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7310000 TIME(PS) = 45620.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -18826.5885 EKtot = 4483.4570 EPtot = -23310.0455 BOND = 54.2306 ANGLE = 140.9061 DIHED = 104.5330 1-4 NB = 32.3877 1-4 EEL = 538.2094 VDWAALS = 3349.1780 EELEC = -27529.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7320000 TIME(PS) = 45640.000 TEMP(K) = 294.57 PRESS = 0.0 Etot = -18782.4451 EKtot = 4369.8071 EPtot = -23152.2522 BOND = 41.5907 ANGLE = 152.5262 DIHED = 113.4699 1-4 NB = 37.3070 1-4 EEL = 501.1917 VDWAALS = 3353.3428 EELEC = -27351.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7330000 TIME(PS) = 45660.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -18719.5236 EKtot = 4492.2744 EPtot = -23211.7980 BOND = 36.0900 ANGLE = 144.2241 DIHED = 110.4376 1-4 NB = 36.0400 1-4 EEL = 504.8522 VDWAALS = 3176.2018 EELEC = -27219.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7340000 TIME(PS) = 45680.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -18911.3842 EKtot = 4453.4658 EPtot = -23364.8500 BOND = 54.4657 ANGLE = 157.4382 DIHED = 109.0578 1-4 NB = 34.8329 1-4 EEL = 523.3937 VDWAALS = 3357.9661 EELEC = -27602.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7350000 TIME(PS) = 45700.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -18816.3475 EKtot = 4449.5581 EPtot = -23265.9056 BOND = 44.3670 ANGLE = 148.0106 DIHED = 108.8073 1-4 NB = 37.9092 1-4 EEL = 497.2662 VDWAALS = 3272.5640 EELEC = -27374.8299 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7360000 TIME(PS) = 45720.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = -18828.2143 EKtot = 4428.6064 EPtot = -23256.8207 BOND = 44.6522 ANGLE = 144.0265 DIHED = 108.1433 1-4 NB = 36.9734 1-4 EEL = 497.5247 VDWAALS = 3299.1034 EELEC = -27387.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7370000 TIME(PS) = 45740.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -18767.5747 EKtot = 4504.6377 EPtot = -23272.2124 BOND = 50.1034 ANGLE = 152.3954 DIHED = 108.9477 1-4 NB = 36.0758 1-4 EEL = 521.5760 VDWAALS = 3240.2157 EELEC = -27381.5265 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7380000 TIME(PS) = 45760.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -18740.6447 EKtot = 4486.4766 EPtot = -23227.1213 BOND = 44.2133 ANGLE = 142.2196 DIHED = 112.0427 1-4 NB = 37.8839 1-4 EEL = 532.6225 VDWAALS = 3273.6050 EELEC = -27369.7082 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7390000 TIME(PS) = 45780.000 TEMP(K) = 297.62 PRESS = 0.0 Etot = -18885.3365 EKtot = 4415.0591 EPtot = -23300.3956 BOND = 54.5548 ANGLE = 147.8899 DIHED = 108.8817 1-4 NB = 33.4533 1-4 EEL = 483.6615 VDWAALS = 3243.4016 EELEC = -27372.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7400000 TIME(PS) = 45800.000 TEMP(K) = 296.44 PRESS = 0.0 Etot = -18882.2463 EKtot = 4397.4951 EPtot = -23279.7414 BOND = 35.1972 ANGLE = 160.7221 DIHED = 104.0824 1-4 NB = 37.7704 1-4 EEL = 485.5964 VDWAALS = 3300.3528 EELEC = -27403.4627 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7410000 TIME(PS) = 45820.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -18847.1490 EKtot = 4442.6128 EPtot = -23289.7618 BOND = 40.8144 ANGLE = 158.0666 DIHED = 102.0800 1-4 NB = 33.4216 1-4 EEL = 485.2519 VDWAALS = 3146.8012 EELEC = -27256.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7420000 TIME(PS) = 45840.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = -18941.7431 EKtot = 4445.3267 EPtot = -23387.0697 BOND = 51.9279 ANGLE = 146.0368 DIHED = 106.5872 1-4 NB = 36.9413 1-4 EEL = 495.5782 VDWAALS = 3367.3240 EELEC = -27591.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7430000 TIME(PS) = 45860.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -18814.5101 EKtot = 4438.5532 EPtot = -23253.0633 BOND = 41.8793 ANGLE = 130.4237 DIHED = 109.3961 1-4 NB = 36.7629 1-4 EEL = 529.7759 VDWAALS = 3275.9163 EELEC = -27377.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7440000 TIME(PS) = 45880.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -18973.9850 EKtot = 4462.0986 EPtot = -23436.0836 BOND = 43.7312 ANGLE = 153.3590 DIHED = 108.0889 1-4 NB = 34.2402 1-4 EEL = 486.7675 VDWAALS = 3200.6897 EELEC = -27462.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7450000 TIME(PS) = 45900.000 TEMP(K) = 297.25 PRESS = 0.0 Etot = -18711.9970 EKtot = 4409.4990 EPtot = -23121.4960 BOND = 48.4553 ANGLE = 155.6090 DIHED = 112.0981 1-4 NB = 36.4724 1-4 EEL = 493.2024 VDWAALS = 3257.3747 EELEC = -27224.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7460000 TIME(PS) = 45920.000 TEMP(K) = 304.62 PRESS = 0.0 Etot = -18861.5452 EKtot = 4518.8931 EPtot = -23380.4383 BOND = 38.6195 ANGLE = 147.2850 DIHED = 112.3950 1-4 NB = 35.6321 1-4 EEL = 495.7054 VDWAALS = 3427.2891 EELEC = -27637.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7470000 TIME(PS) = 45940.000 TEMP(K) = 294.47 PRESS = 0.0 Etot = -18919.6142 EKtot = 4368.2310 EPtot = -23287.8451 BOND = 51.5649 ANGLE = 150.1704 DIHED = 115.4915 1-4 NB = 39.5250 1-4 EEL = 492.3689 VDWAALS = 3319.7100 EELEC = -27456.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7480000 TIME(PS) = 45960.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -18744.1622 EKtot = 4462.2783 EPtot = -23206.4405 BOND = 37.6518 ANGLE = 154.9423 DIHED = 117.7290 1-4 NB = 36.6291 1-4 EEL = 486.6759 VDWAALS = 3159.0408 EELEC = -27199.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7490000 TIME(PS) = 45980.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -18722.9713 EKtot = 4470.0273 EPtot = -23192.9986 BOND = 44.8650 ANGLE = 156.0823 DIHED = 111.9152 1-4 NB = 45.0986 1-4 EEL = 500.0608 VDWAALS = 3188.2122 EELEC = -27239.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500000 TIME(PS) = 46000.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -18777.1669 EKtot = 4446.3467 EPtot = -23223.5136 BOND = 50.4597 ANGLE = 148.9529 DIHED = 107.4142 1-4 NB = 36.3744 1-4 EEL = 487.4726 VDWAALS = 3180.9819 EELEC = -27235.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7510000 TIME(PS) = 46020.000 TEMP(K) = 306.35 PRESS = 0.0 Etot = -18741.3484 EKtot = 4544.5171 EPtot = -23285.8655 BOND = 45.8222 ANGLE = 153.2698 DIHED = 111.7958 1-4 NB = 35.6596 1-4 EEL = 574.8454 VDWAALS = 3415.3065 EELEC = -27622.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7520000 TIME(PS) = 46040.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -18771.7845 EKtot = 4457.4380 EPtot = -23229.2225 BOND = 56.0859 ANGLE = 159.5990 DIHED = 115.2978 1-4 NB = 31.6263 1-4 EEL = 567.4138 VDWAALS = 3322.7914 EELEC = -27482.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7530000 TIME(PS) = 46060.000 TEMP(K) = 295.77 PRESS = 0.0 Etot = -18835.3722 EKtot = 4387.5752 EPtot = -23222.9474 BOND = 35.7183 ANGLE = 146.8567 DIHED = 115.5352 1-4 NB = 39.9490 1-4 EEL = 559.5707 VDWAALS = 3194.2910 EELEC = -27314.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7540000 TIME(PS) = 46080.000 TEMP(K) = 291.88 PRESS = 0.0 Etot = -18942.4390 EKtot = 4329.9302 EPtot = -23272.3692 BOND = 53.6530 ANGLE = 154.6686 DIHED = 120.1449 1-4 NB = 33.5024 1-4 EEL = 485.2461 VDWAALS = 3171.2242 EELEC = -27290.8083 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7550000 TIME(PS) = 46100.000 TEMP(K) = 305.22 PRESS = 0.0 Etot = -18769.7012 EKtot = 4527.7222 EPtot = -23297.4234 BOND = 40.2166 ANGLE = 150.0818 DIHED = 106.0660 1-4 NB = 38.9157 1-4 EEL = 506.9601 VDWAALS = 3248.9462 EELEC = -27388.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7560000 TIME(PS) = 46120.000 TEMP(K) = 295.16 PRESS = 0.0 Etot = -18950.4242 EKtot = 4378.5410 EPtot = -23328.9652 BOND = 44.4603 ANGLE = 155.7138 DIHED = 109.0726 1-4 NB = 35.0568 1-4 EEL = 492.7875 VDWAALS = 3500.7429 EELEC = -27666.7991 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7570000 TIME(PS) = 46140.000 TEMP(K) = 297.14 PRESS = 0.0 Etot = -18908.2919 EKtot = 4407.8438 EPtot = -23316.1357 BOND = 41.9579 ANGLE = 152.6398 DIHED = 111.1984 1-4 NB = 40.8396 1-4 EEL = 502.3965 VDWAALS = 3312.6160 EELEC = -27477.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7580000 TIME(PS) = 46160.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -18760.5878 EKtot = 4508.0850 EPtot = -23268.6728 BOND = 37.7828 ANGLE = 139.4757 DIHED = 110.3386 1-4 NB = 41.2280 1-4 EEL = 497.8253 VDWAALS = 3322.4080 EELEC = -27417.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7590000 TIME(PS) = 46180.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -18780.3661 EKtot = 4504.5420 EPtot = -23284.9081 BOND = 47.7863 ANGLE = 155.1825 DIHED = 111.5277 1-4 NB = 34.4941 1-4 EEL = 497.6309 VDWAALS = 3299.4779 EELEC = -27431.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7600000 TIME(PS) = 46200.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -18756.5513 EKtot = 4485.5869 EPtot = -23242.1382 BOND = 45.2332 ANGLE = 150.5838 DIHED = 119.3448 1-4 NB = 40.5772 1-4 EEL = 500.7359 VDWAALS = 3256.3023 EELEC = -27354.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7610000 TIME(PS) = 46220.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -18610.2493 EKtot = 4496.2803 EPtot = -23106.5295 BOND = 47.1904 ANGLE = 160.3005 DIHED = 114.5007 1-4 NB = 35.9947 1-4 EEL = 498.7276 VDWAALS = 3285.9050 EELEC = -27249.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7620000 TIME(PS) = 46240.000 TEMP(K) = 309.00 PRESS = 0.0 Etot = -18708.1101 EKtot = 4583.8945 EPtot = -23292.0046 BOND = 36.7393 ANGLE = 164.7822 DIHED = 106.6859 1-4 NB = 33.2346 1-4 EEL = 491.5504 VDWAALS = 3325.4018 EELEC = -27450.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7630000 TIME(PS) = 46260.000 TEMP(K) = 297.47 PRESS = 0.0 Etot = -18856.0052 EKtot = 4412.8022 EPtot = -23268.8074 BOND = 44.4385 ANGLE = 157.1266 DIHED = 104.4264 1-4 NB = 30.3672 1-4 EEL = 518.8791 VDWAALS = 3404.6396 EELEC = -27528.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7640000 TIME(PS) = 46280.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -18856.4735 EKtot = 4478.9199 EPtot = -23335.3934 BOND = 46.7459 ANGLE = 149.1453 DIHED = 100.2493 1-4 NB = 36.1827 1-4 EEL = 492.5830 VDWAALS = 3425.9814 EELEC = -27586.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7650000 TIME(PS) = 46300.000 TEMP(K) = 296.94 PRESS = 0.0 Etot = -18758.7433 EKtot = 4404.9082 EPtot = -23163.6515 BOND = 44.1372 ANGLE = 147.1916 DIHED = 116.2954 1-4 NB = 38.2294 1-4 EEL = 491.6381 VDWAALS = 3412.6371 EELEC = -27413.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7660000 TIME(PS) = 46320.000 TEMP(K) = 295.56 PRESS = 0.0 Etot = -18858.0210 EKtot = 4384.4595 EPtot = -23242.4805 BOND = 41.6735 ANGLE = 151.3808 DIHED = 109.9466 1-4 NB = 35.4134 1-4 EEL = 541.7394 VDWAALS = 3234.0511 EELEC = -27356.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7670000 TIME(PS) = 46340.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -18604.2349 EKtot = 4486.3208 EPtot = -23090.5557 BOND = 39.6008 ANGLE = 145.6645 DIHED = 112.2715 1-4 NB = 36.8280 1-4 EEL = 525.3199 VDWAALS = 3279.1511 EELEC = -27229.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7680000 TIME(PS) = 46360.000 TEMP(K) = 305.49 PRESS = 0.0 Etot = -18682.0990 EKtot = 4531.7842 EPtot = -23213.8832 BOND = 42.8176 ANGLE = 146.0870 DIHED = 112.8107 1-4 NB = 37.5771 1-4 EEL = 503.7713 VDWAALS = 3309.7380 EELEC = -27366.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7690000 TIME(PS) = 46380.000 TEMP(K) = 305.39 PRESS = 0.0 Etot = -18706.3635 EKtot = 4530.2593 EPtot = -23236.6228 BOND = 50.1960 ANGLE = 152.2520 DIHED = 111.8410 1-4 NB = 39.1615 1-4 EEL = 535.4516 VDWAALS = 3300.7486 EELEC = -27426.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7700000 TIME(PS) = 46400.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -18813.9388 EKtot = 4456.5586 EPtot = -23270.4973 BOND = 54.8996 ANGLE = 138.6081 DIHED = 107.5277 1-4 NB = 33.2606 1-4 EEL = 555.3409 VDWAALS = 3437.2376 EELEC = -27597.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7710000 TIME(PS) = 46420.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18794.1404 EKtot = 4462.5205 EPtot = -23256.6609 BOND = 50.4174 ANGLE = 145.7292 DIHED = 111.5435 1-4 NB = 33.0388 1-4 EEL = 489.4507 VDWAALS = 3120.8982 EELEC = -27207.7387 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7720000 TIME(PS) = 46440.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -18629.9974 EKtot = 4482.6099 EPtot = -23112.6072 BOND = 45.6753 ANGLE = 169.5305 DIHED = 108.0063 1-4 NB = 36.8913 1-4 EEL = 549.3066 VDWAALS = 3317.0614 EELEC = -27339.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7730000 TIME(PS) = 46460.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -18823.8539 EKtot = 4504.5488 EPtot = -23328.4027 BOND = 41.1347 ANGLE = 146.3545 DIHED = 105.0430 1-4 NB = 33.6248 1-4 EEL = 557.1506 VDWAALS = 3352.3481 EELEC = -27564.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7740000 TIME(PS) = 46480.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -18824.6328 EKtot = 4453.7231 EPtot = -23278.3559 BOND = 48.3147 ANGLE = 138.1879 DIHED = 113.6287 1-4 NB = 40.3329 1-4 EEL = 584.9615 VDWAALS = 3396.7249 EELEC = -27600.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7750000 TIME(PS) = 46500.000 TEMP(K) = 306.81 PRESS = 0.0 Etot = -18618.4007 EKtot = 4551.3154 EPtot = -23169.7162 BOND = 45.9568 ANGLE = 167.9703 DIHED = 117.8619 1-4 NB = 33.6651 1-4 EEL = 574.9174 VDWAALS = 3201.6045 EELEC = -27311.6922 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7760000 TIME(PS) = 46520.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -18667.6848 EKtot = 4458.8906 EPtot = -23126.5755 BOND = 45.8108 ANGLE = 158.9945 DIHED = 112.3268 1-4 NB = 35.3492 1-4 EEL = 527.3778 VDWAALS = 3296.2796 EELEC = -27302.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7770000 TIME(PS) = 46540.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -18815.6963 EKtot = 4484.1274 EPtot = -23299.8238 BOND = 43.5235 ANGLE = 177.9161 DIHED = 109.5073 1-4 NB = 35.1586 1-4 EEL = 495.7930 VDWAALS = 3250.5705 EELEC = -27412.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7780000 TIME(PS) = 46560.000 TEMP(K) = 306.38 PRESS = 0.0 Etot = -18603.9944 EKtot = 4545.0005 EPtot = -23148.9949 BOND = 37.5879 ANGLE = 138.4435 DIHED = 97.2474 1-4 NB = 40.9661 1-4 EEL = 540.6265 VDWAALS = 3262.8298 EELEC = -27266.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7790000 TIME(PS) = 46580.000 TEMP(K) = 308.14 PRESS = 0.0 Etot = -18755.1739 EKtot = 4571.0176 EPtot = -23326.1915 BOND = 51.4185 ANGLE = 145.7384 DIHED = 115.3070 1-4 NB = 37.6499 1-4 EEL = 550.7330 VDWAALS = 3247.8835 EELEC = -27474.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7800000 TIME(PS) = 46600.000 TEMP(K) = 298.49 PRESS = 0.0 Etot = -18773.6585 EKtot = 4427.9023 EPtot = -23201.5608 BOND = 44.8581 ANGLE = 157.5360 DIHED = 107.7362 1-4 NB = 38.7151 1-4 EEL = 554.3414 VDWAALS = 3196.7997 EELEC = -27301.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7810000 TIME(PS) = 46620.000 TEMP(K) = 297.52 PRESS = 0.0 Etot = -18802.0422 EKtot = 4413.4932 EPtot = -23215.5354 BOND = 48.6095 ANGLE = 150.5402 DIHED = 118.3361 1-4 NB = 39.6026 1-4 EEL = 577.7569 VDWAALS = 3345.8932 EELEC = -27496.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 7820000 TIME(PS) = 46640.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -18629.5253 EKtot = 4475.5771 EPtot = -23105.1024 BOND = 50.4945 ANGLE = 152.8250 DIHED = 117.3654 1-4 NB = 42.8121 1-4 EEL = 589.1612 VDWAALS = 3352.6172 EELEC = -27410.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7830000 TIME(PS) = 46660.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -18811.3866 EKtot = 4446.7925 EPtot = -23258.1790 BOND = 49.3496 ANGLE = 140.6332 DIHED = 111.3173 1-4 NB = 35.9204 1-4 EEL = 582.6646 VDWAALS = 3246.1972 EELEC = -27424.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7840000 TIME(PS) = 46680.000 TEMP(K) = 295.64 PRESS = 0.0 Etot = -18838.5771 EKtot = 4385.5781 EPtot = -23224.1552 BOND = 44.7154 ANGLE = 141.2114 DIHED = 113.1002 1-4 NB = 37.4916 1-4 EEL = 593.7260 VDWAALS = 3171.2264 EELEC = -27325.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 7850000 TIME(PS) = 46700.000 TEMP(K) = 307.11 PRESS = 0.0 Etot = -18676.6680 EKtot = 4555.7192 EPtot = -23232.3872 BOND = 42.7862 ANGLE = 151.8728 DIHED = 105.8077 1-4 NB = 37.6640 1-4 EEL = 485.2967 VDWAALS = 3246.1532 EELEC = -27301.9680 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 7860000 TIME(PS) = 46720.000 TEMP(K) = 306.05 PRESS = 0.0 Etot = -18647.4597 EKtot = 4539.9966 EPtot = -23187.4563 BOND = 62.4025 ANGLE = 152.1648 DIHED = 107.2596 1-4 NB = 29.3949 1-4 EEL = 542.5829 VDWAALS = 3373.4814 EELEC = -27454.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 7870000 TIME(PS) = 46740.000 TEMP(K) = 306.95 PRESS = 0.0 Etot = -18692.4101 EKtot = 4553.3892 EPtot = -23245.7992 BOND = 43.5071 ANGLE = 162.5726 DIHED = 113.3429 1-4 NB = 33.8661 1-4 EEL = 552.8560 VDWAALS = 3319.1743 EELEC = -27471.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7880000 TIME(PS) = 46760.000 TEMP(K) = 304.75 PRESS = 0.0 Etot = -18776.8323 EKtot = 4520.8174 EPtot = -23297.6497 BOND = 45.1952 ANGLE = 148.1730 DIHED = 116.7777 1-4 NB = 35.2892 1-4 EEL = 503.3369 VDWAALS = 3460.8588 EELEC = -27607.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7890000 TIME(PS) = 46780.000 TEMP(K) = 299.28 PRESS = 0.0 Etot = -18822.2178 EKtot = 4439.6079 EPtot = -23261.8257 BOND = 49.3337 ANGLE = 164.3225 DIHED = 113.9321 1-4 NB = 37.1223 1-4 EEL = 541.4316 VDWAALS = 3256.0167 EELEC = -27423.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7900000 TIME(PS) = 46800.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -18742.3178 EKtot = 4450.3286 EPtot = -23192.6464 BOND = 37.7352 ANGLE = 165.1563 DIHED = 109.6549 1-4 NB = 38.7238 1-4 EEL = 591.3719 VDWAALS = 3157.0322 EELEC = -27292.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7910000 TIME(PS) = 46820.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -18584.7369 EKtot = 4514.9492 EPtot = -23099.6861 BOND = 48.8721 ANGLE = 150.4949 DIHED = 110.8211 1-4 NB = 34.2565 1-4 EEL = 518.3741 VDWAALS = 3390.0896 EELEC = -27352.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7920000 TIME(PS) = 46840.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -18584.4332 EKtot = 4450.9360 EPtot = -23035.3692 BOND = 48.6214 ANGLE = 154.7584 DIHED = 105.0884 1-4 NB = 38.3981 1-4 EEL = 494.6539 VDWAALS = 3247.1448 EELEC = -27124.0343 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7930000 TIME(PS) = 46860.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -18916.6207 EKtot = 4514.1821 EPtot = -23430.8029 BOND = 46.6532 ANGLE = 150.4141 DIHED = 116.7928 1-4 NB = 37.4422 1-4 EEL = 502.5232 VDWAALS = 3449.5585 EELEC = -27734.1869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7940000 TIME(PS) = 46880.000 TEMP(K) = 297.53 PRESS = 0.0 Etot = -18873.2843 EKtot = 4413.6460 EPtot = -23286.9303 BOND = 46.7357 ANGLE = 157.6606 DIHED = 118.2661 1-4 NB = 32.8162 1-4 EEL = 575.1220 VDWAALS = 3408.6620 EELEC = -27626.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7950000 TIME(PS) = 46900.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -18809.2446 EKtot = 4465.9004 EPtot = -23275.1450 BOND = 49.5209 ANGLE = 146.8454 DIHED = 108.5743 1-4 NB = 38.3802 1-4 EEL = 579.2463 VDWAALS = 3453.0196 EELEC = -27650.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7960000 TIME(PS) = 46920.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -18786.9780 EKtot = 4462.5981 EPtot = -23249.5762 BOND = 34.1608 ANGLE = 153.8601 DIHED = 108.5402 1-4 NB = 40.7454 1-4 EEL = 554.5970 VDWAALS = 3153.6236 EELEC = -27295.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7970000 TIME(PS) = 46940.000 TEMP(K) = 299.40 PRESS = 0.0 Etot = -18651.4500 EKtot = 4441.4399 EPtot = -23092.8900 BOND = 44.4916 ANGLE = 144.5163 DIHED = 103.2906 1-4 NB = 38.9830 1-4 EEL = 579.2521 VDWAALS = 3322.5667 EELEC = -27325.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7980000 TIME(PS) = 46960.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -18794.4880 EKtot = 4462.6030 EPtot = -23257.0910 BOND = 41.7428 ANGLE = 130.8547 DIHED = 113.2335 1-4 NB = 35.2446 1-4 EEL = 585.4145 VDWAALS = 3342.7369 EELEC = -27506.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 7990000 TIME(PS) = 46980.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -18767.9239 EKtot = 4451.9985 EPtot = -23219.9225 BOND = 42.8782 ANGLE = 157.7874 DIHED = 119.0334 1-4 NB = 31.4797 1-4 EEL = 529.0433 VDWAALS = 3305.9175 EELEC = -27406.0620 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 8000000 TIME(PS) = 47000.000 TEMP(K) = 304.59 PRESS = 0.0 Etot = -18661.0605 EKtot = 4518.4478 EPtot = -23179.5083 BOND = 46.8995 ANGLE = 149.6890 DIHED = 113.6523 1-4 NB = 32.4303 1-4 EEL = 499.5953 VDWAALS = 3231.1788 EELEC = -27252.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 8010000 TIME(PS) = 47020.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -18887.1634 EKtot = 4464.9629 EPtot = -23352.1263 BOND = 49.9275 ANGLE = 141.3699 DIHED = 110.3982 1-4 NB = 31.9141 1-4 EEL = 501.9819 VDWAALS = 3286.4034 EELEC = -27474.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 8020000 TIME(PS) = 47040.000 TEMP(K) = 307.39 PRESS = 0.0 Etot = -18815.1791 EKtot = 4559.9263 EPtot = -23375.1053 BOND = 47.7007 ANGLE = 144.0873 DIHED = 106.1264 1-4 NB = 32.5589 1-4 EEL = 502.4616 VDWAALS = 3263.4645 EELEC = -27471.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8030000 TIME(PS) = 47060.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -18808.5687 EKtot = 4463.2930 EPtot = -23271.8617 BOND = 38.9802 ANGLE = 139.7709 DIHED = 114.6251 1-4 NB = 34.6750 1-4 EEL = 501.5360 VDWAALS = 3296.4846 EELEC = -27397.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8040000 TIME(PS) = 47080.000 TEMP(K) = 297.96 PRESS = 0.0 Etot = -18946.7284 EKtot = 4420.0601 EPtot = -23366.7885 BOND = 38.0862 ANGLE = 159.8573 DIHED = 120.7510 1-4 NB = 36.2908 1-4 EEL = 499.3830 VDWAALS = 3383.3057 EELEC = -27604.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8050000 TIME(PS) = 47100.000 TEMP(K) = 297.29 PRESS = 0.0 Etot = -18899.5446 EKtot = 4410.0889 EPtot = -23309.6335 BOND = 36.2370 ANGLE = 146.8296 DIHED = 105.7982 1-4 NB = 31.1504 1-4 EEL = 494.7868 VDWAALS = 3380.1385 EELEC = -27504.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8060000 TIME(PS) = 47120.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -18678.8883 EKtot = 4493.4897 EPtot = -23172.3780 BOND = 45.3313 ANGLE = 161.4645 DIHED = 118.2305 1-4 NB = 34.2122 1-4 EEL = 494.8687 VDWAALS = 3293.6558 EELEC = -27320.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8070000 TIME(PS) = 47140.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -18845.1011 EKtot = 4491.3823 EPtot = -23336.4834 BOND = 45.6562 ANGLE = 145.7876 DIHED = 98.7566 1-4 NB = 37.5541 1-4 EEL = 585.2368 VDWAALS = 3277.8978 EELEC = -27527.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8080000 TIME(PS) = 47160.000 TEMP(K) = 297.76 PRESS = 0.0 Etot = -18782.0658 EKtot = 4417.1030 EPtot = -23199.1688 BOND = 32.9872 ANGLE = 147.7494 DIHED = 109.4070 1-4 NB = 40.3429 1-4 EEL = 581.9144 VDWAALS = 3143.2020 EELEC = -27254.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8090000 TIME(PS) = 47180.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -18834.0429 EKtot = 4465.4375 EPtot = -23299.4804 BOND = 39.1114 ANGLE = 153.6566 DIHED = 115.9662 1-4 NB = 37.3850 1-4 EEL = 550.0347 VDWAALS = 3178.0680 EELEC = -27373.7022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8100000 TIME(PS) = 47200.000 TEMP(K) = 304.88 PRESS = 0.0 Etot = -18684.4961 EKtot = 4522.7598 EPtot = -23207.2559 BOND = 37.1031 ANGLE = 156.6618 DIHED = 114.5368 1-4 NB = 40.7449 1-4 EEL = 551.8298 VDWAALS = 3388.2571 EELEC = -27496.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8110000 TIME(PS) = 47220.000 TEMP(K) = 297.33 PRESS = 0.0 Etot = -18777.0353 EKtot = 4410.7778 EPtot = -23187.8131 BOND = 51.6774 ANGLE = 148.1433 DIHED = 113.6636 1-4 NB = 37.5343 1-4 EEL = 527.5512 VDWAALS = 3147.7919 EELEC = -27214.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8120000 TIME(PS) = 47240.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -18742.3891 EKtot = 4483.8589 EPtot = -23226.2480 BOND = 35.8461 ANGLE = 161.4292 DIHED = 109.4616 1-4 NB = 32.2150 1-4 EEL = 544.1035 VDWAALS = 3231.1134 EELEC = -27340.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8130000 TIME(PS) = 47260.000 TEMP(K) = 297.08 PRESS = 0.0 Etot = -18879.4694 EKtot = 4406.9521 EPtot = -23286.4216 BOND = 43.8257 ANGLE = 146.4287 DIHED = 108.1261 1-4 NB = 32.6768 1-4 EEL = 550.1828 VDWAALS = 3299.4827 EELEC = -27467.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8140000 TIME(PS) = 47280.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -18736.4242 EKtot = 4457.5688 EPtot = -23193.9930 BOND = 49.8611 ANGLE = 141.7494 DIHED = 107.0230 1-4 NB = 31.0954 1-4 EEL = 534.1957 VDWAALS = 3244.7479 EELEC = -27302.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8150000 TIME(PS) = 47300.000 TEMP(K) = 305.14 PRESS = 0.0 Etot = -18729.4762 EKtot = 4526.5181 EPtot = -23255.9943 BOND = 45.6993 ANGLE = 174.1932 DIHED = 104.5272 1-4 NB = 32.8997 1-4 EEL = 523.4853 VDWAALS = 3302.6311 EELEC = -27439.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8160000 TIME(PS) = 47320.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -18758.1400 EKtot = 4493.2837 EPtot = -23251.4237 BOND = 54.2956 ANGLE = 170.0395 DIHED = 106.4644 1-4 NB = 34.1493 1-4 EEL = 549.6440 VDWAALS = 3254.5620 EELEC = -27420.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8170000 TIME(PS) = 47340.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -18854.6378 EKtot = 4453.9683 EPtot = -23308.6060 BOND = 48.9337 ANGLE = 162.4175 DIHED = 112.3615 1-4 NB = 30.6717 1-4 EEL = 581.5206 VDWAALS = 3360.3318 EELEC = -27604.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 8180000 TIME(PS) = 47360.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -18755.2166 EKtot = 4509.4351 EPtot = -23264.6516 BOND = 39.5432 ANGLE = 143.0647 DIHED = 111.0868 1-4 NB = 34.3526 1-4 EEL = 589.3861 VDWAALS = 3274.4751 EELEC = -27456.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8190000 TIME(PS) = 47380.000 TEMP(K) = 305.33 PRESS = 0.0 Etot = -18714.9878 EKtot = 4529.3394 EPtot = -23244.3271 BOND = 37.1832 ANGLE = 169.8427 DIHED = 105.7013 1-4 NB = 38.2236 1-4 EEL = 494.0969 VDWAALS = 3324.0432 EELEC = -27413.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8200000 TIME(PS) = 47400.000 TEMP(K) = 298.48 PRESS = 0.0 Etot = -18695.4760 EKtot = 4427.8320 EPtot = -23123.3080 BOND = 52.4991 ANGLE = 166.2962 DIHED = 106.3361 1-4 NB = 31.5152 1-4 EEL = 518.7662 VDWAALS = 3349.9114 EELEC = -27348.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8210000 TIME(PS) = 47420.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -18729.9006 EKtot = 4498.8096 EPtot = -23228.7101 BOND = 59.7800 ANGLE = 144.9763 DIHED = 109.7872 1-4 NB = 34.2124 1-4 EEL = 485.6198 VDWAALS = 3137.9779 EELEC = -27201.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8220000 TIME(PS) = 47440.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -18849.4701 EKtot = 4452.2568 EPtot = -23301.7270 BOND = 44.8328 ANGLE = 146.5005 DIHED = 107.8637 1-4 NB = 38.1353 1-4 EEL = 497.7666 VDWAALS = 3382.0331 EELEC = -27518.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8230000 TIME(PS) = 47460.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -18748.5452 EKtot = 4456.1860 EPtot = -23204.7312 BOND = 48.5922 ANGLE = 174.3328 DIHED = 112.6451 1-4 NB = 35.5168 1-4 EEL = 526.0166 VDWAALS = 3300.3209 EELEC = -27402.1556 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 8240000 TIME(PS) = 47480.000 TEMP(K) = 296.93 PRESS = 0.0 Etot = -18908.5096 EKtot = 4404.7656 EPtot = -23313.2753 BOND = 44.7899 ANGLE = 160.5356 DIHED = 115.7142 1-4 NB = 34.3372 1-4 EEL = 429.5523 VDWAALS = 3299.4678 EELEC = -27397.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8250000 TIME(PS) = 47500.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = -18849.6895 EKtot = 4431.8306 EPtot = -23281.5201 BOND = 43.2120 ANGLE = 164.4220 DIHED = 121.9129 1-4 NB = 34.8444 1-4 EEL = 541.3512 VDWAALS = 3267.8979 EELEC = -27455.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8260000 TIME(PS) = 47520.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -18690.4941 EKtot = 4466.5527 EPtot = -23157.0468 BOND = 44.9478 ANGLE = 145.3400 DIHED = 120.5681 1-4 NB = 38.5510 1-4 EEL = 553.4764 VDWAALS = 3358.2753 EELEC = -27418.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 8270000 TIME(PS) = 47540.000 TEMP(K) = 295.03 PRESS = 0.0 Etot = -19009.3767 EKtot = 4376.6343 EPtot = -23386.0110 BOND = 50.5966 ANGLE = 143.1063 DIHED = 108.9744 1-4 NB = 34.8962 1-4 EEL = 548.9946 VDWAALS = 3349.3072 EELEC = -27621.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8280000 TIME(PS) = 47560.000 TEMP(K) = 306.68 PRESS = 0.0 Etot = -18631.0350 EKtot = 4549.3569 EPtot = -23180.3919 BOND = 41.2100 ANGLE = 151.0282 DIHED = 114.6294 1-4 NB = 33.0980 1-4 EEL = 540.8477 VDWAALS = 3290.0833 EELEC = -27351.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8290000 TIME(PS) = 47580.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -18705.4214 EKtot = 4512.7573 EPtot = -23218.1787 BOND = 41.7778 ANGLE = 155.3693 DIHED = 107.5217 1-4 NB = 33.8084 1-4 EEL = 578.5289 VDWAALS = 3245.5773 EELEC = -27380.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8300000 TIME(PS) = 47600.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -18717.0623 EKtot = 4491.3979 EPtot = -23208.4603 BOND = 37.7289 ANGLE = 149.9951 DIHED = 109.6722 1-4 NB = 35.6879 1-4 EEL = 546.2763 VDWAALS = 3324.7602 EELEC = -27412.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8310000 TIME(PS) = 47620.000 TEMP(K) = 299.15 PRESS = 0.0 Etot = -18694.2310 EKtot = 4437.7144 EPtot = -23131.9454 BOND = 45.2376 ANGLE = 170.2329 DIHED = 119.7138 1-4 NB = 30.2438 1-4 EEL = 575.5253 VDWAALS = 3133.3003 EELEC = -27206.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8320000 TIME(PS) = 47640.000 TEMP(K) = 298.98 PRESS = 0.0 Etot = -18885.4358 EKtot = 4435.2090 EPtot = -23320.6447 BOND = 53.8648 ANGLE = 168.5819 DIHED = 111.3064 1-4 NB = 30.8593 1-4 EEL = 483.5109 VDWAALS = 3366.6396 EELEC = -27535.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8330000 TIME(PS) = 47660.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -18904.8285 EKtot = 4473.2861 EPtot = -23378.1146 BOND = 44.6505 ANGLE = 157.5485 DIHED = 117.0833 1-4 NB = 37.7823 1-4 EEL = 547.1939 VDWAALS = 3340.3610 EELEC = -27622.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8340000 TIME(PS) = 47680.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -18857.9625 EKtot = 4452.1709 EPtot = -23310.1334 BOND = 47.2464 ANGLE = 153.3062 DIHED = 111.8931 1-4 NB = 33.2793 1-4 EEL = 487.1387 VDWAALS = 3251.2224 EELEC = -27394.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8350000 TIME(PS) = 47700.000 TEMP(K) = 295.68 PRESS = 0.0 Etot = -18880.3161 EKtot = 4386.2788 EPtot = -23266.5949 BOND = 45.0600 ANGLE = 144.1516 DIHED = 104.1566 1-4 NB = 41.0347 1-4 EEL = 541.7542 VDWAALS = 3279.0865 EELEC = -27421.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8360000 TIME(PS) = 47720.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -18684.5597 EKtot = 4498.1421 EPtot = -23182.7018 BOND = 41.0725 ANGLE = 149.2394 DIHED = 111.3996 1-4 NB = 37.0747 1-4 EEL = 575.9759 VDWAALS = 3264.9415 EELEC = -27362.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8370000 TIME(PS) = 47740.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -18760.0076 EKtot = 4493.6445 EPtot = -23253.6521 BOND = 51.3837 ANGLE = 159.3177 DIHED = 117.4237 1-4 NB = 34.6803 1-4 EEL = 573.6143 VDWAALS = 3229.4671 EELEC = -27419.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8380000 TIME(PS) = 47760.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -18681.5580 EKtot = 4476.6836 EPtot = -23158.2416 BOND = 48.8333 ANGLE = 152.8191 DIHED = 111.4264 1-4 NB = 33.9307 1-4 EEL = 529.6504 VDWAALS = 3300.9916 EELEC = -27335.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8390000 TIME(PS) = 47780.000 TEMP(K) = 304.29 PRESS = 0.0 Etot = -18654.8867 EKtot = 4513.9194 EPtot = -23168.8061 BOND = 44.4124 ANGLE = 156.7024 DIHED = 114.2730 1-4 NB = 33.2479 1-4 EEL = 547.5846 VDWAALS = 3372.6524 EELEC = -27437.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8400000 TIME(PS) = 47800.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = -18818.2780 EKtot = 4428.5898 EPtot = -23246.8678 BOND = 48.7737 ANGLE = 148.3306 DIHED = 105.1138 1-4 NB = 35.9917 1-4 EEL = 587.1831 VDWAALS = 3508.9380 EELEC = -27681.1988 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8410000 TIME(PS) = 47820.000 TEMP(K) = 304.67 PRESS = 0.0 Etot = -18740.7692 EKtot = 4519.5874 EPtot = -23260.3566 BOND = 60.1782 ANGLE = 132.0843 DIHED = 120.4084 1-4 NB = 40.2175 1-4 EEL = 442.7724 VDWAALS = 3289.7823 EELEC = -27345.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8420000 TIME(PS) = 47840.000 TEMP(K) = 296.22 PRESS = 0.0 Etot = -18959.2114 EKtot = 4394.2710 EPtot = -23353.4824 BOND = 37.1302 ANGLE = 139.6193 DIHED = 119.2328 1-4 NB = 34.8898 1-4 EEL = 551.4249 VDWAALS = 3317.8791 EELEC = -27553.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8430000 TIME(PS) = 47860.000 TEMP(K) = 295.98 PRESS = 0.0 Etot = -18850.1291 EKtot = 4390.6201 EPtot = -23240.7492 BOND = 52.1836 ANGLE = 151.3607 DIHED = 115.4335 1-4 NB = 33.1401 1-4 EEL = 537.5572 VDWAALS = 3347.9682 EELEC = -27478.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8440000 TIME(PS) = 47880.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -18779.8363 EKtot = 4473.8701 EPtot = -23253.7065 BOND = 36.4304 ANGLE = 137.4644 DIHED = 108.2502 1-4 NB = 39.2644 1-4 EEL = 581.3075 VDWAALS = 3271.9757 EELEC = -27428.3991 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8450000 TIME(PS) = 47900.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -18687.4344 EKtot = 4493.9229 EPtot = -23181.3573 BOND = 45.2645 ANGLE = 171.4438 DIHED = 103.4044 1-4 NB = 40.0116 1-4 EEL = 494.4820 VDWAALS = 3244.3529 EELEC = -27280.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8460000 TIME(PS) = 47920.000 TEMP(K) = 297.62 PRESS = 0.0 Etot = -18837.5897 EKtot = 4414.9546 EPtot = -23252.5442 BOND = 45.9242 ANGLE = 141.7815 DIHED = 116.1808 1-4 NB = 39.2649 1-4 EEL = 490.7900 VDWAALS = 3260.4072 EELEC = -27346.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8470000 TIME(PS) = 47940.000 TEMP(K) = 307.50 PRESS = 0.0 Etot = -18653.6267 EKtot = 4561.5942 EPtot = -23215.2210 BOND = 43.1786 ANGLE = 137.2276 DIHED = 109.7507 1-4 NB = 36.6179 1-4 EEL = 532.3408 VDWAALS = 3346.9539 EELEC = -27421.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8480000 TIME(PS) = 47960.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -18685.8486 EKtot = 4445.8975 EPtot = -23131.7460 BOND = 41.5208 ANGLE = 149.6793 DIHED = 118.2168 1-4 NB = 45.0383 1-4 EEL = 530.0750 VDWAALS = 3357.3425 EELEC = -27373.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8490000 TIME(PS) = 47980.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -18765.7680 EKtot = 4498.4189 EPtot = -23264.1869 BOND = 42.2296 ANGLE = 138.0018 DIHED = 108.0731 1-4 NB = 38.5153 1-4 EEL = 535.6281 VDWAALS = 3190.3864 EELEC = -27317.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8500000 TIME(PS) = 48000.000 TEMP(K) = 299.40 PRESS = 0.0 Etot = -18837.5150 EKtot = 4441.4009 EPtot = -23278.9159 BOND = 48.2828 ANGLE = 147.9832 DIHED = 120.0320 1-4 NB = 40.2988 1-4 EEL = 577.6961 VDWAALS = 3237.0743 EELEC = -27450.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8510000 TIME(PS) = 48020.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -18716.5999 EKtot = 4512.5000 EPtot = -23229.0999 BOND = 42.4601 ANGLE = 152.5251 DIHED = 109.0763 1-4 NB = 33.3153 1-4 EEL = 576.1996 VDWAALS = 3347.5124 EELEC = -27490.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8520000 TIME(PS) = 48040.000 TEMP(K) = 298.82 PRESS = 0.0 Etot = -18824.8415 EKtot = 4432.8496 EPtot = -23257.6911 BOND = 48.1531 ANGLE = 145.1012 DIHED = 104.8479 1-4 NB = 33.4141 1-4 EEL = 577.4417 VDWAALS = 3304.7368 EELEC = -27471.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8530000 TIME(PS) = 48060.000 TEMP(K) = 304.89 PRESS = 0.0 Etot = -18723.9407 EKtot = 4522.8774 EPtot = -23246.8181 BOND = 50.6431 ANGLE = 153.2727 DIHED = 99.5788 1-4 NB = 37.2721 1-4 EEL = 510.1513 VDWAALS = 3259.2944 EELEC = -27357.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8540000 TIME(PS) = 48080.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = -18789.1425 EKtot = 4431.8042 EPtot = -23220.9467 BOND = 40.5429 ANGLE = 161.4008 DIHED = 112.2841 1-4 NB = 34.3122 1-4 EEL = 583.7033 VDWAALS = 3268.1936 EELEC = -27421.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8550000 TIME(PS) = 48100.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -18697.5532 EKtot = 4502.7310 EPtot = -23200.2842 BOND = 49.0525 ANGLE = 146.9504 DIHED = 120.1434 1-4 NB = 34.7105 1-4 EEL = 489.1020 VDWAALS = 3171.9871 EELEC = -27212.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8560000 TIME(PS) = 48120.000 TEMP(K) = 295.30 PRESS = 0.0 Etot = -18766.2821 EKtot = 4380.6245 EPtot = -23146.9066 BOND = 52.2987 ANGLE = 161.5832 DIHED = 104.8021 1-4 NB = 32.8327 1-4 EEL = 565.4270 VDWAALS = 3424.0287 EELEC = -27487.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8570000 TIME(PS) = 48140.000 TEMP(K) = 296.80 PRESS = 0.0 Etot = -18888.5825 EKtot = 4402.8262 EPtot = -23291.4087 BOND = 42.6933 ANGLE = 151.7223 DIHED = 107.9307 1-4 NB = 35.1463 1-4 EEL = 582.6662 VDWAALS = 3364.2467 EELEC = -27575.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8580000 TIME(PS) = 48160.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -18769.7133 EKtot = 4491.5264 EPtot = -23261.2397 BOND = 43.8746 ANGLE = 142.1155 DIHED = 113.8794 1-4 NB = 36.3830 1-4 EEL = 547.9108 VDWAALS = 3190.6420 EELEC = -27336.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8590000 TIME(PS) = 48180.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -18773.2462 EKtot = 4453.3110 EPtot = -23226.5572 BOND = 50.7598 ANGLE = 145.4937 DIHED = 118.0999 1-4 NB = 38.9928 1-4 EEL = 553.9486 VDWAALS = 3230.7457 EELEC = -27364.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8600000 TIME(PS) = 48200.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -18891.8876 EKtot = 4483.0820 EPtot = -23374.9696 BOND = 44.5681 ANGLE = 140.3801 DIHED = 108.0786 1-4 NB = 35.2889 1-4 EEL = 548.5883 VDWAALS = 3355.4827 EELEC = -27607.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8610000 TIME(PS) = 48220.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -18762.6467 EKtot = 4449.1797 EPtot = -23211.8264 BOND = 39.7464 ANGLE = 147.0961 DIHED = 111.0185 1-4 NB = 37.8770 1-4 EEL = 498.1911 VDWAALS = 3361.9612 EELEC = -27407.7167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8620000 TIME(PS) = 48240.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -18721.7427 EKtot = 4478.1436 EPtot = -23199.8863 BOND = 48.5366 ANGLE = 152.9180 DIHED = 112.5118 1-4 NB = 39.3543 1-4 EEL = 487.6804 VDWAALS = 3294.9732 EELEC = -27335.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8630000 TIME(PS) = 48260.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -18842.0640 EKtot = 4506.4834 EPtot = -23348.5474 BOND = 30.8685 ANGLE = 152.2941 DIHED = 109.9767 1-4 NB = 34.8359 1-4 EEL = 540.1838 VDWAALS = 3230.6497 EELEC = -27447.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8640000 TIME(PS) = 48280.000 TEMP(K) = 297.87 PRESS = 0.0 Etot = -18669.1010 EKtot = 4418.7402 EPtot = -23087.8413 BOND = 53.1255 ANGLE = 152.7128 DIHED = 113.3956 1-4 NB = 35.9985 1-4 EEL = 551.1054 VDWAALS = 3108.1446 EELEC = -27102.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8650000 TIME(PS) = 48300.000 TEMP(K) = 305.16 PRESS = 0.0 Etot = -18679.4021 EKtot = 4526.8452 EPtot = -23206.2473 BOND = 39.8143 ANGLE = 160.7502 DIHED = 110.8544 1-4 NB = 37.4368 1-4 EEL = 505.4599 VDWAALS = 3105.2190 EELEC = -27165.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8660000 TIME(PS) = 48320.000 TEMP(K) = 294.17 PRESS = 0.0 Etot = -18793.9486 EKtot = 4363.8076 EPtot = -23157.7562 BOND = 41.5742 ANGLE = 147.2399 DIHED = 112.4225 1-4 NB = 36.4527 1-4 EEL = 585.5442 VDWAALS = 3292.2826 EELEC = -27373.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8670000 TIME(PS) = 48340.000 TEMP(K) = 298.46 PRESS = 0.0 Etot = -18830.1564 EKtot = 4427.5200 EPtot = -23257.6764 BOND = 46.9402 ANGLE = 151.2275 DIHED = 118.9269 1-4 NB = 37.3011 1-4 EEL = 540.5107 VDWAALS = 3352.4406 EELEC = -27505.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8680000 TIME(PS) = 48360.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -18925.5671 EKtot = 4454.8862 EPtot = -23380.4533 BOND = 42.9418 ANGLE = 143.2211 DIHED = 114.3133 1-4 NB = 38.8750 1-4 EEL = 555.2327 VDWAALS = 3279.6230 EELEC = -27554.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8690000 TIME(PS) = 48380.000 TEMP(K) = 295.76 PRESS = 0.0 Etot = -18937.8771 EKtot = 4387.4194 EPtot = -23325.2965 BOND = 46.6789 ANGLE = 142.8527 DIHED = 104.3031 1-4 NB = 38.6365 1-4 EEL = 538.0307 VDWAALS = 3387.4179 EELEC = -27583.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8700000 TIME(PS) = 48400.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -18719.1695 EKtot = 4458.0127 EPtot = -23177.1822 BOND = 39.6720 ANGLE = 149.3927 DIHED = 109.1578 1-4 NB = 34.4595 1-4 EEL = 579.6588 VDWAALS = 3286.2884 EELEC = -27375.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8710000 TIME(PS) = 48420.000 TEMP(K) = 298.95 PRESS = 0.0 Etot = -18734.8215 EKtot = 4434.7725 EPtot = -23169.5940 BOND = 39.2197 ANGLE = 161.4057 DIHED = 107.9250 1-4 NB = 37.5764 1-4 EEL = 532.6237 VDWAALS = 3253.8567 EELEC = -27302.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8720000 TIME(PS) = 48440.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -18810.8075 EKtot = 4445.6094 EPtot = -23256.4168 BOND = 43.1726 ANGLE = 147.7123 DIHED = 108.4588 1-4 NB = 36.3285 1-4 EEL = 485.8961 VDWAALS = 3191.9569 EELEC = -27269.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8730000 TIME(PS) = 48460.000 TEMP(K) = 307.87 PRESS = 0.0 Etot = -18785.1971 EKtot = 4566.9907 EPtot = -23352.1879 BOND = 37.3104 ANGLE = 148.2813 DIHED = 116.2698 1-4 NB = 37.5090 1-4 EEL = 501.0744 VDWAALS = 3178.4496 EELEC = -27371.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8740000 TIME(PS) = 48480.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -18889.6212 EKtot = 4479.9819 EPtot = -23369.6031 BOND = 42.1923 ANGLE = 153.7702 DIHED = 108.4931 1-4 NB = 32.2903 1-4 EEL = 546.9708 VDWAALS = 3360.3640 EELEC = -27613.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8750000 TIME(PS) = 48500.000 TEMP(K) = 296.71 PRESS = 0.0 Etot = -18885.4173 EKtot = 4401.5645 EPtot = -23286.9818 BOND = 49.7926 ANGLE = 168.9830 DIHED = 124.6365 1-4 NB = 33.2745 1-4 EEL = 482.6403 VDWAALS = 3335.3644 EELEC = -27481.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 8760000 TIME(PS) = 48520.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -18806.7271 EKtot = 4458.0786 EPtot = -23264.8057 BOND = 43.3522 ANGLE = 152.0749 DIHED = 112.0288 1-4 NB = 37.1805 1-4 EEL = 591.6215 VDWAALS = 3405.9809 EELEC = -27607.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 8770000 TIME(PS) = 48540.000 TEMP(K) = 294.34 PRESS = 0.0 Etot = -18711.9909 EKtot = 4366.3662 EPtot = -23078.3571 BOND = 49.0192 ANGLE = 153.3468 DIHED = 107.5198 1-4 NB = 34.1123 1-4 EEL = 577.4102 VDWAALS = 3191.3643 EELEC = -27191.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8780000 TIME(PS) = 48560.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -18632.0238 EKtot = 4445.5415 EPtot = -23077.5653 BOND = 42.9620 ANGLE = 151.2215 DIHED = 111.6046 1-4 NB = 38.1041 1-4 EEL = 586.6033 VDWAALS = 3256.6815 EELEC = -27264.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8790000 TIME(PS) = 48580.000 TEMP(K) = 299.08 PRESS = 0.0 Etot = -18842.1075 EKtot = 4436.7148 EPtot = -23278.8224 BOND = 47.5428 ANGLE = 150.7355 DIHED = 118.9721 1-4 NB = 37.5345 1-4 EEL = 590.9156 VDWAALS = 3146.1303 EELEC = -27370.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 8800000 TIME(PS) = 48600.000 TEMP(K) = 298.04 PRESS = 0.0 Etot = -18796.8621 EKtot = 4421.2222 EPtot = -23218.0843 BOND = 44.4559 ANGLE = 150.9540 DIHED = 112.6574 1-4 NB = 39.2890 1-4 EEL = 554.5175 VDWAALS = 3144.5820 EELEC = -27264.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8810000 TIME(PS) = 48620.000 TEMP(K) = 304.94 PRESS = 0.0 Etot = -18669.6057 EKtot = 4523.5239 EPtot = -23193.1297 BOND = 41.6640 ANGLE = 146.3396 DIHED = 109.8106 1-4 NB = 33.2417 1-4 EEL = 581.9454 VDWAALS = 3237.3500 EELEC = -27343.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8820000 TIME(PS) = 48640.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -18581.6057 EKtot = 4470.9326 EPtot = -23052.5383 BOND = 51.7366 ANGLE = 139.0300 DIHED = 109.7362 1-4 NB = 40.4763 1-4 EEL = 456.9843 VDWAALS = 3376.7447 EELEC = -27227.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8830000 TIME(PS) = 48660.000 TEMP(K) = 296.90 PRESS = 0.0 Etot = -18858.6097 EKtot = 4404.3647 EPtot = -23262.9745 BOND = 44.0174 ANGLE = 146.1434 DIHED = 113.1096 1-4 NB = 34.7183 1-4 EEL = 545.4464 VDWAALS = 3170.8100 EELEC = -27317.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8840000 TIME(PS) = 48680.000 TEMP(K) = 307.88 PRESS = 0.0 Etot = -18678.0147 EKtot = 4567.2031 EPtot = -23245.2178 BOND = 46.5528 ANGLE = 154.5928 DIHED = 110.2053 1-4 NB = 36.7225 1-4 EEL = 553.2683 VDWAALS = 3420.0757 EELEC = -27566.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8850000 TIME(PS) = 48700.000 TEMP(K) = 296.10 PRESS = 0.0 Etot = -18802.6006 EKtot = 4392.4614 EPtot = -23195.0621 BOND = 36.4221 ANGLE = 153.6604 DIHED = 114.9475 1-4 NB = 35.1429 1-4 EEL = 525.6113 VDWAALS = 3210.8323 EELEC = -27271.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8860000 TIME(PS) = 48720.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -18773.2133 EKtot = 4484.3394 EPtot = -23257.5527 BOND = 61.2816 ANGLE = 131.3907 DIHED = 108.1888 1-4 NB = 32.8670 1-4 EEL = 547.0342 VDWAALS = 3082.4990 EELEC = -27220.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8870000 TIME(PS) = 48740.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -18780.1507 EKtot = 4461.0249 EPtot = -23241.1756 BOND = 40.9076 ANGLE = 149.5453 DIHED = 110.2851 1-4 NB = 36.9666 1-4 EEL = 553.4203 VDWAALS = 3193.8846 EELEC = -27326.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8880000 TIME(PS) = 48760.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -18865.0642 EKtot = 4456.5610 EPtot = -23321.6252 BOND = 44.6141 ANGLE = 161.9628 DIHED = 114.4879 1-4 NB = 37.3626 1-4 EEL = 480.4445 VDWAALS = 3205.2996 EELEC = -27365.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8890000 TIME(PS) = 48780.000 TEMP(K) = 294.45 PRESS = 0.0 Etot = -18991.2377 EKtot = 4368.0391 EPtot = -23359.2767 BOND = 37.1264 ANGLE = 160.7889 DIHED = 107.0541 1-4 NB = 37.2701 1-4 EEL = 491.5810 VDWAALS = 3404.9463 EELEC = -27598.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8900000 TIME(PS) = 48800.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -18756.7580 EKtot = 4482.0581 EPtot = -23238.8161 BOND = 42.5753 ANGLE = 151.3585 DIHED = 113.0350 1-4 NB = 41.5862 1-4 EEL = 548.6470 VDWAALS = 3198.5882 EELEC = -27334.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8910000 TIME(PS) = 48820.000 TEMP(K) = 307.34 PRESS = 0.0 Etot = -18731.3452 EKtot = 4559.1558 EPtot = -23290.5009 BOND = 47.1914 ANGLE = 144.9143 DIHED = 108.5192 1-4 NB = 36.0460 1-4 EEL = 496.6127 VDWAALS = 3328.1568 EELEC = -27451.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8920000 TIME(PS) = 48840.000 TEMP(K) = 307.97 PRESS = 0.0 Etot = -18577.0645 EKtot = 4568.4995 EPtot = -23145.5640 BOND = 40.7885 ANGLE = 170.4710 DIHED = 100.5757 1-4 NB = 36.0796 1-4 EEL = 489.2827 VDWAALS = 3248.0650 EELEC = -27230.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8930000 TIME(PS) = 48860.000 TEMP(K) = 298.42 PRESS = 0.0 Etot = -18818.6522 EKtot = 4426.8799 EPtot = -23245.5321 BOND = 55.0368 ANGLE = 154.5218 DIHED = 113.1559 1-4 NB = 37.5162 1-4 EEL = 446.6749 VDWAALS = 3268.6672 EELEC = -27321.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8940000 TIME(PS) = 48880.000 TEMP(K) = 305.57 PRESS = 0.0 Etot = -18750.8911 EKtot = 4532.9277 EPtot = -23283.8188 BOND = 39.2918 ANGLE = 158.7690 DIHED = 116.6449 1-4 NB = 34.7369 1-4 EEL = 480.7703 VDWAALS = 3361.5401 EELEC = -27475.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8950000 TIME(PS) = 48900.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -18794.5964 EKtot = 4490.6792 EPtot = -23285.2756 BOND = 53.0386 ANGLE = 142.9343 DIHED = 115.8363 1-4 NB = 34.2796 1-4 EEL = 543.5337 VDWAALS = 3243.0409 EELEC = -27417.9388 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8960000 TIME(PS) = 48920.000 TEMP(K) = 306.65 PRESS = 0.0 Etot = -18665.7658 EKtot = 4548.9663 EPtot = -23214.7321 BOND = 44.9360 ANGLE = 161.7248 DIHED = 109.6262 1-4 NB = 32.4696 1-4 EEL = 585.5643 VDWAALS = 3204.2245 EELEC = -27353.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8970000 TIME(PS) = 48940.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -18801.7826 EKtot = 4457.8257 EPtot = -23259.6083 BOND = 44.9097 ANGLE = 157.5478 DIHED = 112.3164 1-4 NB = 38.8040 1-4 EEL = 557.4539 VDWAALS = 3219.0628 EELEC = -27389.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8980000 TIME(PS) = 48960.000 TEMP(K) = 306.38 PRESS = 0.0 Etot = -18707.5026 EKtot = 4544.9995 EPtot = -23252.5021 BOND = 33.8327 ANGLE = 159.4983 DIHED = 112.6059 1-4 NB = 34.3103 1-4 EEL = 504.9161 VDWAALS = 3371.9624 EELEC = -27469.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8990000 TIME(PS) = 48980.000 TEMP(K) = 294.28 PRESS = 0.0 Etot = -18827.9689 EKtot = 4365.4985 EPtot = -23193.4674 BOND = 42.8008 ANGLE = 159.5137 DIHED = 116.6180 1-4 NB = 36.4161 1-4 EEL = 506.0596 VDWAALS = 3233.7587 EELEC = -27288.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9000000 TIME(PS) = 49000.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -18773.8386 EKtot = 4467.5181 EPtot = -23241.3566 BOND = 41.7569 ANGLE = 168.3286 DIHED = 110.3088 1-4 NB = 38.7659 1-4 EEL = 491.3321 VDWAALS = 3154.8533 EELEC = -27246.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9010000 TIME(PS) = 49020.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -18736.3797 EKtot = 4487.4482 EPtot = -23223.8279 BOND = 42.8576 ANGLE = 161.6626 DIHED = 110.0889 1-4 NB = 32.4483 1-4 EEL = 575.4347 VDWAALS = 3247.5670 EELEC = -27393.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9020000 TIME(PS) = 49040.000 TEMP(K) = 294.86 PRESS = 0.0 Etot = -18825.5614 EKtot = 4374.0591 EPtot = -23199.6205 BOND = 53.2284 ANGLE = 150.7637 DIHED = 114.4120 1-4 NB = 34.3362 1-4 EEL = 493.1757 VDWAALS = 3235.5031 EELEC = -27281.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9030000 TIME(PS) = 49060.000 TEMP(K) = 304.79 PRESS = 0.0 Etot = -18729.7741 EKtot = 4521.3511 EPtot = -23251.1252 BOND = 45.3810 ANGLE = 155.4758 DIHED = 107.0264 1-4 NB = 35.2546 1-4 EEL = 493.6616 VDWAALS = 3410.8385 EELEC = -27498.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9040000 TIME(PS) = 49080.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -18834.4421 EKtot = 4465.2061 EPtot = -23299.6482 BOND = 38.0091 ANGLE = 161.2341 DIHED = 109.1905 1-4 NB = 36.8422 1-4 EEL = 498.9672 VDWAALS = 3304.1570 EELEC = -27448.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9050000 TIME(PS) = 49100.000 TEMP(K) = 306.15 PRESS = 0.0 Etot = -18679.3224 EKtot = 4541.5840 EPtot = -23220.9064 BOND = 42.3845 ANGLE = 167.1570 DIHED = 104.2179 1-4 NB = 37.2387 1-4 EEL = 544.3793 VDWAALS = 3283.5031 EELEC = -27399.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9060000 TIME(PS) = 49120.000 TEMP(K) = 296.27 PRESS = 0.0 Etot = -18707.7556 EKtot = 4395.0332 EPtot = -23102.7888 BOND = 43.7411 ANGLE = 143.3463 DIHED = 112.1013 1-4 NB = 33.1246 1-4 EEL = 551.7258 VDWAALS = 3301.5280 EELEC = -27288.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9070000 TIME(PS) = 49140.000 TEMP(K) = 305.57 PRESS = 0.0 Etot = -18737.4863 EKtot = 4532.8691 EPtot = -23270.3554 BOND = 33.6438 ANGLE = 158.6824 DIHED = 121.8401 1-4 NB = 33.6051 1-4 EEL = 482.6116 VDWAALS = 3272.5503 EELEC = -27373.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9080000 TIME(PS) = 49160.000 TEMP(K) = 299.41 PRESS = 0.0 Etot = -18842.0349 EKtot = 4441.4941 EPtot = -23283.5291 BOND = 42.9655 ANGLE = 150.0166 DIHED = 109.7633 1-4 NB = 36.3620 1-4 EEL = 551.8477 VDWAALS = 3320.5871 EELEC = -27495.0712 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9090000 TIME(PS) = 49180.000 TEMP(K) = 299.12 PRESS = 0.0 Etot = -18659.8039 EKtot = 4437.3164 EPtot = -23097.1203 BOND = 48.8819 ANGLE = 147.1903 DIHED = 109.0153 1-4 NB = 38.2897 1-4 EEL = 481.8282 VDWAALS = 3155.1496 EELEC = -27077.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9100000 TIME(PS) = 49200.000 TEMP(K) = 293.48 PRESS = 0.0 Etot = -18864.7759 EKtot = 4353.6421 EPtot = -23218.4180 BOND = 42.7900 ANGLE = 158.0222 DIHED = 108.9371 1-4 NB = 36.6062 1-4 EEL = 548.5624 VDWAALS = 3240.0862 EELEC = -27353.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9110000 TIME(PS) = 49220.000 TEMP(K) = 298.19 PRESS = 0.0 Etot = -18787.7221 EKtot = 4423.4844 EPtot = -23211.2065 BOND = 35.4516 ANGLE = 145.9008 DIHED = 107.9143 1-4 NB = 41.6812 1-4 EEL = 496.4372 VDWAALS = 3313.4672 EELEC = -27352.0589 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9120000 TIME(PS) = 49240.000 TEMP(K) = 299.58 PRESS = 0.0 Etot = -18767.5301 EKtot = 4444.0376 EPtot = -23211.5677 BOND = 43.4509 ANGLE = 143.9614 DIHED = 109.4335 1-4 NB = 33.4374 1-4 EEL = 495.5035 VDWAALS = 3269.4342 EELEC = -27306.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9130000 TIME(PS) = 49260.000 TEMP(K) = 294.41 PRESS = 0.0 Etot = -18822.4933 EKtot = 4367.4009 EPtot = -23189.8942 BOND = 46.4186 ANGLE = 155.3751 DIHED = 109.8202 1-4 NB = 37.3411 1-4 EEL = 495.5240 VDWAALS = 3330.6862 EELEC = -27365.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9140000 TIME(PS) = 49280.000 TEMP(K) = 305.21 PRESS = 0.0 Etot = -18703.5143 EKtot = 4527.5962 EPtot = -23231.1105 BOND = 45.0165 ANGLE = 150.7820 DIHED = 115.0604 1-4 NB = 31.9160 1-4 EEL = 551.9137 VDWAALS = 3372.9778 EELEC = -27498.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9150000 TIME(PS) = 49300.000 TEMP(K) = 295.97 PRESS = 0.0 Etot = -18864.7694 EKtot = 4390.5703 EPtot = -23255.3397 BOND = 40.0661 ANGLE = 163.2606 DIHED = 106.1375 1-4 NB = 30.9209 1-4 EEL = 547.0476 VDWAALS = 3285.4402 EELEC = -27428.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9160000 TIME(PS) = 49320.000 TEMP(K) = 298.77 PRESS = 0.0 Etot = -18739.0312 EKtot = 4432.1284 EPtot = -23171.1597 BOND = 42.9703 ANGLE = 140.7135 DIHED = 114.3251 1-4 NB = 38.9832 1-4 EEL = 542.8326 VDWAALS = 3208.1857 EELEC = -27259.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9170000 TIME(PS) = 49340.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -18899.1021 EKtot = 4443.9985 EPtot = -23343.1006 BOND = 44.5009 ANGLE = 152.7204 DIHED = 108.4366 1-4 NB = 36.8990 1-4 EEL = 499.7564 VDWAALS = 3298.3740 EELEC = -27483.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9180000 TIME(PS) = 49360.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -18868.3373 EKtot = 4457.9800 EPtot = -23326.3173 BOND = 47.1362 ANGLE = 147.6156 DIHED = 103.3419 1-4 NB = 34.6068 1-4 EEL = 504.0957 VDWAALS = 3198.6804 EELEC = -27361.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9190000 TIME(PS) = 49380.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -18847.5476 EKtot = 4463.2246 EPtot = -23310.7723 BOND = 49.7710 ANGLE = 160.6279 DIHED = 109.7930 1-4 NB = 32.3619 1-4 EEL = 496.8703 VDWAALS = 3259.1694 EELEC = -27419.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9200000 TIME(PS) = 49400.000 TEMP(K) = 299.49 PRESS = 0.0 Etot = -18868.1905 EKtot = 4442.7808 EPtot = -23310.9712 BOND = 52.9549 ANGLE = 167.1114 DIHED = 127.4948 1-4 NB = 37.0484 1-4 EEL = 490.7158 VDWAALS = 3311.1444 EELEC = -27497.4409 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9210000 TIME(PS) = 49420.000 TEMP(K) = 298.09 PRESS = 0.0 Etot = -18791.8392 EKtot = 4421.9346 EPtot = -23213.7738 BOND = 47.5109 ANGLE = 139.8248 DIHED = 113.9790 1-4 NB = 37.2281 1-4 EEL = 495.2626 VDWAALS = 3073.0837 EELEC = -27120.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9220000 TIME(PS) = 49440.000 TEMP(K) = 298.13 PRESS = 0.0 Etot = -18822.7270 EKtot = 4422.6064 EPtot = -23245.3335 BOND = 40.2478 ANGLE = 152.8599 DIHED = 103.4763 1-4 NB = 35.4065 1-4 EEL = 502.9270 VDWAALS = 3326.4811 EELEC = -27406.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9230000 TIME(PS) = 49460.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -18739.3347 EKtot = 4498.5635 EPtot = -23237.8982 BOND = 39.6210 ANGLE = 155.0505 DIHED = 117.0937 1-4 NB = 38.8356 1-4 EEL = 550.2873 VDWAALS = 3396.2755 EELEC = -27535.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9240000 TIME(PS) = 49480.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -18732.6603 EKtot = 4473.2754 EPtot = -23205.9357 BOND = 36.7124 ANGLE = 159.4297 DIHED = 119.8682 1-4 NB = 37.0027 1-4 EEL = 536.9426 VDWAALS = 3332.2726 EELEC = -27428.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9250000 TIME(PS) = 49500.000 TEMP(K) = 296.70 PRESS = 0.0 Etot = -18870.7249 EKtot = 4401.3848 EPtot = -23272.1097 BOND = 38.8712 ANGLE = 150.7707 DIHED = 111.2778 1-4 NB = 38.0082 1-4 EEL = 582.8224 VDWAALS = 3266.6764 EELEC = -27460.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9260000 TIME(PS) = 49520.000 TEMP(K) = 298.05 PRESS = 0.0 Etot = -18852.9646 EKtot = 4421.4053 EPtot = -23274.3699 BOND = 51.9933 ANGLE = 150.8885 DIHED = 113.6893 1-4 NB = 36.0579 1-4 EEL = 547.9255 VDWAALS = 3289.6319 EELEC = -27464.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9270000 TIME(PS) = 49540.000 TEMP(K) = 304.99 PRESS = 0.0 Etot = -18797.4629 EKtot = 4524.2998 EPtot = -23321.7627 BOND = 51.1863 ANGLE = 147.7892 DIHED = 112.1779 1-4 NB = 32.7549 1-4 EEL = 553.8254 VDWAALS = 3248.4809 EELEC = -27467.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9280000 TIME(PS) = 49560.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -18702.4099 EKtot = 4470.1338 EPtot = -23172.5437 BOND = 51.2713 ANGLE = 159.8614 DIHED = 114.8637 1-4 NB = 34.0175 1-4 EEL = 550.2089 VDWAALS = 3284.7778 EELEC = -27367.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9290000 TIME(PS) = 49580.000 TEMP(K) = 305.11 PRESS = 0.0 Etot = -18708.3979 EKtot = 4526.1221 EPtot = -23234.5200 BOND = 49.2530 ANGLE = 152.3940 DIHED = 113.8827 1-4 NB = 32.0349 1-4 EEL = 493.8361 VDWAALS = 3192.6693 EELEC = -27268.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9300000 TIME(PS) = 49600.000 TEMP(K) = 295.32 PRESS = 0.0 Etot = -18875.4546 EKtot = 4380.8745 EPtot = -23256.3291 BOND = 47.4986 ANGLE = 158.2152 DIHED = 105.4877 1-4 NB = 38.8122 1-4 EEL = 495.3194 VDWAALS = 3256.1007 EELEC = -27357.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9310000 TIME(PS) = 49620.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -18725.2969 EKtot = 4481.9995 EPtot = -23207.2964 BOND = 47.2270 ANGLE = 160.8496 DIHED = 104.9424 1-4 NB = 36.9755 1-4 EEL = 546.3503 VDWAALS = 3375.3635 EELEC = -27479.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9320000 TIME(PS) = 49640.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -18693.9760 EKtot = 4471.4307 EPtot = -23165.4066 BOND = 42.0736 ANGLE = 138.6400 DIHED = 111.5942 1-4 NB = 35.1597 1-4 EEL = 544.9054 VDWAALS = 3263.0738 EELEC = -27300.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9330000 TIME(PS) = 49660.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -18929.5829 EKtot = 4441.0908 EPtot = -23370.6737 BOND = 34.9696 ANGLE = 165.8590 DIHED = 109.4106 1-4 NB = 33.9140 1-4 EEL = 540.9941 VDWAALS = 3409.8328 EELEC = -27665.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 9340000 TIME(PS) = 49680.000 TEMP(K) = 305.80 PRESS = 0.0 Etot = -18764.3489 EKtot = 4536.3906 EPtot = -23300.7395 BOND = 49.0571 ANGLE = 162.4561 DIHED = 103.1744 1-4 NB = 34.9931 1-4 EEL = 480.8417 VDWAALS = 3196.8456 EELEC = -27328.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9350000 TIME(PS) = 49700.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -18677.4272 EKtot = 4495.7266 EPtot = -23173.1538 BOND = 47.9086 ANGLE = 157.3951 DIHED = 112.7112 1-4 NB = 34.4682 1-4 EEL = 530.0877 VDWAALS = 3336.8631 EELEC = -27392.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9360000 TIME(PS) = 49720.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -18826.3812 EKtot = 4464.3193 EPtot = -23290.7005 BOND = 48.4960 ANGLE = 147.5016 DIHED = 111.0746 1-4 NB = 34.2377 1-4 EEL = 527.3798 VDWAALS = 3305.1329 EELEC = -27464.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9370000 TIME(PS) = 49740.000 TEMP(K) = 298.84 PRESS = 0.0 Etot = -18787.4746 EKtot = 4433.1064 EPtot = -23220.5810 BOND = 47.5432 ANGLE = 152.3085 DIHED = 106.2491 1-4 NB = 33.8938 1-4 EEL = 579.2556 VDWAALS = 3333.0154 EELEC = -27472.8465 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9380000 TIME(PS) = 49760.000 TEMP(K) = 297.32 PRESS = 0.0 Etot = -18930.0319 EKtot = 4410.5513 EPtot = -23340.5832 BOND = 40.4253 ANGLE = 146.6108 DIHED = 108.6078 1-4 NB = 35.7103 1-4 EEL = 495.2308 VDWAALS = 3409.6276 EELEC = -27576.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9390000 TIME(PS) = 49780.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -18681.5786 EKtot = 4489.0337 EPtot = -23170.6123 BOND = 55.0282 ANGLE = 153.3875 DIHED = 99.1370 1-4 NB = 33.8061 1-4 EEL = 499.2373 VDWAALS = 3290.5913 EELEC = -27301.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9400000 TIME(PS) = 49800.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -18795.8068 EKtot = 4467.0820 EPtot = -23262.8889 BOND = 46.5856 ANGLE = 165.6173 DIHED = 103.5557 1-4 NB = 35.2278 1-4 EEL = 574.2902 VDWAALS = 3383.7927 EELEC = -27571.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9410000 TIME(PS) = 49820.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -18629.0303 EKtot = 4490.8892 EPtot = -23119.9195 BOND = 50.9877 ANGLE = 167.6291 DIHED = 108.9488 1-4 NB = 33.0483 1-4 EEL = 549.1254 VDWAALS = 3301.8804 EELEC = -27331.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9420000 TIME(PS) = 49840.000 TEMP(K) = 294.87 PRESS = 0.0 Etot = -18850.8124 EKtot = 4374.2788 EPtot = -23225.0912 BOND = 41.9272 ANGLE = 160.5632 DIHED = 118.6478 1-4 NB = 36.8964 1-4 EEL = 592.4912 VDWAALS = 3252.5609 EELEC = -27428.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9430000 TIME(PS) = 49860.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -18674.9122 EKtot = 4471.2314 EPtot = -23146.1437 BOND = 63.3364 ANGLE = 156.3529 DIHED = 112.3918 1-4 NB = 37.2251 1-4 EEL = 519.0240 VDWAALS = 3284.3915 EELEC = -27318.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9440000 TIME(PS) = 49880.000 TEMP(K) = 298.82 PRESS = 0.0 Etot = -18686.8205 EKtot = 4432.7666 EPtot = -23119.5871 BOND = 43.6549 ANGLE = 153.3374 DIHED = 107.1475 1-4 NB = 37.3190 1-4 EEL = 529.6639 VDWAALS = 3268.1205 EELEC = -27258.8304 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9450000 TIME(PS) = 49900.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = -18736.1845 EKtot = 4445.2446 EPtot = -23181.4291 BOND = 52.3021 ANGLE = 159.1377 DIHED = 116.6568 1-4 NB = 35.8534 1-4 EEL = 583.8058 VDWAALS = 3371.6434 EELEC = -27500.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9460000 TIME(PS) = 49920.000 TEMP(K) = 299.06 PRESS = 0.0 Etot = -18897.5788 EKtot = 4436.3169 EPtot = -23333.8957 BOND = 43.2348 ANGLE = 152.7367 DIHED = 108.6616 1-4 NB = 36.6766 1-4 EEL = 552.6091 VDWAALS = 3439.1887 EELEC = -27667.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9470000 TIME(PS) = 49940.000 TEMP(K) = 298.84 PRESS = 0.0 Etot = -18869.1234 EKtot = 4433.1499 EPtot = -23302.2733 BOND = 55.9967 ANGLE = 159.3479 DIHED = 111.9027 1-4 NB = 34.8366 1-4 EEL = 558.9358 VDWAALS = 3250.1289 EELEC = -27473.4219 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9480000 TIME(PS) = 49960.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -18701.0062 EKtot = 4482.0249 EPtot = -23183.0311 BOND = 55.0825 ANGLE = 150.8625 DIHED = 117.6064 1-4 NB = 35.7912 1-4 EEL = 550.3264 VDWAALS = 3261.4663 EELEC = -27354.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9490000 TIME(PS) = 49980.000 TEMP(K) = 309.46 PRESS = 0.0 Etot = -18712.2837 EKtot = 4590.6372 EPtot = -23302.9209 BOND = 43.0791 ANGLE = 141.4811 DIHED = 106.1260 1-4 NB = 35.0633 1-4 EEL = 580.4636 VDWAALS = 3332.8519 EELEC = -27541.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500000 TIME(PS) = 50000.000 TEMP(K) = 296.46 PRESS = 0.0 Etot = -18729.6050 EKtot = 4397.7451 EPtot = -23127.3501 BOND = 50.0825 ANGLE = 153.8769 DIHED = 104.3129 1-4 NB = 38.7786 1-4 EEL = 581.1302 VDWAALS = 3238.8236 EELEC = -27294.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9510000 TIME(PS) = 50020.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -18879.7467 EKtot = 4461.0479 EPtot = -23340.7946 BOND = 47.5524 ANGLE = 160.3406 DIHED = 110.2035 1-4 NB = 32.5352 1-4 EEL = 583.3303 VDWAALS = 3270.9869 EELEC = -27545.7434 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9520000 TIME(PS) = 50040.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -18778.6198 EKtot = 4497.4946 EPtot = -23276.1145 BOND = 52.7423 ANGLE = 155.4123 DIHED = 112.3647 1-4 NB = 33.3553 1-4 EEL = 542.8029 VDWAALS = 3211.3311 EELEC = -27384.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9530000 TIME(PS) = 50060.000 TEMP(K) = 298.50 PRESS = 0.0 Etot = -18738.8111 EKtot = 4428.0088 EPtot = -23166.8199 BOND = 44.6542 ANGLE = 145.4284 DIHED = 107.8817 1-4 NB = 37.2473 1-4 EEL = 543.1936 VDWAALS = 3280.8819 EELEC = -27326.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9540000 TIME(PS) = 50080.000 TEMP(K) = 306.58 PRESS = 0.0 Etot = -18676.6282 EKtot = 4547.9526 EPtot = -23224.5808 BOND = 48.6495 ANGLE = 158.6660 DIHED = 113.4384 1-4 NB = 37.9297 1-4 EEL = 551.7950 VDWAALS = 3279.9544 EELEC = -27415.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9550000 TIME(PS) = 50100.000 TEMP(K) = 305.77 PRESS = 0.0 Etot = -18744.7704 EKtot = 4535.9575 EPtot = -23280.7279 BOND = 42.4472 ANGLE = 151.7110 DIHED = 98.9150 1-4 NB = 37.4371 1-4 EEL = 548.1068 VDWAALS = 3202.9951 EELEC = -27362.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9560000 TIME(PS) = 50120.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -18716.0165 EKtot = 4463.4346 EPtot = -23179.4511 BOND = 48.3795 ANGLE = 147.5228 DIHED = 108.8708 1-4 NB = 33.3911 1-4 EEL = 481.4330 VDWAALS = 3221.2533 EELEC = -27220.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9570000 TIME(PS) = 50140.000 TEMP(K) = 294.23 PRESS = 0.0 Etot = -18871.5737 EKtot = 4364.7158 EPtot = -23236.2895 BOND = 39.8807 ANGLE = 162.5400 DIHED = 107.1719 1-4 NB = 38.9106 1-4 EEL = 442.3232 VDWAALS = 3182.3604 EELEC = -27209.4764 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9580000 TIME(PS) = 50160.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -18670.8617 EKtot = 4479.9458 EPtot = -23150.8075 BOND = 52.3770 ANGLE = 143.3771 DIHED = 112.8068 1-4 NB = 41.7267 1-4 EEL = 496.4051 VDWAALS = 3263.3197 EELEC = -27260.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9590000 TIME(PS) = 50180.000 TEMP(K) = 299.13 PRESS = 0.0 Etot = -18771.6364 EKtot = 4437.3950 EPtot = -23209.0314 BOND = 46.5320 ANGLE = 157.2596 DIHED = 106.5168 1-4 NB = 33.6190 1-4 EEL = 579.4819 VDWAALS = 3285.9583 EELEC = -27418.3990 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9600000 TIME(PS) = 50200.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -18673.2656 EKtot = 4471.6714 EPtot = -23144.9370 BOND = 45.3629 ANGLE = 156.5212 DIHED = 112.8420 1-4 NB = 35.9718 1-4 EEL = 530.6416 VDWAALS = 3334.5942 EELEC = -27360.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9610000 TIME(PS) = 50220.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -18580.3918 EKtot = 4490.3398 EPtot = -23070.7316 BOND = 46.7527 ANGLE = 143.9522 DIHED = 106.9323 1-4 NB = 37.0551 1-4 EEL = 585.4417 VDWAALS = 3350.5850 EELEC = -27341.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9620000 TIME(PS) = 50240.000 TEMP(K) = 298.76 PRESS = 0.0 Etot = -18860.6562 EKtot = 4431.9453 EPtot = -23292.6015 BOND = 43.4582 ANGLE = 156.8650 DIHED = 110.2323 1-4 NB = 31.8010 1-4 EEL = 589.9486 VDWAALS = 3258.8063 EELEC = -27483.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9630000 TIME(PS) = 50260.000 TEMP(K) = 304.78 PRESS = 0.0 Etot = -18616.8263 EKtot = 4521.1626 EPtot = -23137.9889 BOND = 47.3668 ANGLE = 164.3868 DIHED = 109.2513 1-4 NB = 42.4159 1-4 EEL = 581.0407 VDWAALS = 3305.4199 EELEC = -27387.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9640000 TIME(PS) = 50280.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -18755.6987 EKtot = 4466.7148 EPtot = -23222.4136 BOND = 50.6818 ANGLE = 145.6432 DIHED = 112.6377 1-4 NB = 37.8817 1-4 EEL = 505.4268 VDWAALS = 3250.8269 EELEC = -27325.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9650000 TIME(PS) = 50300.000 TEMP(K) = 297.39 PRESS = 0.0 Etot = -18885.0297 EKtot = 4411.6719 EPtot = -23296.7015 BOND = 40.8936 ANGLE = 164.4109 DIHED = 103.1941 1-4 NB = 34.0996 1-4 EEL = 556.2963 VDWAALS = 3306.2852 EELEC = -27501.8812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9660000 TIME(PS) = 50320.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -18763.0235 EKtot = 4471.3789 EPtot = -23234.4024 BOND = 46.0995 ANGLE = 139.8891 DIHED = 115.3865 1-4 NB = 37.5994 1-4 EEL = 541.8803 VDWAALS = 3280.5387 EELEC = -27395.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9670000 TIME(PS) = 50340.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -18691.9463 EKtot = 4471.2915 EPtot = -23163.2378 BOND = 43.7457 ANGLE = 157.1499 DIHED = 108.9328 1-4 NB = 36.7660 1-4 EEL = 582.3980 VDWAALS = 3158.9898 EELEC = -27251.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9680000 TIME(PS) = 50360.000 TEMP(K) = 304.81 PRESS = 0.0 Etot = -18729.7958 EKtot = 4521.6748 EPtot = -23251.4706 BOND = 47.4728 ANGLE = 142.9304 DIHED = 112.2540 1-4 NB = 33.1632 1-4 EEL = 543.1626 VDWAALS = 3272.6573 EELEC = -27403.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9690000 TIME(PS) = 50380.000 TEMP(K) = 297.94 PRESS = 0.0 Etot = -18943.7322 EKtot = 4419.7832 EPtot = -23363.5154 BOND = 41.3680 ANGLE = 170.7361 DIHED = 116.5588 1-4 NB = 35.3778 1-4 EEL = 549.5690 VDWAALS = 3275.1061 EELEC = -27552.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9700000 TIME(PS) = 50400.000 TEMP(K) = 307.45 PRESS = 0.0 Etot = -18733.7498 EKtot = 4560.9004 EPtot = -23294.6502 BOND = 48.2415 ANGLE = 147.6418 DIHED = 111.5576 1-4 NB = 36.4452 1-4 EEL = 545.2905 VDWAALS = 3408.7655 EELEC = -27592.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9710000 TIME(PS) = 50420.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -18764.1986 EKtot = 4460.3853 EPtot = -23224.5838 BOND = 40.4095 ANGLE = 154.6458 DIHED = 117.3071 1-4 NB = 33.7637 1-4 EEL = 487.9826 VDWAALS = 3299.9234 EELEC = -27358.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9720000 TIME(PS) = 50440.000 TEMP(K) = 305.39 PRESS = 0.0 Etot = -18780.9460 EKtot = 4530.2217 EPtot = -23311.1677 BOND = 39.4439 ANGLE = 136.2689 DIHED = 107.5277 1-4 NB = 35.2395 1-4 EEL = 545.0316 VDWAALS = 3131.7656 EELEC = -27306.4448 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9730000 TIME(PS) = 50460.000 TEMP(K) = 306.73 PRESS = 0.0 Etot = -18695.9694 EKtot = 4550.1611 EPtot = -23246.1305 BOND = 52.1619 ANGLE = 162.9045 DIHED = 116.5915 1-4 NB = 32.2931 1-4 EEL = 588.0158 VDWAALS = 3214.0725 EELEC = -27412.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9740000 TIME(PS) = 50480.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -18751.5164 EKtot = 4456.2891 EPtot = -23207.8055 BOND = 36.0255 ANGLE = 156.7506 DIHED = 113.8287 1-4 NB = 36.1762 1-4 EEL = 497.3019 VDWAALS = 3256.4359 EELEC = -27304.3243 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9750000 TIME(PS) = 50500.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -18793.5629 EKtot = 4501.5923 EPtot = -23295.1552 BOND = 35.1344 ANGLE = 155.0613 DIHED = 102.3735 1-4 NB = 34.9726 1-4 EEL = 550.7974 VDWAALS = 3249.2209 EELEC = -27422.7153 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9760000 TIME(PS) = 50520.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -18672.5690 EKtot = 4476.8237 EPtot = -23149.3927 BOND = 46.5169 ANGLE = 153.1322 DIHED = 113.6030 1-4 NB = 34.0246 1-4 EEL = 548.8529 VDWAALS = 3381.1676 EELEC = -27426.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9770000 TIME(PS) = 50540.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -18715.7950 EKtot = 4503.7319 EPtot = -23219.5270 BOND = 45.6299 ANGLE = 157.6291 DIHED = 108.5512 1-4 NB = 33.1997 1-4 EEL = 547.6372 VDWAALS = 3353.4924 EELEC = -27465.6665 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9780000 TIME(PS) = 50560.000 TEMP(K) = 306.68 PRESS = 0.0 Etot = -18645.7652 EKtot = 4549.4492 EPtot = -23195.2144 BOND = 48.8493 ANGLE = 153.4152 DIHED = 115.8148 1-4 NB = 41.6844 1-4 EEL = 546.5830 VDWAALS = 3173.0138 EELEC = -27274.5749 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9790000 TIME(PS) = 50580.000 TEMP(K) = 304.86 PRESS = 0.0 Etot = -18757.2857 EKtot = 4522.3833 EPtot = -23279.6690 BOND = 32.7499 ANGLE = 139.9689 DIHED = 104.9467 1-4 NB = 36.8033 1-4 EEL = 559.5458 VDWAALS = 3322.8237 EELEC = -27476.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9800000 TIME(PS) = 50600.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -18829.9481 EKtot = 4459.1660 EPtot = -23289.1141 BOND = 31.9279 ANGLE = 154.1078 DIHED = 106.7168 1-4 NB = 35.2824 1-4 EEL = 580.9419 VDWAALS = 3372.7161 EELEC = -27570.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9810000 TIME(PS) = 50620.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -18770.3084 EKtot = 4477.5405 EPtot = -23247.8489 BOND = 55.7132 ANGLE = 167.6747 DIHED = 114.8119 1-4 NB = 33.5730 1-4 EEL = 547.4211 VDWAALS = 3454.8857 EELEC = -27621.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9820000 TIME(PS) = 50640.000 TEMP(K) = 293.40 PRESS = 0.0 Etot = -18769.7047 EKtot = 4352.3701 EPtot = -23122.0748 BOND = 50.2515 ANGLE = 153.1451 DIHED = 108.0604 1-4 NB = 32.3632 1-4 EEL = 429.9117 VDWAALS = 3217.2323 EELEC = -27113.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9830000 TIME(PS) = 50660.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -18647.3336 EKtot = 4508.5093 EPtot = -23155.8429 BOND = 49.3159 ANGLE = 139.9398 DIHED = 118.1500 1-4 NB = 37.6044 1-4 EEL = 540.2463 VDWAALS = 3337.5047 EELEC = -27378.6039 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9840000 TIME(PS) = 50680.000 TEMP(K) = 306.83 PRESS = 0.0 Etot = -18665.5626 EKtot = 4551.5625 EPtot = -23217.1251 BOND = 51.4011 ANGLE = 161.5014 DIHED = 108.7645 1-4 NB = 37.8410 1-4 EEL = 500.4733 VDWAALS = 3233.1881 EELEC = -27310.2946 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9850000 TIME(PS) = 50700.000 TEMP(K) = 299.13 PRESS = 0.0 Etot = -18777.2031 EKtot = 4437.4512 EPtot = -23214.6543 BOND = 40.7975 ANGLE = 167.4967 DIHED = 114.4358 1-4 NB = 34.1011 1-4 EEL = 489.4029 VDWAALS = 3287.6208 EELEC = -27348.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9860000 TIME(PS) = 50720.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -18777.3710 EKtot = 4472.4326 EPtot = -23249.8037 BOND = 53.8287 ANGLE = 150.4244 DIHED = 115.8637 1-4 NB = 36.6110 1-4 EEL = 590.9498 VDWAALS = 3211.1207 EELEC = -27408.6020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9870000 TIME(PS) = 50740.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -18849.9811 EKtot = 4449.0601 EPtot = -23299.0412 BOND = 42.4776 ANGLE = 138.4872 DIHED = 106.8987 1-4 NB = 37.4496 1-4 EEL = 549.6704 VDWAALS = 3301.8286 EELEC = -27475.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9880000 TIME(PS) = 50760.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -18823.7635 EKtot = 4448.3540 EPtot = -23272.1175 BOND = 38.3880 ANGLE = 149.5966 DIHED = 113.0418 1-4 NB = 39.0535 1-4 EEL = 444.1958 VDWAALS = 3391.3760 EELEC = -27447.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9890000 TIME(PS) = 50780.000 TEMP(K) = 299.23 PRESS = 0.0 Etot = -18808.9684 EKtot = 4438.9380 EPtot = -23247.9064 BOND = 46.2518 ANGLE = 152.8637 DIHED = 107.6436 1-4 NB = 33.4558 1-4 EEL = 538.1010 VDWAALS = 3357.7432 EELEC = -27483.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9900000 TIME(PS) = 50800.000 TEMP(K) = 294.70 PRESS = 0.0 Etot = -18897.3447 EKtot = 4371.7412 EPtot = -23269.0859 BOND = 40.6970 ANGLE = 148.9119 DIHED = 108.2184 1-4 NB = 40.4121 1-4 EEL = 491.9949 VDWAALS = 3258.8542 EELEC = -27358.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9910000 TIME(PS) = 50820.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -18665.7109 EKtot = 4508.4307 EPtot = -23174.1416 BOND = 44.9469 ANGLE = 166.5349 DIHED = 112.6437 1-4 NB = 33.0231 1-4 EEL = 569.6518 VDWAALS = 3225.2594 EELEC = -27326.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9920000 TIME(PS) = 50840.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -18795.0677 EKtot = 4469.8633 EPtot = -23264.9309 BOND = 56.2233 ANGLE = 161.3285 DIHED = 105.2669 1-4 NB = 28.2031 1-4 EEL = 572.9979 VDWAALS = 3108.1527 EELEC = -27297.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9930000 TIME(PS) = 50860.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -18866.2231 EKtot = 4487.2222 EPtot = -23353.4452 BOND = 44.6056 ANGLE = 157.4200 DIHED = 121.2032 1-4 NB = 36.8827 1-4 EEL = 501.3958 VDWAALS = 3313.8718 EELEC = -27528.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9940000 TIME(PS) = 50880.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -18896.4284 EKtot = 4464.2656 EPtot = -23360.6940 BOND = 49.3631 ANGLE = 163.6497 DIHED = 110.6516 1-4 NB = 30.3101 1-4 EEL = 534.6147 VDWAALS = 3308.1034 EELEC = -27557.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9950000 TIME(PS) = 50900.000 TEMP(K) = 297.54 PRESS = 0.0 Etot = -18846.6728 EKtot = 4413.7749 EPtot = -23260.4477 BOND = 53.0169 ANGLE = 130.9745 DIHED = 114.1314 1-4 NB = 35.8846 1-4 EEL = 488.5819 VDWAALS = 3296.0361 EELEC = -27379.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9960000 TIME(PS) = 50920.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -18758.2709 EKtot = 4490.8628 EPtot = -23249.1337 BOND = 62.2310 ANGLE = 157.0487 DIHED = 117.2408 1-4 NB = 29.7833 1-4 EEL = 581.3980 VDWAALS = 3333.4844 EELEC = -27530.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9970000 TIME(PS) = 50940.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -18839.5132 EKtot = 4505.6782 EPtot = -23345.1914 BOND = 49.9154 ANGLE = 150.0685 DIHED = 110.3137 1-4 NB = 34.6617 1-4 EEL = 491.1144 VDWAALS = 3288.1006 EELEC = -27469.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9980000 TIME(PS) = 50960.000 TEMP(K) = 297.01 PRESS = 0.0 Etot = -18736.0517 EKtot = 4405.9624 EPtot = -23142.0141 BOND = 41.6817 ANGLE = 147.5089 DIHED = 114.1281 1-4 NB = 35.8591 1-4 EEL = 545.1530 VDWAALS = 3316.4202 EELEC = -27342.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 9990000 TIME(PS) = 50980.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -18849.7242 EKtot = 4507.8359 EPtot = -23357.5601 BOND = 35.0177 ANGLE = 153.1998 DIHED = 106.9466 1-4 NB = 34.1775 1-4 EEL = 489.5818 VDWAALS = 3310.1051 EELEC = -27486.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10000000 TIME(PS) = 51000.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -18704.3679 EKtot = 4475.0405 EPtot = -23179.4084 BOND = 44.0761 ANGLE = 156.9686 DIHED = 105.2244 1-4 NB = 39.0824 1-4 EEL = 529.3238 VDWAALS = 3231.5412 EELEC = -27285.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10010000 TIME(PS) = 51020.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -18851.9659 EKtot = 4467.1289 EPtot = -23319.0948 BOND = 45.6789 ANGLE = 156.0287 DIHED = 106.5562 1-4 NB = 35.7429 1-4 EEL = 507.4180 VDWAALS = 3213.8418 EELEC = -27384.3612 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10020000 TIME(PS) = 51040.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -18748.7646 EKtot = 4471.1460 EPtot = -23219.9106 BOND = 40.0319 ANGLE = 155.8433 DIHED = 111.9181 1-4 NB = 33.9022 1-4 EEL = 505.2691 VDWAALS = 3250.1234 EELEC = -27316.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10030000 TIME(PS) = 51060.000 TEMP(K) = 307.05 PRESS = 0.0 Etot = -18692.5573 EKtot = 4554.8291 EPtot = -23247.3864 BOND = 61.5792 ANGLE = 153.2262 DIHED = 117.2866 1-4 NB = 33.9943 1-4 EEL = 529.9741 VDWAALS = 3276.3364 EELEC = -27419.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10040000 TIME(PS) = 51080.000 TEMP(K) = 299.02 PRESS = 0.0 Etot = -18823.1112 EKtot = 4435.8193 EPtot = -23258.9305 BOND = 46.9050 ANGLE = 160.5146 DIHED = 98.0793 1-4 NB = 36.6727 1-4 EEL = 492.8239 VDWAALS = 3111.8653 EELEC = -27205.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10050000 TIME(PS) = 51100.000 TEMP(K) = 298.83 PRESS = 0.0 Etot = -18866.3247 EKtot = 4432.9521 EPtot = -23299.2769 BOND = 50.1790 ANGLE = 170.2552 DIHED = 114.8292 1-4 NB = 33.0760 1-4 EEL = 483.9528 VDWAALS = 3362.7179 EELEC = -27514.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10060000 TIME(PS) = 51120.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -18740.7048 EKtot = 4490.3550 EPtot = -23231.0598 BOND = 47.8350 ANGLE = 160.8631 DIHED = 115.5797 1-4 NB = 33.1624 1-4 EEL = 516.3413 VDWAALS = 3315.6600 EELEC = -27420.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10070000 TIME(PS) = 51140.000 TEMP(K) = 308.35 PRESS = 0.0 Etot = -18625.7120 EKtot = 4574.2417 EPtot = -23199.9537 BOND = 44.3776 ANGLE = 163.0179 DIHED = 113.5951 1-4 NB = 35.3414 1-4 EEL = 491.5280 VDWAALS = 3162.5288 EELEC = -27210.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10080000 TIME(PS) = 51160.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -18739.7700 EKtot = 4474.6187 EPtot = -23214.3886 BOND = 47.4428 ANGLE = 160.4232 DIHED = 116.2074 1-4 NB = 31.6782 1-4 EEL = 498.5496 VDWAALS = 3262.9129 EELEC = -27331.6028 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10090000 TIME(PS) = 51180.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -18819.8184 EKtot = 4496.5039 EPtot = -23316.3223 BOND = 56.8156 ANGLE = 137.2660 DIHED = 114.6513 1-4 NB = 37.9164 1-4 EEL = 497.9631 VDWAALS = 3262.7505 EELEC = -27423.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10100000 TIME(PS) = 51200.000 TEMP(K) = 304.79 PRESS = 0.0 Etot = -18749.8708 EKtot = 4521.4150 EPtot = -23271.2859 BOND = 50.1602 ANGLE = 155.0889 DIHED = 105.4519 1-4 NB = 32.5414 1-4 EEL = 491.6098 VDWAALS = 3319.5953 EELEC = -27425.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10110000 TIME(PS) = 51220.000 TEMP(K) = 298.04 PRESS = 0.0 Etot = -18845.0955 EKtot = 4421.2368 EPtot = -23266.3323 BOND = 39.9734 ANGLE = 154.3458 DIHED = 102.6411 1-4 NB = 40.0100 1-4 EEL = 494.7852 VDWAALS = 3275.0295 EELEC = -27373.1173 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10120000 TIME(PS) = 51240.000 TEMP(K) = 294.78 PRESS = 0.0 Etot = -18845.6556 EKtot = 4372.8618 EPtot = -23218.5174 BOND = 47.3675 ANGLE = 153.9292 DIHED = 114.6604 1-4 NB = 40.9963 1-4 EEL = 486.9387 VDWAALS = 3282.9758 EELEC = -27345.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10130000 TIME(PS) = 51260.000 TEMP(K) = 294.32 PRESS = 0.0 Etot = -18868.2072 EKtot = 4366.0962 EPtot = -23234.3034 BOND = 50.0769 ANGLE = 159.1234 DIHED = 107.8562 1-4 NB = 32.4776 1-4 EEL = 491.8667 VDWAALS = 3175.3527 EELEC = -27251.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 21.67030 -37.53407 wrapping first mol.: 15.32322 21.67030 -37.53407 NSTEP = 10140000 TIME(PS) = 51280.000 TEMP(K) = 294.04 PRESS = 0.0 Etot = -18985.5309 EKtot = 4361.8389 EPtot = -23347.3698 BOND = 38.0664 ANGLE = 153.2207 DIHED = 102.0538 1-4 NB = 32.5242 1-4 EEL = 494.5022 VDWAALS = 3341.6488 EELEC = -27509.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10150000 TIME(PS) = 51300.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -18651.5065 EKtot = 4469.1143 EPtot = -23120.6208 BOND = 58.9298 ANGLE = 169.8675 DIHED = 110.7876 1-4 NB = 35.5978 1-4 EEL = 479.7739 VDWAALS = 3271.9591 EELEC = -27247.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10160000 TIME(PS) = 51320.000 TEMP(K) = 292.91 PRESS = 0.0 Etot = -18917.7812 EKtot = 4345.0903 EPtot = -23262.8716 BOND = 41.6216 ANGLE = 147.8191 DIHED = 111.0608 1-4 NB = 41.7616 1-4 EEL = 509.8307 VDWAALS = 3304.9322 EELEC = -27419.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10170000 TIME(PS) = 51340.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -18833.0293 EKtot = 4492.4521 EPtot = -23325.4815 BOND = 36.5429 ANGLE = 152.1446 DIHED = 106.2925 1-4 NB = 38.6766 1-4 EEL = 495.0483 VDWAALS = 3259.5788 EELEC = -27413.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10180000 TIME(PS) = 51360.000 TEMP(K) = 299.26 PRESS = 0.0 Etot = -18857.1431 EKtot = 4439.3276 EPtot = -23296.4707 BOND = 46.8265 ANGLE = 156.2315 DIHED = 110.8823 1-4 NB = 36.0012 1-4 EEL = 481.2256 VDWAALS = 3339.0686 EELEC = -27466.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10190000 TIME(PS) = 51380.000 TEMP(K) = 295.94 PRESS = 0.0 Etot = -19014.8601 EKtot = 4390.1387 EPtot = -23404.9988 BOND = 43.5215 ANGLE = 148.7589 DIHED = 114.6996 1-4 NB = 36.9972 1-4 EEL = 503.5542 VDWAALS = 3201.2254 EELEC = -27453.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10200000 TIME(PS) = 51400.000 TEMP(K) = 296.17 PRESS = 0.0 Etot = -18733.8469 EKtot = 4393.5249 EPtot = -23127.3718 BOND = 56.7555 ANGLE = 145.8938 DIHED = 107.7614 1-4 NB = 36.5652 1-4 EEL = 490.0760 VDWAALS = 3262.4707 EELEC = -27226.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10210000 TIME(PS) = 51420.000 TEMP(K) = 307.17 PRESS = 0.0 Etot = -18772.1189 EKtot = 4556.7188 EPtot = -23328.8376 BOND = 42.6879 ANGLE = 137.8457 DIHED = 106.1028 1-4 NB = 36.2266 1-4 EEL = 502.7443 VDWAALS = 3273.1812 EELEC = -27427.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10220000 TIME(PS) = 51440.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -18650.4144 EKtot = 4454.0117 EPtot = -23104.4262 BOND = 47.9921 ANGLE = 150.7646 DIHED = 114.4873 1-4 NB = 31.5725 1-4 EEL = 531.0025 VDWAALS = 3213.1282 EELEC = -27193.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10230000 TIME(PS) = 51460.000 TEMP(K) = 298.87 PRESS = 0.0 Etot = -18820.2387 EKtot = 4433.6250 EPtot = -23253.8637 BOND = 46.5601 ANGLE = 138.5950 DIHED = 105.2011 1-4 NB = 35.1511 1-4 EEL = 495.1754 VDWAALS = 3107.0715 EELEC = -27181.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10240000 TIME(PS) = 51480.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -18861.9121 EKtot = 4488.0122 EPtot = -23349.9243 BOND = 40.1148 ANGLE = 150.2407 DIHED = 104.1986 1-4 NB = 33.8563 1-4 EEL = 481.2009 VDWAALS = 3294.4494 EELEC = -27453.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10250000 TIME(PS) = 51500.000 TEMP(K) = 299.50 PRESS = 0.0 Etot = -18863.6752 EKtot = 4442.8281 EPtot = -23306.5033 BOND = 41.2103 ANGLE = 133.8922 DIHED = 104.4255 1-4 NB = 41.7245 1-4 EEL = 539.5847 VDWAALS = 3363.3062 EELEC = -27530.6467 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10260000 TIME(PS) = 51520.000 TEMP(K) = 299.62 PRESS = 0.0 Etot = -18830.2089 EKtot = 4444.6606 EPtot = -23274.8696 BOND = 41.1043 ANGLE = 159.8337 DIHED = 99.6690 1-4 NB = 32.5710 1-4 EEL = 482.0640 VDWAALS = 3301.7253 EELEC = -27391.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10270000 TIME(PS) = 51540.000 TEMP(K) = 297.25 PRESS = 0.0 Etot = -18827.9341 EKtot = 4409.5859 EPtot = -23237.5200 BOND = 46.0452 ANGLE = 170.7469 DIHED = 116.1869 1-4 NB = 39.9135 1-4 EEL = 484.9802 VDWAALS = 3262.1516 EELEC = -27357.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10280000 TIME(PS) = 51560.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -18835.1476 EKtot = 4454.9214 EPtot = -23290.0690 BOND = 46.7965 ANGLE = 150.1323 DIHED = 117.6799 1-4 NB = 38.0818 1-4 EEL = 487.4985 VDWAALS = 3162.0706 EELEC = -27292.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10290000 TIME(PS) = 51580.000 TEMP(K) = 298.11 PRESS = 0.0 Etot = -18836.3296 EKtot = 4422.3213 EPtot = -23258.6509 BOND = 40.1371 ANGLE = 143.3639 DIHED = 109.7734 1-4 NB = 36.5732 1-4 EEL = 499.7706 VDWAALS = 3232.5101 EELEC = -27320.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10300000 TIME(PS) = 51600.000 TEMP(K) = 308.16 PRESS = 0.0 Etot = -18762.7015 EKtot = 4571.3247 EPtot = -23334.0262 BOND = 39.7464 ANGLE = 157.4530 DIHED = 113.3429 1-4 NB = 37.1101 1-4 EEL = 528.1284 VDWAALS = 3289.0441 EELEC = -27498.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10310000 TIME(PS) = 51620.000 TEMP(K) = 291.29 PRESS = 0.0 Etot = -18917.4375 EKtot = 4321.0776 EPtot = -23238.5152 BOND = 50.0730 ANGLE = 171.7122 DIHED = 103.6408 1-4 NB = 34.9956 1-4 EEL = 480.3126 VDWAALS = 3301.3554 EELEC = -27380.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10320000 TIME(PS) = 51640.000 TEMP(K) = 308.21 PRESS = 0.0 Etot = -18625.6636 EKtot = 4572.1006 EPtot = -23197.7642 BOND = 43.6260 ANGLE = 159.0744 DIHED = 113.1587 1-4 NB = 32.2311 1-4 EEL = 580.4492 VDWAALS = 3219.8772 EELEC = -27346.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10330000 TIME(PS) = 51660.000 TEMP(K) = 299.65 PRESS = 0.0 Etot = -18850.0121 EKtot = 4445.1738 EPtot = -23295.1859 BOND = 44.7416 ANGLE = 154.5878 DIHED = 101.7342 1-4 NB = 36.7731 1-4 EEL = 502.7452 VDWAALS = 3318.4619 EELEC = -27454.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10340000 TIME(PS) = 51680.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -18770.8098 EKtot = 4515.3984 EPtot = -23286.2082 BOND = 43.1877 ANGLE = 162.9316 DIHED = 107.8711 1-4 NB = 34.5119 1-4 EEL = 489.7646 VDWAALS = 3380.2930 EELEC = -27504.7681 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10350000 TIME(PS) = 51700.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -18723.9575 EKtot = 4445.6167 EPtot = -23169.5742 BOND = 37.7051 ANGLE = 162.8805 DIHED = 110.1723 1-4 NB = 35.1336 1-4 EEL = 577.3902 VDWAALS = 3218.1935 EELEC = -27311.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10360000 TIME(PS) = 51720.000 TEMP(K) = 307.51 PRESS = 0.0 Etot = -18568.5725 EKtot = 4561.6562 EPtot = -23130.2287 BOND = 47.6152 ANGLE = 167.5318 DIHED = 111.6685 1-4 NB = 33.7040 1-4 EEL = 480.6010 VDWAALS = 3237.8391 EELEC = -27209.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10370000 TIME(PS) = 51740.000 TEMP(K) = 304.85 PRESS = 0.0 Etot = -18767.0254 EKtot = 4522.2822 EPtot = -23289.3077 BOND = 48.9164 ANGLE = 165.0322 DIHED = 108.1341 1-4 NB = 35.6926 1-4 EEL = 482.2914 VDWAALS = 3293.6038 EELEC = -27422.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10380000 TIME(PS) = 51760.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -18787.6595 EKtot = 4476.1123 EPtot = -23263.7718 BOND = 48.8980 ANGLE = 152.6002 DIHED = 110.4417 1-4 NB = 32.9596 1-4 EEL = 535.0695 VDWAALS = 3361.4105 EELEC = -27505.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10390000 TIME(PS) = 51780.000 TEMP(K) = 294.28 PRESS = 0.0 Etot = -18853.3020 EKtot = 4365.5337 EPtot = -23218.8357 BOND = 43.8078 ANGLE = 148.6584 DIHED = 102.1444 1-4 NB = 35.8423 1-4 EEL = 544.0622 VDWAALS = 3290.3665 EELEC = -27383.7174 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10400000 TIME(PS) = 51800.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -18793.3750 EKtot = 4464.8882 EPtot = -23258.2632 BOND = 38.1158 ANGLE = 170.2714 DIHED = 109.6410 1-4 NB = 34.4818 1-4 EEL = 478.8904 VDWAALS = 3326.0647 EELEC = -27415.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10410000 TIME(PS) = 51820.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -18678.5532 EKtot = 4484.7754 EPtot = -23163.3286 BOND = 49.9139 ANGLE = 146.7329 DIHED = 104.7752 1-4 NB = 33.0022 1-4 EEL = 529.6269 VDWAALS = 3278.9343 EELEC = -27306.3139 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10420000 TIME(PS) = 51840.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18765.3998 EKtot = 4462.4121 EPtot = -23227.8119 BOND = 51.0004 ANGLE = 150.8014 DIHED = 108.0163 1-4 NB = 33.6046 1-4 EEL = 536.1087 VDWAALS = 3187.8847 EELEC = -27295.2280 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10430000 TIME(PS) = 51860.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -18607.7881 EKtot = 4469.4380 EPtot = -23077.2261 BOND = 43.3091 ANGLE = 149.7886 DIHED = 105.9625 1-4 NB = 33.1473 1-4 EEL = 535.2959 VDWAALS = 3265.9691 EELEC = -27210.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10440000 TIME(PS) = 51880.000 TEMP(K) = 306.23 PRESS = 0.0 Etot = -18706.4338 EKtot = 4542.7598 EPtot = -23249.1935 BOND = 47.6972 ANGLE = 148.6483 DIHED = 110.1274 1-4 NB = 38.3353 1-4 EEL = 552.9631 VDWAALS = 3244.9796 EELEC = -27391.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10450000 TIME(PS) = 51900.000 TEMP(K) = 296.94 PRESS = 0.0 Etot = -18866.0369 EKtot = 4404.9883 EPtot = -23271.0252 BOND = 44.2913 ANGLE = 158.2040 DIHED = 103.3912 1-4 NB = 34.5441 1-4 EEL = 491.8212 VDWAALS = 3262.8036 EELEC = -27366.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10460000 TIME(PS) = 51920.000 TEMP(K) = 297.97 PRESS = 0.0 Etot = -18851.3001 EKtot = 4420.2354 EPtot = -23271.5354 BOND = 48.1831 ANGLE = 147.2446 DIHED = 107.6561 1-4 NB = 36.6973 1-4 EEL = 439.4479 VDWAALS = 3259.8066 EELEC = -27310.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10470000 TIME(PS) = 51940.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -18742.9848 EKtot = 4491.8281 EPtot = -23234.8129 BOND = 41.5716 ANGLE = 148.7877 DIHED = 104.2052 1-4 NB = 33.1552 1-4 EEL = 575.1015 VDWAALS = 3373.0656 EELEC = -27510.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10480000 TIME(PS) = 51960.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -18733.2864 EKtot = 4468.9966 EPtot = -23202.2830 BOND = 52.0371 ANGLE = 158.2900 DIHED = 112.6337 1-4 NB = 32.8326 1-4 EEL = 576.0597 VDWAALS = 3161.6890 EELEC = -27295.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10490000 TIME(PS) = 51980.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -18806.7347 EKtot = 4445.3477 EPtot = -23252.0824 BOND = 49.2791 ANGLE = 149.2812 DIHED = 112.3538 1-4 NB = 36.1216 1-4 EEL = 482.2991 VDWAALS = 3138.9812 EELEC = -27220.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10500000 TIME(PS) = 52000.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -18767.1540 EKtot = 4457.4023 EPtot = -23224.5563 BOND = 46.3381 ANGLE = 154.2413 DIHED = 110.4226 1-4 NB = 35.6365 1-4 EEL = 550.2671 VDWAALS = 3300.6795 EELEC = -27422.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10510000 TIME(PS) = 52020.000 TEMP(K) = 299.33 PRESS = 0.0 Etot = -18703.4239 EKtot = 4440.4131 EPtot = -23143.8370 BOND = 53.8535 ANGLE = 161.6730 DIHED = 113.8924 1-4 NB = 31.4551 1-4 EEL = 541.1405 VDWAALS = 3220.4535 EELEC = -27266.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10520000 TIME(PS) = 52040.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -18787.4423 EKtot = 4450.6343 EPtot = -23238.0766 BOND = 45.1761 ANGLE = 157.3880 DIHED = 108.2884 1-4 NB = 40.7104 1-4 EEL = 547.7963 VDWAALS = 3376.2997 EELEC = -27513.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10530000 TIME(PS) = 52060.000 TEMP(K) = 309.24 PRESS = 0.0 Etot = -18653.8275 EKtot = 4587.4277 EPtot = -23241.2552 BOND = 50.7529 ANGLE = 147.7529 DIHED = 121.1964 1-4 NB = 37.4279 1-4 EEL = 538.0576 VDWAALS = 3179.8493 EELEC = -27316.2922 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10540000 TIME(PS) = 52080.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -18793.6869 EKtot = 4480.2490 EPtot = -23273.9359 BOND = 40.0945 ANGLE = 163.5846 DIHED = 105.1906 1-4 NB = 36.9103 1-4 EEL = 542.2104 VDWAALS = 3296.4785 EELEC = -27458.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10550000 TIME(PS) = 52100.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -18672.9486 EKtot = 4511.5396 EPtot = -23184.4881 BOND = 56.7948 ANGLE = 163.7771 DIHED = 110.2176 1-4 NB = 36.9632 1-4 EEL = 485.1663 VDWAALS = 3287.5752 EELEC = -27324.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10560000 TIME(PS) = 52120.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -18676.5923 EKtot = 4473.9624 EPtot = -23150.5547 BOND = 46.9060 ANGLE = 164.7138 DIHED = 101.0831 1-4 NB = 34.3924 1-4 EEL = 548.1661 VDWAALS = 3299.9362 EELEC = -27345.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10570000 TIME(PS) = 52140.000 TEMP(K) = 298.47 PRESS = 0.0 Etot = -18704.8514 EKtot = 4427.5742 EPtot = -23132.4257 BOND = 58.6671 ANGLE = 158.9879 DIHED = 117.6371 1-4 NB = 35.9039 1-4 EEL = 574.3940 VDWAALS = 3181.3684 EELEC = -27259.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10580000 TIME(PS) = 52160.000 TEMP(K) = 294.42 PRESS = 0.0 Etot = -19004.4713 EKtot = 4367.5239 EPtot = -23371.9952 BOND = 52.5746 ANGLE = 162.6898 DIHED = 104.7530 1-4 NB = 38.4140 1-4 EEL = 535.4864 VDWAALS = 3225.2377 EELEC = -27491.1506 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10590000 TIME(PS) = 52180.000 TEMP(K) = 298.87 PRESS = 0.0 Etot = -18872.0552 EKtot = 4433.5396 EPtot = -23305.5947 BOND = 49.2597 ANGLE = 143.6871 DIHED = 107.4654 1-4 NB = 37.8657 1-4 EEL = 545.3142 VDWAALS = 3436.3453 EELEC = -27625.5322 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10600000 TIME(PS) = 52200.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -18808.1773 EKtot = 4468.1001 EPtot = -23276.2774 BOND = 46.0092 ANGLE = 150.6089 DIHED = 110.8582 1-4 NB = 34.2501 1-4 EEL = 487.6157 VDWAALS = 3194.5179 EELEC = -27300.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10610000 TIME(PS) = 52220.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -18729.8134 EKtot = 4511.3247 EPtot = -23241.1381 BOND = 48.2035 ANGLE = 131.9135 DIHED = 106.8330 1-4 NB = 34.2109 1-4 EEL = 584.0810 VDWAALS = 3229.6362 EELEC = -27376.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10620000 TIME(PS) = 52240.000 TEMP(K) = 297.10 PRESS = 0.0 Etot = -18812.7594 EKtot = 4407.2891 EPtot = -23220.0485 BOND = 39.3936 ANGLE = 159.2349 DIHED = 111.4151 1-4 NB = 35.2360 1-4 EEL = 490.9416 VDWAALS = 3237.6652 EELEC = -27293.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10630000 TIME(PS) = 52260.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -18768.1007 EKtot = 4479.7100 EPtot = -23247.8106 BOND = 42.2640 ANGLE = 158.2909 DIHED = 114.0128 1-4 NB = 33.0554 1-4 EEL = 490.2263 VDWAALS = 3325.8547 EELEC = -27411.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10640000 TIME(PS) = 52280.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -18832.8987 EKtot = 4468.7607 EPtot = -23301.6595 BOND = 55.3148 ANGLE = 156.0786 DIHED = 115.0595 1-4 NB = 36.1303 1-4 EEL = 552.3507 VDWAALS = 3413.4348 EELEC = -27630.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10650000 TIME(PS) = 52300.000 TEMP(K) = 307.09 PRESS = 0.0 Etot = -18908.0954 EKtot = 4555.4268 EPtot = -23463.5222 BOND = 45.4619 ANGLE = 155.0362 DIHED = 107.7357 1-4 NB = 35.0424 1-4 EEL = 577.6258 VDWAALS = 3434.4959 EELEC = -27818.9201 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10660000 TIME(PS) = 52320.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -18767.5526 EKtot = 4497.1953 EPtot = -23264.7479 BOND = 40.8240 ANGLE = 151.4557 DIHED = 116.1484 1-4 NB = 38.2972 1-4 EEL = 484.4434 VDWAALS = 3253.2523 EELEC = -27349.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10670000 TIME(PS) = 52340.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -18674.0897 EKtot = 4501.5332 EPtot = -23175.6229 BOND = 44.4441 ANGLE = 147.9767 DIHED = 112.1087 1-4 NB = 35.0609 1-4 EEL = 540.6723 VDWAALS = 3328.1084 EELEC = -27383.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10680000 TIME(PS) = 52360.000 TEMP(K) = 294.34 PRESS = 0.0 Etot = -18917.4090 EKtot = 4366.3579 EPtot = -23283.7669 BOND = 42.7151 ANGLE = 159.7313 DIHED = 108.6627 1-4 NB = 31.6842 1-4 EEL = 565.4237 VDWAALS = 3208.9290 EELEC = -27400.9128 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10690000 TIME(PS) = 52380.000 TEMP(K) = 298.16 PRESS = 0.0 Etot = -18774.1387 EKtot = 4423.0410 EPtot = -23197.1797 BOND = 51.7423 ANGLE = 144.1010 DIHED = 113.3716 1-4 NB = 40.3535 1-4 EEL = 493.9601 VDWAALS = 3393.5495 EELEC = -27434.2578 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10700000 TIME(PS) = 52400.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -18871.2972 EKtot = 4454.1768 EPtot = -23325.4739 BOND = 38.7077 ANGLE = 149.8315 DIHED = 118.7027 1-4 NB = 36.7714 1-4 EEL = 502.7044 VDWAALS = 3292.4519 EELEC = -27464.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10710000 TIME(PS) = 52420.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -18818.3261 EKtot = 4461.0845 EPtot = -23279.4106 BOND = 45.0259 ANGLE = 157.9801 DIHED = 105.2145 1-4 NB = 39.0632 1-4 EEL = 546.7364 VDWAALS = 3301.0296 EELEC = -27474.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10720000 TIME(PS) = 52440.000 TEMP(K) = 305.83 PRESS = 0.0 Etot = -18640.3010 EKtot = 4536.8188 EPtot = -23177.1199 BOND = 41.9031 ANGLE = 157.7314 DIHED = 113.2801 1-4 NB = 36.6619 1-4 EEL = 486.1440 VDWAALS = 3244.8545 EELEC = -27257.6948 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10730000 TIME(PS) = 52460.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -18819.1003 EKtot = 4505.8110 EPtot = -23324.9113 BOND = 42.1655 ANGLE = 146.8712 DIHED = 108.5834 1-4 NB = 35.2893 1-4 EEL = 544.8705 VDWAALS = 3302.8205 EELEC = -27505.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10740000 TIME(PS) = 52480.000 TEMP(K) = 299.30 PRESS = 0.0 Etot = -18827.0063 EKtot = 4439.9321 EPtot = -23266.9385 BOND = 40.1385 ANGLE = 145.4860 DIHED = 112.6513 1-4 NB = 39.8588 1-4 EEL = 486.7214 VDWAALS = 3356.1423 EELEC = -27447.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10750000 TIME(PS) = 52500.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -18724.7757 EKtot = 4491.1074 EPtot = -23215.8831 BOND = 40.0555 ANGLE = 156.0948 DIHED = 109.5872 1-4 NB = 39.5288 1-4 EEL = 551.3238 VDWAALS = 3382.2600 EELEC = -27494.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10760000 TIME(PS) = 52520.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -18638.6049 EKtot = 4449.7300 EPtot = -23088.3349 BOND = 46.0329 ANGLE = 159.0590 DIHED = 117.7549 1-4 NB = 34.4631 1-4 EEL = 489.2229 VDWAALS = 3234.3977 EELEC = -27169.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10770000 TIME(PS) = 52540.000 TEMP(K) = 297.63 PRESS = 0.0 Etot = -18930.0085 EKtot = 4415.1562 EPtot = -23345.1648 BOND = 38.9757 ANGLE = 154.3774 DIHED = 106.9619 1-4 NB = 38.5846 1-4 EEL = 552.0226 VDWAALS = 3203.9134 EELEC = -27440.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 21.67030 -37.53407 wrapping first mol.: -30.64644 21.67030 -37.53407 NSTEP = 10780000 TIME(PS) = 52560.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -18839.9748 EKtot = 4469.3042 EPtot = -23309.2790 BOND = 54.9252 ANGLE = 149.6192 DIHED = 109.2228 1-4 NB = 38.2702 1-4 EEL = 530.7259 VDWAALS = 3278.7446 EELEC = -27470.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10790000 TIME(PS) = 52580.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -18850.9521 EKtot = 4460.4341 EPtot = -23311.3861 BOND = 35.7019 ANGLE = 150.8756 DIHED = 108.9424 1-4 NB = 38.9960 1-4 EEL = 579.1739 VDWAALS = 3229.6347 EELEC = -27454.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10800000 TIME(PS) = 52600.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -18860.1216 EKtot = 4473.7515 EPtot = -23333.8731 BOND = 35.5028 ANGLE = 154.6273 DIHED = 101.8662 1-4 NB = 34.5179 1-4 EEL = 547.3753 VDWAALS = 3206.7258 EELEC = -27414.4885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10810000 TIME(PS) = 52620.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -18853.9545 EKtot = 4484.8945 EPtot = -23338.8490 BOND = 44.8271 ANGLE = 155.1175 DIHED = 120.2436 1-4 NB = 43.1373 1-4 EEL = 577.1772 VDWAALS = 3321.1365 EELEC = -27600.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10820000 TIME(PS) = 52640.000 TEMP(K) = 299.50 PRESS = 0.0 Etot = -18688.3256 EKtot = 4442.8550 EPtot = -23131.1806 BOND = 47.8514 ANGLE = 160.4498 DIHED = 109.5044 1-4 NB = 30.9645 1-4 EEL = 526.8220 VDWAALS = 3192.8343 EELEC = -27199.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10830000 TIME(PS) = 52660.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -18788.2429 EKtot = 4496.2021 EPtot = -23284.4451 BOND = 47.0005 ANGLE = 149.5046 DIHED = 120.4970 1-4 NB = 40.2977 1-4 EEL = 493.0362 VDWAALS = 3223.0737 EELEC = -27357.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10840000 TIME(PS) = 52680.000 TEMP(K) = 296.93 PRESS = 0.0 Etot = -18907.0576 EKtot = 4404.7178 EPtot = -23311.7754 BOND = 39.4307 ANGLE = 130.7331 DIHED = 107.6251 1-4 NB = 35.2671 1-4 EEL = 550.9407 VDWAALS = 3431.4460 EELEC = -27607.2180 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10850000 TIME(PS) = 52700.000 TEMP(K) = 297.35 PRESS = 0.0 Etot = -18861.0006 EKtot = 4410.9746 EPtot = -23271.9753 BOND = 41.7236 ANGLE = 139.4425 DIHED = 108.2257 1-4 NB = 34.5555 1-4 EEL = 538.8114 VDWAALS = 3263.3683 EELEC = -27398.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10860000 TIME(PS) = 52720.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -18874.1117 EKtot = 4450.6582 EPtot = -23324.7699 BOND = 50.8156 ANGLE = 158.9646 DIHED = 116.4255 1-4 NB = 31.3345 1-4 EEL = 483.5471 VDWAALS = 3385.1002 EELEC = -27550.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 10870000 TIME(PS) = 52740.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18709.1730 EKtot = 4462.4453 EPtot = -23171.6183 BOND = 35.1012 ANGLE = 157.9266 DIHED = 108.8860 1-4 NB = 38.1086 1-4 EEL = 574.3411 VDWAALS = 3368.4464 EELEC = -27454.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10880000 TIME(PS) = 52760.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -18742.9527 EKtot = 4502.5371 EPtot = -23245.4898 BOND = 48.9057 ANGLE = 148.2210 DIHED = 108.9209 1-4 NB = 33.1004 1-4 EEL = 577.0038 VDWAALS = 3225.2384 EELEC = -27386.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10890000 TIME(PS) = 52780.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -18884.4799 EKtot = 4468.0366 EPtot = -23352.5166 BOND = 40.9346 ANGLE = 158.9998 DIHED = 108.9906 1-4 NB = 34.1130 1-4 EEL = 492.6628 VDWAALS = 3313.2965 EELEC = -27501.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10900000 TIME(PS) = 52800.000 TEMP(K) = 305.64 PRESS = 0.0 Etot = -18540.8141 EKtot = 4534.0278 EPtot = -23074.8419 BOND = 35.7763 ANGLE = 163.7330 DIHED = 109.2236 1-4 NB = 36.1278 1-4 EEL = 572.1039 VDWAALS = 3245.9662 EELEC = -27237.7728 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10910000 TIME(PS) = 52820.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -18704.0002 EKtot = 4453.4502 EPtot = -23157.4504 BOND = 44.6364 ANGLE = 157.3054 DIHED = 108.9873 1-4 NB = 40.8673 1-4 EEL = 521.4277 VDWAALS = 3276.9510 EELEC = -27307.6255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10920000 TIME(PS) = 52840.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -18626.9798 EKtot = 4494.2930 EPtot = -23121.2727 BOND = 45.7972 ANGLE = 148.9259 DIHED = 103.0641 1-4 NB = 35.7914 1-4 EEL = 543.3118 VDWAALS = 3385.2700 EELEC = -27383.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10930000 TIME(PS) = 52860.000 TEMP(K) = 305.78 PRESS = 0.0 Etot = -18791.8856 EKtot = 4536.0908 EPtot = -23327.9764 BOND = 48.7814 ANGLE = 137.2680 DIHED = 104.1081 1-4 NB = 40.1230 1-4 EEL = 488.2120 VDWAALS = 3358.0427 EELEC = -27504.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10940000 TIME(PS) = 52880.000 TEMP(K) = 296.11 PRESS = 0.0 Etot = -18898.2739 EKtot = 4392.6597 EPtot = -23290.9336 BOND = 49.1563 ANGLE = 163.0492 DIHED = 105.7878 1-4 NB = 36.9046 1-4 EEL = 519.0153 VDWAALS = 3265.7318 EELEC = -27430.5787 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10950000 TIME(PS) = 52900.000 TEMP(K) = 305.22 PRESS = 0.0 Etot = -18741.8419 EKtot = 4527.7295 EPtot = -23269.5714 BOND = 36.8184 ANGLE = 153.7037 DIHED = 108.1769 1-4 NB = 39.4042 1-4 EEL = 588.4375 VDWAALS = 3392.5213 EELEC = -27588.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10960000 TIME(PS) = 52920.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -18755.2194 EKtot = 4462.6328 EPtot = -23217.8522 BOND = 43.5722 ANGLE = 146.9079 DIHED = 111.5099 1-4 NB = 36.1787 1-4 EEL = 429.4473 VDWAALS = 3391.4663 EELEC = -27376.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10970000 TIME(PS) = 52940.000 TEMP(K) = 307.43 PRESS = 0.0 Etot = -18547.1072 EKtot = 4560.5034 EPtot = -23107.6107 BOND = 50.2455 ANGLE = 158.6025 DIHED = 108.0381 1-4 NB = 30.2729 1-4 EEL = 541.5421 VDWAALS = 3107.6178 EELEC = -27103.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10980000 TIME(PS) = 52960.000 TEMP(K) = 298.07 PRESS = 0.0 Etot = -18786.3704 EKtot = 4421.7563 EPtot = -23208.1268 BOND = 42.8894 ANGLE = 147.6386 DIHED = 103.7693 1-4 NB = 36.0464 1-4 EEL = 533.1948 VDWAALS = 3318.7357 EELEC = -27390.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 10990000 TIME(PS) = 52980.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -18719.7141 EKtot = 4494.6304 EPtot = -23214.3445 BOND = 52.5879 ANGLE = 152.9007 DIHED = 112.4858 1-4 NB = 32.4064 1-4 EEL = 493.3520 VDWAALS = 3176.8188 EELEC = -27234.8962 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11000000 TIME(PS) = 53000.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18855.4191 EKtot = 4462.4600 EPtot = -23317.8791 BOND = 40.2852 ANGLE = 135.6816 DIHED = 109.3884 1-4 NB = 37.1889 1-4 EEL = 483.0317 VDWAALS = 3408.1752 EELEC = -27531.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11010000 TIME(PS) = 53020.000 TEMP(K) = 298.81 PRESS = 0.0 Etot = -18906.8795 EKtot = 4432.6274 EPtot = -23339.5070 BOND = 39.3245 ANGLE = 154.9171 DIHED = 106.3381 1-4 NB = 39.6194 1-4 EEL = 536.3084 VDWAALS = 3246.7219 EELEC = -27462.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11020000 TIME(PS) = 53040.000 TEMP(K) = 304.96 PRESS = 0.0 Etot = -18776.8743 EKtot = 4523.8237 EPtot = -23300.6981 BOND = 39.0029 ANGLE = 164.4742 DIHED = 111.2091 1-4 NB = 34.5349 1-4 EEL = 486.7140 VDWAALS = 3318.8866 EELEC = -27455.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11030000 TIME(PS) = 53060.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -18762.8327 EKtot = 4480.1597 EPtot = -23242.9924 BOND = 44.8812 ANGLE = 154.3142 DIHED = 108.4787 1-4 NB = 38.3491 1-4 EEL = 546.9043 VDWAALS = 3263.9951 EELEC = -27399.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11040000 TIME(PS) = 53080.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -18797.9226 EKtot = 4481.2661 EPtot = -23279.1887 BOND = 50.9264 ANGLE = 155.9242 DIHED = 113.2362 1-4 NB = 41.0008 1-4 EEL = 546.8293 VDWAALS = 3305.0838 EELEC = -27492.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11050000 TIME(PS) = 53100.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -18760.9774 EKtot = 4499.5322 EPtot = -23260.5096 BOND = 40.6394 ANGLE = 145.5097 DIHED = 103.1158 1-4 NB = 35.0352 1-4 EEL = 553.5269 VDWAALS = 3372.4558 EELEC = -27510.7924 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11060000 TIME(PS) = 53120.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -18766.6766 EKtot = 4491.9609 EPtot = -23258.6376 BOND = 42.4450 ANGLE = 148.7591 DIHED = 111.6371 1-4 NB = 36.8369 1-4 EEL = 440.1842 VDWAALS = 3259.1530 EELEC = -27297.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11070000 TIME(PS) = 53140.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -18778.1360 EKtot = 4492.8838 EPtot = -23271.0198 BOND = 43.2215 ANGLE = 150.3590 DIHED = 110.9882 1-4 NB = 34.1212 1-4 EEL = 496.9154 VDWAALS = 3228.0112 EELEC = -27334.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11080000 TIME(PS) = 53160.000 TEMP(K) = 291.31 PRESS = 0.0 Etot = -19051.2187 EKtot = 4321.3433 EPtot = -23372.5620 BOND = 43.4863 ANGLE = 140.0156 DIHED = 104.6867 1-4 NB = 32.3379 1-4 EEL = 481.3971 VDWAALS = 3261.1562 EELEC = -27435.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11090000 TIME(PS) = 53180.000 TEMP(K) = 297.12 PRESS = 0.0 Etot = -18748.8811 EKtot = 4407.5933 EPtot = -23156.4743 BOND = 43.1322 ANGLE = 149.2299 DIHED = 110.1313 1-4 NB = 34.1843 1-4 EEL = 495.3408 VDWAALS = 3338.6439 EELEC = -27327.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11100000 TIME(PS) = 53200.000 TEMP(K) = 305.84 PRESS = 0.0 Etot = -18785.3205 EKtot = 4536.9766 EPtot = -23322.2971 BOND = 50.7331 ANGLE = 162.9106 DIHED = 114.6786 1-4 NB = 34.6007 1-4 EEL = 512.6681 VDWAALS = 3359.8187 EELEC = -27557.7070 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11110000 TIME(PS) = 53220.000 TEMP(K) = 299.18 PRESS = 0.0 Etot = -18769.4799 EKtot = 4438.0918 EPtot = -23207.5717 BOND = 51.9682 ANGLE = 160.6814 DIHED = 110.1818 1-4 NB = 34.3837 1-4 EEL = 525.0108 VDWAALS = 3148.3706 EELEC = -27238.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11120000 TIME(PS) = 53240.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -18739.8339 EKtot = 4454.6606 EPtot = -23194.4946 BOND = 42.8363 ANGLE = 140.9004 DIHED = 104.9375 1-4 NB = 36.0571 1-4 EEL = 541.7715 VDWAALS = 3460.6793 EELEC = -27521.6767 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11130000 TIME(PS) = 53260.000 TEMP(K) = 295.53 PRESS = 0.0 Etot = -18841.6126 EKtot = 4383.9868 EPtot = -23225.5995 BOND = 43.1963 ANGLE = 149.7065 DIHED = 120.1945 1-4 NB = 34.1024 1-4 EEL = 495.1913 VDWAALS = 3318.4559 EELEC = -27386.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11140000 TIME(PS) = 53280.000 TEMP(K) = 296.31 PRESS = 0.0 Etot = -18924.3992 EKtot = 4395.5981 EPtot = -23319.9973 BOND = 47.7924 ANGLE = 159.4067 DIHED = 112.0386 1-4 NB = 35.5423 1-4 EEL = 480.8578 VDWAALS = 3292.3100 EELEC = -27447.9452 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11150000 TIME(PS) = 53300.000 TEMP(K) = 297.38 PRESS = 0.0 Etot = -18941.5444 EKtot = 4411.4351 EPtot = -23352.9794 BOND = 36.9259 ANGLE = 153.7042 DIHED = 108.9918 1-4 NB = 32.1867 1-4 EEL = 493.1250 VDWAALS = 3340.0649 EELEC = -27517.9780 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11160000 TIME(PS) = 53320.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -18632.1558 EKtot = 4515.4136 EPtot = -23147.5694 BOND = 44.0241 ANGLE = 165.7789 DIHED = 105.6358 1-4 NB = 31.9616 1-4 EEL = 480.7384 VDWAALS = 3216.3853 EELEC = -27192.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11170000 TIME(PS) = 53340.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -18670.2504 EKtot = 4455.1240 EPtot = -23125.3744 BOND = 50.7150 ANGLE = 163.1226 DIHED = 113.5187 1-4 NB = 36.6506 1-4 EEL = 518.5425 VDWAALS = 3244.0310 EELEC = -27251.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11180000 TIME(PS) = 53360.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = -18852.8931 EKtot = 4517.5332 EPtot = -23370.4263 BOND = 47.3826 ANGLE = 141.9725 DIHED = 109.9276 1-4 NB = 36.7068 1-4 EEL = 483.8908 VDWAALS = 3123.0387 EELEC = -27313.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11190000 TIME(PS) = 53380.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -18681.7714 EKtot = 4508.1958 EPtot = -23189.9672 BOND = 52.7452 ANGLE = 155.9136 DIHED = 103.6617 1-4 NB = 39.2717 1-4 EEL = 493.4510 VDWAALS = 3136.5180 EELEC = -27171.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11200000 TIME(PS) = 53400.000 TEMP(K) = 297.83 PRESS = 0.0 Etot = -18740.8925 EKtot = 4418.1528 EPtot = -23159.0453 BOND = 47.1016 ANGLE = 150.3504 DIHED = 106.3030 1-4 NB = 34.8382 1-4 EEL = 543.5021 VDWAALS = 3389.9680 EELEC = -27431.1087 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11210000 TIME(PS) = 53420.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -18872.8300 EKtot = 4487.0068 EPtot = -23359.8368 BOND = 40.5331 ANGLE = 130.5349 DIHED = 106.9654 1-4 NB = 37.9789 1-4 EEL = 497.3928 VDWAALS = 3238.5863 EELEC = -27411.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11220000 TIME(PS) = 53440.000 TEMP(K) = 293.67 PRESS = 0.0 Etot = -18858.9242 EKtot = 4356.4873 EPtot = -23215.4115 BOND = 60.2069 ANGLE = 161.0263 DIHED = 115.9124 1-4 NB = 37.6164 1-4 EEL = 482.4018 VDWAALS = 3315.3230 EELEC = -27387.8984 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11230000 TIME(PS) = 53460.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -18732.9996 EKtot = 4444.9551 EPtot = -23177.9547 BOND = 44.9849 ANGLE = 148.8627 DIHED = 109.0170 1-4 NB = 33.3997 1-4 EEL = 520.6380 VDWAALS = 3126.9784 EELEC = -27161.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11240000 TIME(PS) = 53480.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -18614.5787 EKtot = 4485.6704 EPtot = -23100.2491 BOND = 52.7397 ANGLE = 150.5458 DIHED = 114.4134 1-4 NB = 36.8528 1-4 EEL = 528.8570 VDWAALS = 3188.0952 EELEC = -27171.7530 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11250000 TIME(PS) = 53500.000 TEMP(K) = 296.04 PRESS = 0.0 Etot = -18961.9943 EKtot = 4391.5020 EPtot = -23353.4963 BOND = 50.4792 ANGLE = 160.1085 DIHED = 114.2437 1-4 NB = 37.9757 1-4 EEL = 492.5153 VDWAALS = 3225.5652 EELEC = -27434.3839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11260000 TIME(PS) = 53520.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -18857.2564 EKtot = 4473.8506 EPtot = -23331.1070 BOND = 56.2810 ANGLE = 142.4385 DIHED = 110.5925 1-4 NB = 34.0037 1-4 EEL = 494.9592 VDWAALS = 3216.1814 EELEC = -27385.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11270000 TIME(PS) = 53540.000 TEMP(K) = 306.00 PRESS = 0.0 Etot = -18727.5258 EKtot = 4539.3203 EPtot = -23266.8461 BOND = 38.1176 ANGLE = 181.5309 DIHED = 109.1430 1-4 NB = 32.0170 1-4 EEL = 488.8106 VDWAALS = 3162.3088 EELEC = -27278.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11280000 TIME(PS) = 53560.000 TEMP(K) = 297.49 PRESS = 0.0 Etot = -18787.3006 EKtot = 4413.0938 EPtot = -23200.3943 BOND = 48.4781 ANGLE = 159.6906 DIHED = 117.4434 1-4 NB = 34.7469 1-4 EEL = 523.9815 VDWAALS = 3253.5710 EELEC = -27338.3058 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11290000 TIME(PS) = 53580.000 TEMP(K) = 297.96 PRESS = 0.0 Etot = -18873.7852 EKtot = 4420.0645 EPtot = -23293.8496 BOND = 37.5824 ANGLE = 145.2903 DIHED = 110.2004 1-4 NB = 37.7295 1-4 EEL = 493.8063 VDWAALS = 3228.6090 EELEC = -27347.0675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11300000 TIME(PS) = 53600.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -18621.1199 EKtot = 4477.7339 EPtot = -23098.8538 BOND = 41.8161 ANGLE = 155.1065 DIHED = 112.2903 1-4 NB = 39.4883 1-4 EEL = 497.6816 VDWAALS = 3140.9782 EELEC = -27086.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11310000 TIME(PS) = 53620.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -18767.8885 EKtot = 4488.8081 EPtot = -23256.6966 BOND = 37.7369 ANGLE = 159.0916 DIHED = 102.8680 1-4 NB = 38.0102 1-4 EEL = 532.8908 VDWAALS = 3201.8021 EELEC = -27329.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11320000 TIME(PS) = 53640.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -18760.7726 EKtot = 4488.0850 EPtot = -23248.8576 BOND = 50.8315 ANGLE = 165.8872 DIHED = 115.8351 1-4 NB = 35.0651 1-4 EEL = 489.7503 VDWAALS = 3185.5592 EELEC = -27291.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11330000 TIME(PS) = 53660.000 TEMP(K) = 295.83 PRESS = 0.0 Etot = -18886.3110 EKtot = 4388.4712 EPtot = -23274.7822 BOND = 49.9192 ANGLE = 151.6203 DIHED = 108.2382 1-4 NB = 33.9050 1-4 EEL = 527.4980 VDWAALS = 3115.8320 EELEC = -27261.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11340000 TIME(PS) = 53680.000 TEMP(K) = 296.92 PRESS = 0.0 Etot = -18946.5363 EKtot = 4404.5840 EPtot = -23351.1203 BOND = 41.9251 ANGLE = 155.9051 DIHED = 109.0338 1-4 NB = 38.1214 1-4 EEL = 496.7745 VDWAALS = 3395.4289 EELEC = -27588.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11350000 TIME(PS) = 53700.000 TEMP(K) = 292.83 PRESS = 0.0 Etot = -18917.0169 EKtot = 4343.9185 EPtot = -23260.9353 BOND = 49.2811 ANGLE = 158.8542 DIHED = 112.4667 1-4 NB = 35.1638 1-4 EEL = 494.2840 VDWAALS = 3405.7301 EELEC = -27516.7152 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11360000 TIME(PS) = 53720.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -18733.7515 EKtot = 4506.4819 EPtot = -23240.2334 BOND = 45.9156 ANGLE = 146.1518 DIHED = 107.5251 1-4 NB = 34.7447 1-4 EEL = 501.5805 VDWAALS = 3232.2758 EELEC = -27308.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11370000 TIME(PS) = 53740.000 TEMP(K) = 294.21 PRESS = 0.0 Etot = -18921.5507 EKtot = 4364.4043 EPtot = -23285.9550 BOND = 49.4935 ANGLE = 168.3583 DIHED = 109.9553 1-4 NB = 34.9134 1-4 EEL = 483.4770 VDWAALS = 3342.1993 EELEC = -27474.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 11380000 TIME(PS) = 53760.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -18893.8145 EKtot = 4469.0381 EPtot = -23362.8526 BOND = 50.0904 ANGLE = 147.0286 DIHED = 115.1404 1-4 NB = 34.2200 1-4 EEL = 484.9071 VDWAALS = 3305.6619 EELEC = -27499.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11390000 TIME(PS) = 53780.000 TEMP(K) = 306.30 PRESS = 0.0 Etot = -18736.5595 EKtot = 4543.8442 EPtot = -23280.4038 BOND = 49.7156 ANGLE = 145.0869 DIHED = 102.7922 1-4 NB = 35.9607 1-4 EEL = 491.0587 VDWAALS = 3214.1546 EELEC = -27319.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11400000 TIME(PS) = 53800.000 TEMP(K) = 307.41 PRESS = 0.0 Etot = -18567.9266 EKtot = 4560.2637 EPtot = -23128.1902 BOND = 58.6433 ANGLE = 155.7545 DIHED = 95.5065 1-4 NB = 37.2117 1-4 EEL = 461.4470 VDWAALS = 3153.1131 EELEC = -27089.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11410000 TIME(PS) = 53820.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -18874.7636 EKtot = 4462.9263 EPtot = -23337.6899 BOND = 44.3754 ANGLE = 154.2430 DIHED = 103.3605 1-4 NB = 37.6043 1-4 EEL = 535.4942 VDWAALS = 3141.6831 EELEC = -27354.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11420000 TIME(PS) = 53840.000 TEMP(K) = 298.94 PRESS = 0.0 Etot = -18685.4060 EKtot = 4434.5815 EPtot = -23119.9875 BOND = 55.9598 ANGLE = 150.6695 DIHED = 108.2630 1-4 NB = 31.1471 1-4 EEL = 576.1515 VDWAALS = 3150.6975 EELEC = -27192.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11430000 TIME(PS) = 53860.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -18749.1795 EKtot = 4457.9482 EPtot = -23207.1277 BOND = 44.7178 ANGLE = 153.4503 DIHED = 111.8532 1-4 NB = 36.7516 1-4 EEL = 537.3829 VDWAALS = 3286.4647 EELEC = -27377.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11440000 TIME(PS) = 53880.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -18740.5890 EKtot = 4487.2837 EPtot = -23227.8727 BOND = 38.6520 ANGLE = 150.6717 DIHED = 105.5909 1-4 NB = 34.6018 1-4 EEL = 575.2953 VDWAALS = 3175.1644 EELEC = -27307.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11450000 TIME(PS) = 53900.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -18869.3115 EKtot = 4470.5879 EPtot = -23339.8994 BOND = 44.0195 ANGLE = 152.3010 DIHED = 108.9416 1-4 NB = 37.4307 1-4 EEL = 541.0745 VDWAALS = 3365.5160 EELEC = -27589.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11460000 TIME(PS) = 53920.000 TEMP(K) = 305.55 PRESS = 0.0 Etot = -18766.9052 EKtot = 4532.6040 EPtot = -23299.5092 BOND = 36.4748 ANGLE = 157.1003 DIHED = 107.1366 1-4 NB = 33.5643 1-4 EEL = 422.1143 VDWAALS = 3163.2106 EELEC = -27219.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11470000 TIME(PS) = 53940.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -18812.1805 EKtot = 4471.7520 EPtot = -23283.9324 BOND = 34.3933 ANGLE = 147.6476 DIHED = 104.7345 1-4 NB = 41.0611 1-4 EEL = 485.3242 VDWAALS = 3176.7022 EELEC = -27273.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11480000 TIME(PS) = 53960.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -18988.1327 EKtot = 4416.1943 EPtot = -23404.3270 BOND = 47.6083 ANGLE = 163.8725 DIHED = 109.8827 1-4 NB = 35.8354 1-4 EEL = 528.6436 VDWAALS = 3276.9408 EELEC = -27567.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11490000 TIME(PS) = 53980.000 TEMP(K) = 297.32 PRESS = 0.0 Etot = -18851.2925 EKtot = 4410.6270 EPtot = -23261.9195 BOND = 48.0411 ANGLE = 155.8112 DIHED = 106.5242 1-4 NB = 34.1244 1-4 EEL = 568.4806 VDWAALS = 3294.0901 EELEC = -27468.9911 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11500000 TIME(PS) = 54000.000 TEMP(K) = 295.14 PRESS = 0.0 Etot = -18895.8213 EKtot = 4378.2373 EPtot = -23274.0586 BOND = 43.0062 ANGLE = 151.5339 DIHED = 105.7382 1-4 NB = 40.1524 1-4 EEL = 558.5121 VDWAALS = 3293.0878 EELEC = -27466.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11510000 TIME(PS) = 54020.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -18629.7197 EKtot = 4473.2925 EPtot = -23103.0122 BOND = 46.0428 ANGLE = 168.0214 DIHED = 127.0228 1-4 NB = 34.0707 1-4 EEL = 485.5514 VDWAALS = 3197.3534 EELEC = -27161.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11520000 TIME(PS) = 54040.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -18817.8892 EKtot = 4451.1084 EPtot = -23268.9976 BOND = 38.8294 ANGLE = 157.6455 DIHED = 109.6099 1-4 NB = 34.9465 1-4 EEL = 480.0188 VDWAALS = 3263.5332 EELEC = -27353.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11530000 TIME(PS) = 54060.000 TEMP(K) = 298.43 PRESS = 0.0 Etot = -18751.4117 EKtot = 4427.0620 EPtot = -23178.4737 BOND = 47.3927 ANGLE = 147.7745 DIHED = 115.8154 1-4 NB = 37.7034 1-4 EEL = 478.1178 VDWAALS = 3407.4828 EELEC = -27412.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11540000 TIME(PS) = 54080.000 TEMP(K) = 298.44 PRESS = 0.0 Etot = -18745.2879 EKtot = 4427.1040 EPtot = -23172.3919 BOND = 48.2778 ANGLE = 143.6194 DIHED = 101.8249 1-4 NB = 37.4326 1-4 EEL = 571.0576 VDWAALS = 3322.0768 EELEC = -27396.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11550000 TIME(PS) = 54100.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -18750.7211 EKtot = 4491.7051 EPtot = -23242.4262 BOND = 41.5329 ANGLE = 158.6269 DIHED = 107.7184 1-4 NB = 37.1292 1-4 EEL = 426.2178 VDWAALS = 3311.0595 EELEC = -27324.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11560000 TIME(PS) = 54120.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -18580.4185 EKtot = 4465.6421 EPtot = -23046.0606 BOND = 46.1263 ANGLE = 160.5243 DIHED = 106.4500 1-4 NB = 39.4715 1-4 EEL = 530.7755 VDWAALS = 3274.2291 EELEC = -27203.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11570000 TIME(PS) = 54140.000 TEMP(K) = 297.88 PRESS = 0.0 Etot = -18770.1893 EKtot = 4418.9292 EPtot = -23189.1185 BOND = 51.8134 ANGLE = 158.5511 DIHED = 109.8587 1-4 NB = 37.2031 1-4 EEL = 543.3871 VDWAALS = 3148.3868 EELEC = -27238.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11580000 TIME(PS) = 54160.000 TEMP(K) = 296.99 PRESS = 0.0 Etot = -18921.3354 EKtot = 4405.6763 EPtot = -23327.0116 BOND = 43.4584 ANGLE = 176.4838 DIHED = 118.4869 1-4 NB = 33.5376 1-4 EEL = 429.7006 VDWAALS = 3368.7526 EELEC = -27497.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11590000 TIME(PS) = 54180.000 TEMP(K) = 305.66 PRESS = 0.0 Etot = -18644.9943 EKtot = 4534.2744 EPtot = -23179.2687 BOND = 48.7345 ANGLE = 148.4867 DIHED = 119.6449 1-4 NB = 38.0548 1-4 EEL = 494.1259 VDWAALS = 3234.5783 EELEC = -27262.8940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11600000 TIME(PS) = 54200.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -18852.6319 EKtot = 4512.1865 EPtot = -23364.8184 BOND = 50.4211 ANGLE = 164.8920 DIHED = 108.8717 1-4 NB = 44.6083 1-4 EEL = 535.0612 VDWAALS = 3257.8410 EELEC = -27526.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11610000 TIME(PS) = 54220.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -18817.3977 EKtot = 4465.5952 EPtot = -23282.9929 BOND = 48.1768 ANGLE = 156.0184 DIHED = 115.7498 1-4 NB = 39.3112 1-4 EEL = 488.7438 VDWAALS = 3203.7209 EELEC = -27334.7136 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11620000 TIME(PS) = 54240.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -18654.3458 EKtot = 4476.3237 EPtot = -23130.6696 BOND = 43.3481 ANGLE = 157.3744 DIHED = 109.6899 1-4 NB = 38.8632 1-4 EEL = 495.3663 VDWAALS = 3142.8806 EELEC = -27118.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11630000 TIME(PS) = 54260.000 TEMP(K) = 296.29 PRESS = 0.0 Etot = -18985.9286 EKtot = 4395.2988 EPtot = -23381.2274 BOND = 52.0357 ANGLE = 149.8905 DIHED = 111.5991 1-4 NB = 34.6788 1-4 EEL = 502.8687 VDWAALS = 3173.7057 EELEC = -27406.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11640000 TIME(PS) = 54280.000 TEMP(K) = 292.86 PRESS = 0.0 Etot = -18870.4774 EKtot = 4344.3374 EPtot = -23214.8148 BOND = 38.1157 ANGLE = 149.1409 DIHED = 107.1696 1-4 NB = 38.9935 1-4 EEL = 533.8433 VDWAALS = 3226.9182 EELEC = -27308.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11650000 TIME(PS) = 54300.000 TEMP(K) = 297.01 PRESS = 0.0 Etot = -18838.3362 EKtot = 4405.9570 EPtot = -23244.2933 BOND = 42.5676 ANGLE = 147.8821 DIHED = 109.2282 1-4 NB = 39.7051 1-4 EEL = 536.7076 VDWAALS = 3273.1060 EELEC = -27393.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11660000 TIME(PS) = 54320.000 TEMP(K) = 296.75 PRESS = 0.0 Etot = -18869.8166 EKtot = 4402.0630 EPtot = -23271.8795 BOND = 39.8806 ANGLE = 156.3484 DIHED = 110.9039 1-4 NB = 33.1242 1-4 EEL = 521.0439 VDWAALS = 3328.8516 EELEC = -27462.0321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11670000 TIME(PS) = 54340.000 TEMP(K) = 297.05 PRESS = 0.0 Etot = -18716.8403 EKtot = 4406.5312 EPtot = -23123.3716 BOND = 50.4084 ANGLE = 162.2456 DIHED = 102.8808 1-4 NB = 36.8815 1-4 EEL = 580.3187 VDWAALS = 3270.0154 EELEC = -27326.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11680000 TIME(PS) = 54360.000 TEMP(K) = 297.06 PRESS = 0.0 Etot = -18817.5295 EKtot = 4406.6851 EPtot = -23224.2145 BOND = 44.8860 ANGLE = 158.3335 DIHED = 105.3948 1-4 NB = 37.9416 1-4 EEL = 491.5925 VDWAALS = 3168.6439 EELEC = -27231.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11690000 TIME(PS) = 54380.000 TEMP(K) = 296.75 PRESS = 0.0 Etot = -18790.4391 EKtot = 4402.0493 EPtot = -23192.4884 BOND = 59.4557 ANGLE = 167.1262 DIHED = 120.5195 1-4 NB = 38.4475 1-4 EEL = 433.7091 VDWAALS = 3219.1696 EELEC = -27230.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11700000 TIME(PS) = 54400.000 TEMP(K) = 299.18 PRESS = 0.0 Etot = -18625.4946 EKtot = 4438.2080 EPtot = -23063.7026 BOND = 44.5743 ANGLE = 136.3161 DIHED = 121.4500 1-4 NB = 39.6459 1-4 EEL = 502.7373 VDWAALS = 3195.5630 EELEC = -27103.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11710000 TIME(PS) = 54420.000 TEMP(K) = 295.38 PRESS = 0.0 Etot = -18950.2136 EKtot = 4381.7427 EPtot = -23331.9562 BOND = 47.6282 ANGLE = 160.9495 DIHED = 115.9427 1-4 NB = 35.2803 1-4 EEL = 491.0570 VDWAALS = 3204.3784 EELEC = -27387.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11720000 TIME(PS) = 54440.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -18825.3089 EKtot = 4509.1689 EPtot = -23334.4779 BOND = 47.4821 ANGLE = 152.1750 DIHED = 114.4579 1-4 NB = 37.3012 1-4 EEL = 531.8431 VDWAALS = 3147.1298 EELEC = -27364.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11730000 TIME(PS) = 54460.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -18739.0964 EKtot = 4462.8901 EPtot = -23201.9866 BOND = 49.4905 ANGLE = 152.0301 DIHED = 111.0590 1-4 NB = 30.0936 1-4 EEL = 523.1431 VDWAALS = 3407.4323 EELEC = -27475.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11740000 TIME(PS) = 54480.000 TEMP(K) = 298.33 PRESS = 0.0 Etot = -18709.6785 EKtot = 4425.5420 EPtot = -23135.2204 BOND = 51.4221 ANGLE = 158.4402 DIHED = 106.6567 1-4 NB = 39.5742 1-4 EEL = 487.3984 VDWAALS = 3174.5027 EELEC = -27153.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11750000 TIME(PS) = 54500.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -18703.5622 EKtot = 4516.9453 EPtot = -23220.5075 BOND = 48.9184 ANGLE = 153.8331 DIHED = 118.5468 1-4 NB = 35.6393 1-4 EEL = 542.8284 VDWAALS = 3247.2883 EELEC = -27367.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11760000 TIME(PS) = 54520.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -18773.5970 EKtot = 4492.5332 EPtot = -23266.1302 BOND = 45.7632 ANGLE = 160.0506 DIHED = 108.1576 1-4 NB = 33.7681 1-4 EEL = 523.0507 VDWAALS = 3269.1045 EELEC = -27406.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11770000 TIME(PS) = 54540.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -18824.2097 EKtot = 4461.4316 EPtot = -23285.6414 BOND = 42.2910 ANGLE = 152.6497 DIHED = 113.5718 1-4 NB = 36.6930 1-4 EEL = 477.4209 VDWAALS = 3287.3108 EELEC = -27395.5787 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11780000 TIME(PS) = 54560.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -18663.8449 EKtot = 4448.1108 EPtot = -23111.9558 BOND = 51.0607 ANGLE = 150.5189 DIHED = 119.4658 1-4 NB = 31.8015 1-4 EEL = 467.1218 VDWAALS = 3257.5962 EELEC = -27189.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11790000 TIME(PS) = 54580.000 TEMP(K) = 295.43 PRESS = 0.0 Etot = -18734.9263 EKtot = 4382.5771 EPtot = -23117.5034 BOND = 41.9192 ANGLE = 144.2414 DIHED = 114.4727 1-4 NB = 37.1889 1-4 EEL = 514.0918 VDWAALS = 3260.8242 EELEC = -27230.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11800000 TIME(PS) = 54600.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -18759.9753 EKtot = 4458.2163 EPtot = -23218.1916 BOND = 46.3997 ANGLE = 141.3767 DIHED = 111.6274 1-4 NB = 35.3736 1-4 EEL = 425.1545 VDWAALS = 3200.9768 EELEC = -27179.1003 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11810000 TIME(PS) = 54620.000 TEMP(K) = 295.89 PRESS = 0.0 Etot = -18821.8022 EKtot = 4389.4014 EPtot = -23211.2036 BOND = 40.4992 ANGLE = 147.0905 DIHED = 115.9088 1-4 NB = 39.9191 1-4 EEL = 523.9187 VDWAALS = 3362.6846 EELEC = -27441.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11820000 TIME(PS) = 54640.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -18907.8071 EKtot = 4465.1255 EPtot = -23372.9325 BOND = 53.2764 ANGLE = 156.5917 DIHED = 107.8461 1-4 NB = 42.9457 1-4 EEL = 474.7961 VDWAALS = 3318.2694 EELEC = -27526.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11830000 TIME(PS) = 54660.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -18694.1153 EKtot = 4449.4702 EPtot = -23143.5855 BOND = 45.8334 ANGLE = 153.5182 DIHED = 108.8311 1-4 NB = 35.9215 1-4 EEL = 528.4209 VDWAALS = 3255.3348 EELEC = -27271.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11840000 TIME(PS) = 54680.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -18847.3132 EKtot = 4456.7534 EPtot = -23304.0666 BOND = 46.9065 ANGLE = 165.7400 DIHED = 109.2645 1-4 NB = 37.2192 1-4 EEL = 521.3625 VDWAALS = 3254.6417 EELEC = -27439.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11850000 TIME(PS) = 54700.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -18904.6562 EKtot = 4455.4419 EPtot = -23360.0981 BOND = 57.2792 ANGLE = 152.1398 DIHED = 111.3629 1-4 NB = 33.3956 1-4 EEL = 519.1877 VDWAALS = 3424.3241 EELEC = -27657.7874 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11860000 TIME(PS) = 54720.000 TEMP(K) = 297.10 PRESS = 0.0 Etot = -18853.1742 EKtot = 4407.3608 EPtot = -23260.5350 BOND = 35.0662 ANGLE = 152.6094 DIHED = 119.1117 1-4 NB = 33.9723 1-4 EEL = 531.6724 VDWAALS = 3200.6011 EELEC = -27333.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11870000 TIME(PS) = 54740.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -18833.2296 EKtot = 4480.7510 EPtot = -23313.9806 BOND = 44.1506 ANGLE = 148.2611 DIHED = 110.7386 1-4 NB = 37.2515 1-4 EEL = 488.1130 VDWAALS = 3291.0676 EELEC = -27433.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11880000 TIME(PS) = 54760.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -18749.1786 EKtot = 4498.6738 EPtot = -23247.8524 BOND = 38.8718 ANGLE = 155.9852 DIHED = 110.7258 1-4 NB = 35.3320 1-4 EEL = 511.5059 VDWAALS = 3140.4344 EELEC = -27240.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 11890000 TIME(PS) = 54780.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -18754.9284 EKtot = 4451.9927 EPtot = -23206.9210 BOND = 42.4255 ANGLE = 158.2792 DIHED = 112.1878 1-4 NB = 39.7189 1-4 EEL = 481.6366 VDWAALS = 3198.8731 EELEC = -27240.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11900000 TIME(PS) = 54800.000 TEMP(K) = 308.78 PRESS = 0.0 Etot = -18857.8406 EKtot = 4580.6074 EPtot = -23438.4480 BOND = 44.1355 ANGLE = 160.1081 DIHED = 109.6498 1-4 NB = 39.0682 1-4 EEL = 493.0178 VDWAALS = 3362.8678 EELEC = -27647.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11910000 TIME(PS) = 54820.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -18635.4638 EKtot = 4454.9312 EPtot = -23090.3950 BOND = 48.0876 ANGLE = 146.7789 DIHED = 114.5822 1-4 NB = 37.9617 1-4 EEL = 515.9575 VDWAALS = 3241.0064 EELEC = -27194.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11920000 TIME(PS) = 54840.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -18844.4203 EKtot = 4462.6396 EPtot = -23307.0600 BOND = 42.5255 ANGLE = 143.3016 DIHED = 109.1092 1-4 NB = 37.7707 1-4 EEL = 480.2873 VDWAALS = 3169.9456 EELEC = -27289.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11930000 TIME(PS) = 54860.000 TEMP(K) = 304.74 PRESS = 0.0 Etot = -18622.6393 EKtot = 4520.6489 EPtot = -23143.2882 BOND = 47.6649 ANGLE = 160.7395 DIHED = 125.9203 1-4 NB = 38.0854 1-4 EEL = 479.7823 VDWAALS = 3318.3944 EELEC = -27313.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11940000 TIME(PS) = 54880.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -18882.8573 EKtot = 4461.5879 EPtot = -23344.4452 BOND = 36.5304 ANGLE = 146.9220 DIHED = 112.9110 1-4 NB = 38.0119 1-4 EEL = 495.5438 VDWAALS = 3214.1938 EELEC = -27388.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11950000 TIME(PS) = 54900.000 TEMP(K) = 305.62 PRESS = 0.0 Etot = -18796.4828 EKtot = 4533.7207 EPtot = -23330.2035 BOND = 40.8081 ANGLE = 158.8317 DIHED = 119.8275 1-4 NB = 36.2638 1-4 EEL = 488.1832 VDWAALS = 3329.5224 EELEC = -27503.6403 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11960000 TIME(PS) = 54920.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -18807.3788 EKtot = 4473.3613 EPtot = -23280.7401 BOND = 56.0017 ANGLE = 145.8733 DIHED = 114.8741 1-4 NB = 36.8734 1-4 EEL = 494.9292 VDWAALS = 3313.6752 EELEC = -27442.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11970000 TIME(PS) = 54940.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -18755.2875 EKtot = 4449.6440 EPtot = -23204.9316 BOND = 43.0354 ANGLE = 173.7276 DIHED = 112.0533 1-4 NB = 39.3678 1-4 EEL = 511.1730 VDWAALS = 3279.7204 EELEC = -27364.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11980000 TIME(PS) = 54960.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -18679.0196 EKtot = 4508.2959 EPtot = -23187.3155 BOND = 58.0812 ANGLE = 131.3455 DIHED = 113.9632 1-4 NB = 40.5535 1-4 EEL = 496.8049 VDWAALS = 3202.5696 EELEC = -27230.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 11990000 TIME(PS) = 54980.000 TEMP(K) = 298.57 PRESS = 0.0 Etot = -18877.7996 EKtot = 4429.1377 EPtot = -23306.9373 BOND = 42.3067 ANGLE = 160.5582 DIHED = 109.2680 1-4 NB = 34.8390 1-4 EEL = 484.3926 VDWAALS = 3375.6164 EELEC = -27513.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12000000 TIME(PS) = 55000.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -18806.5118 EKtot = 4472.2354 EPtot = -23278.7472 BOND = 49.9908 ANGLE = 156.8480 DIHED = 115.1805 1-4 NB = 31.5008 1-4 EEL = 484.3051 VDWAALS = 3246.7270 EELEC = -27363.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12010000 TIME(PS) = 55020.000 TEMP(K) = 296.90 PRESS = 0.0 Etot = -18886.9738 EKtot = 4404.2554 EPtot = -23291.2292 BOND = 43.5626 ANGLE = 161.4463 DIHED = 110.1605 1-4 NB = 39.1438 1-4 EEL = 491.3140 VDWAALS = 3299.3096 EELEC = -27436.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12020000 TIME(PS) = 55040.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -18815.8779 EKtot = 4467.5132 EPtot = -23283.3911 BOND = 40.8221 ANGLE = 161.4073 DIHED = 109.4948 1-4 NB = 31.4016 1-4 EEL = 522.9064 VDWAALS = 3305.2383 EELEC = -27454.6615 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12030000 TIME(PS) = 55060.000 TEMP(K) = 296.77 PRESS = 0.0 Etot = -18756.1175 EKtot = 4402.4307 EPtot = -23158.5482 BOND = 41.7401 ANGLE = 169.4340 DIHED = 112.3177 1-4 NB = 40.2869 1-4 EEL = 516.2624 VDWAALS = 3294.8460 EELEC = -27333.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12040000 TIME(PS) = 55080.000 TEMP(K) = 299.30 PRESS = 0.0 Etot = -18756.3189 EKtot = 4440.0000 EPtot = -23196.3189 BOND = 41.8359 ANGLE = 158.3721 DIHED = 107.4609 1-4 NB = 38.2823 1-4 EEL = 481.8178 VDWAALS = 3305.0299 EELEC = -27329.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12050000 TIME(PS) = 55100.000 TEMP(K) = 308.80 PRESS = 0.0 Etot = -18647.6614 EKtot = 4580.8760 EPtot = -23228.5373 BOND = 49.8413 ANGLE = 143.8351 DIHED = 114.9339 1-4 NB = 33.9548 1-4 EEL = 430.0398 VDWAALS = 3134.4397 EELEC = -27135.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12060000 TIME(PS) = 55120.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -18777.4118 EKtot = 4477.7710 EPtot = -23255.1828 BOND = 40.7380 ANGLE = 156.5657 DIHED = 111.5912 1-4 NB = 38.7808 1-4 EEL = 519.6151 VDWAALS = 3279.5790 EELEC = -27402.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12070000 TIME(PS) = 55140.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -18766.5946 EKtot = 4484.7100 EPtot = -23251.3046 BOND = 46.9679 ANGLE = 169.4479 DIHED = 120.1127 1-4 NB = 35.9910 1-4 EEL = 482.7303 VDWAALS = 3265.1754 EELEC = -27371.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12080000 TIME(PS) = 55160.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -18805.0957 EKtot = 4450.8467 EPtot = -23255.9424 BOND = 50.4511 ANGLE = 153.5407 DIHED = 114.3459 1-4 NB = 39.5271 1-4 EEL = 488.0352 VDWAALS = 3269.6260 EELEC = -27371.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12090000 TIME(PS) = 55180.000 TEMP(K) = 305.11 PRESS = 0.0 Etot = -18735.4334 EKtot = 4526.0620 EPtot = -23261.4954 BOND = 43.7607 ANGLE = 141.3832 DIHED = 111.4265 1-4 NB = 35.9819 1-4 EEL = 493.4789 VDWAALS = 3298.5665 EELEC = -27386.0930 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12100000 TIME(PS) = 55200.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -18804.8695 EKtot = 4464.7119 EPtot = -23269.5814 BOND = 45.4952 ANGLE = 153.5998 DIHED = 113.7579 1-4 NB = 32.7396 1-4 EEL = 526.2314 VDWAALS = 3269.7276 EELEC = -27411.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12110000 TIME(PS) = 55220.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -18775.3316 EKtot = 4488.9878 EPtot = -23264.3194 BOND = 55.5562 ANGLE = 142.8713 DIHED = 107.2932 1-4 NB = 33.7228 1-4 EEL = 488.9696 VDWAALS = 3154.8358 EELEC = -27247.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12120000 TIME(PS) = 55240.000 TEMP(K) = 296.51 PRESS = 0.0 Etot = -18928.2592 EKtot = 4398.5117 EPtot = -23326.7709 BOND = 53.6209 ANGLE = 146.0720 DIHED = 110.6107 1-4 NB = 37.0585 1-4 EEL = 494.1867 VDWAALS = 3153.9659 EELEC = -27322.2856 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12130000 TIME(PS) = 55260.000 TEMP(K) = 304.77 PRESS = 0.0 Etot = -18866.9111 EKtot = 4521.0645 EPtot = -23387.9755 BOND = 42.1485 ANGLE = 136.8292 DIHED = 109.8792 1-4 NB = 39.1636 1-4 EEL = 532.5936 VDWAALS = 3216.0923 EELEC = -27464.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12140000 TIME(PS) = 55280.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -18792.1842 EKtot = 4472.3447 EPtot = -23264.5289 BOND = 45.6459 ANGLE = 150.4126 DIHED = 112.8972 1-4 NB = 34.0886 1-4 EEL = 502.6206 VDWAALS = 3238.9230 EELEC = -27349.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12150000 TIME(PS) = 55300.000 TEMP(K) = 307.63 PRESS = 0.0 Etot = -18626.2693 EKtot = 4563.4380 EPtot = -23189.7073 BOND = 52.5536 ANGLE = 158.3153 DIHED = 115.5372 1-4 NB = 37.8733 1-4 EEL = 492.7880 VDWAALS = 3176.5599 EELEC = -27223.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12160000 TIME(PS) = 55320.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -18790.0299 EKtot = 4495.6240 EPtot = -23285.6539 BOND = 48.8506 ANGLE = 149.6622 DIHED = 116.6810 1-4 NB = 36.0539 1-4 EEL = 485.1721 VDWAALS = 3267.8766 EELEC = -27389.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12170000 TIME(PS) = 55340.000 TEMP(K) = 299.27 PRESS = 0.0 Etot = -18714.6844 EKtot = 4439.4424 EPtot = -23154.1268 BOND = 43.5976 ANGLE = 155.9629 DIHED = 113.5110 1-4 NB = 40.9852 1-4 EEL = 490.0216 VDWAALS = 3331.6178 EELEC = -27329.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12180000 TIME(PS) = 55360.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -18858.9246 EKtot = 4498.0518 EPtot = -23356.9763 BOND = 42.1504 ANGLE = 142.2164 DIHED = 115.9409 1-4 NB = 33.9644 1-4 EEL = 491.6944 VDWAALS = 3390.6048 EELEC = -27573.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12190000 TIME(PS) = 55380.000 TEMP(K) = 298.69 PRESS = 0.0 Etot = -18800.4867 EKtot = 4430.9102 EPtot = -23231.3969 BOND = 43.6800 ANGLE = 175.7655 DIHED = 113.0906 1-4 NB = 37.3989 1-4 EEL = 516.8891 VDWAALS = 3456.1217 EELEC = -27574.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12200000 TIME(PS) = 55400.000 TEMP(K) = 295.67 PRESS = 0.0 Etot = -18877.5360 EKtot = 4386.0649 EPtot = -23263.6010 BOND = 45.9611 ANGLE = 147.9223 DIHED = 117.8485 1-4 NB = 36.6369 1-4 EEL = 522.6231 VDWAALS = 3346.5657 EELEC = -27481.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12210000 TIME(PS) = 55420.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -18705.7911 EKtot = 4461.6338 EPtot = -23167.4249 BOND = 46.9061 ANGLE = 167.5543 DIHED = 121.0262 1-4 NB = 34.3015 1-4 EEL = 459.7330 VDWAALS = 3178.6335 EELEC = -27175.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12220000 TIME(PS) = 55440.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -18811.0161 EKtot = 4473.6895 EPtot = -23284.7056 BOND = 54.9426 ANGLE = 160.0705 DIHED = 108.7172 1-4 NB = 41.7457 1-4 EEL = 488.0253 VDWAALS = 3099.6507 EELEC = -27237.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12230000 TIME(PS) = 55460.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -18716.5922 EKtot = 4513.7090 EPtot = -23230.3012 BOND = 46.7246 ANGLE = 165.8420 DIHED = 114.0573 1-4 NB = 33.9459 1-4 EEL = 495.1736 VDWAALS = 3360.8261 EELEC = -27446.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12240000 TIME(PS) = 55480.000 TEMP(K) = 297.57 PRESS = 0.0 Etot = -18830.4121 EKtot = 4414.2534 EPtot = -23244.6655 BOND = 44.3099 ANGLE = 147.0480 DIHED = 116.6005 1-4 NB = 38.6079 1-4 EEL = 472.7977 VDWAALS = 3287.8041 EELEC = -27351.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12250000 TIME(PS) = 55500.000 TEMP(K) = 299.08 PRESS = 0.0 Etot = -18840.6515 EKtot = 4436.6587 EPtot = -23277.3102 BOND = 49.7246 ANGLE = 168.2709 DIHED = 111.5579 1-4 NB = 34.5469 1-4 EEL = 481.5984 VDWAALS = 3227.8849 EELEC = -27350.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12260000 TIME(PS) = 55520.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -18763.5262 EKtot = 4473.6938 EPtot = -23237.2201 BOND = 52.8769 ANGLE = 146.7123 DIHED = 112.9977 1-4 NB = 33.7860 1-4 EEL = 485.7500 VDWAALS = 3236.9953 EELEC = -27306.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12270000 TIME(PS) = 55540.000 TEMP(K) = 298.77 PRESS = 0.0 Etot = -18815.8895 EKtot = 4432.0015 EPtot = -23247.8909 BOND = 48.9467 ANGLE = 148.8892 DIHED = 108.8937 1-4 NB = 35.0183 1-4 EEL = 514.8293 VDWAALS = 3203.9178 EELEC = -27308.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12280000 TIME(PS) = 55560.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -18764.4283 EKtot = 4451.0977 EPtot = -23215.5260 BOND = 39.0207 ANGLE = 158.5962 DIHED = 116.0004 1-4 NB = 37.6360 1-4 EEL = 531.2728 VDWAALS = 3227.8953 EELEC = -27325.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12290000 TIME(PS) = 55580.000 TEMP(K) = 304.96 PRESS = 0.0 Etot = -18746.4493 EKtot = 4523.8213 EPtot = -23270.2706 BOND = 51.3685 ANGLE = 149.4689 DIHED = 124.5610 1-4 NB = 34.6299 1-4 EEL = 512.5688 VDWAALS = 3317.2662 EELEC = -27460.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12300000 TIME(PS) = 55600.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -18859.0660 EKtot = 4449.6162 EPtot = -23308.6822 BOND = 37.9269 ANGLE = 176.6497 DIHED = 111.9500 1-4 NB = 35.4918 1-4 EEL = 436.6253 VDWAALS = 3277.4050 EELEC = -27384.7309 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12310000 TIME(PS) = 55620.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -18688.8595 EKtot = 4457.8643 EPtot = -23146.7237 BOND = 48.8392 ANGLE = 170.6778 DIHED = 116.3612 1-4 NB = 34.3550 1-4 EEL = 512.8556 VDWAALS = 3167.2016 EELEC = -27197.0142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12320000 TIME(PS) = 55640.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -18836.2157 EKtot = 4495.8110 EPtot = -23332.0267 BOND = 59.8735 ANGLE = 150.3575 DIHED = 111.7225 1-4 NB = 34.8795 1-4 EEL = 519.2370 VDWAALS = 3242.7328 EELEC = -27450.8296 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12330000 TIME(PS) = 55660.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -18757.0161 EKtot = 4452.3901 EPtot = -23209.4062 BOND = 42.1484 ANGLE = 168.4224 DIHED = 108.0957 1-4 NB = 32.9653 1-4 EEL = 468.2024 VDWAALS = 3193.2973 EELEC = -27222.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12340000 TIME(PS) = 55680.000 TEMP(K) = 292.87 PRESS = 0.0 Etot = -18925.8739 EKtot = 4344.5020 EPtot = -23270.3759 BOND = 38.7463 ANGLE = 147.5749 DIHED = 113.9346 1-4 NB = 34.3491 1-4 EEL = 382.4003 VDWAALS = 3179.9305 EELEC = -27167.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12350000 TIME(PS) = 55700.000 TEMP(K) = 306.14 PRESS = 0.0 Etot = -18742.0959 EKtot = 4541.4360 EPtot = -23283.5319 BOND = 41.1835 ANGLE = 157.4632 DIHED = 112.5144 1-4 NB = 39.1444 1-4 EEL = 496.6240 VDWAALS = 3419.9293 EELEC = -27550.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12360000 TIME(PS) = 55720.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -18713.3687 EKtot = 4470.9609 EPtot = -23184.3297 BOND = 51.9666 ANGLE = 161.6264 DIHED = 114.5539 1-4 NB = 32.3840 1-4 EEL = 487.1883 VDWAALS = 3230.8105 EELEC = -27262.8593 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12370000 TIME(PS) = 55740.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -18794.1233 EKtot = 4475.8242 EPtot = -23269.9475 BOND = 41.5642 ANGLE = 179.3627 DIHED = 126.9850 1-4 NB = 33.3717 1-4 EEL = 520.0635 VDWAALS = 3274.3745 EELEC = -27445.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12380000 TIME(PS) = 55760.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -18770.0356 EKtot = 4458.0967 EPtot = -23228.1323 BOND = 43.5213 ANGLE = 148.9518 DIHED = 106.2110 1-4 NB = 37.8333 1-4 EEL = 531.9884 VDWAALS = 3321.4121 EELEC = -27418.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12390000 TIME(PS) = 55780.000 TEMP(K) = 299.46 PRESS = 0.0 Etot = -18906.3691 EKtot = 4442.2754 EPtot = -23348.6445 BOND = 55.0256 ANGLE = 164.9907 DIHED = 105.2397 1-4 NB = 32.9543 1-4 EEL = 475.7662 VDWAALS = 3312.5398 EELEC = -27495.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12400000 TIME(PS) = 55800.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -18734.3509 EKtot = 4461.5620 EPtot = -23195.9129 BOND = 44.0163 ANGLE = 167.6760 DIHED = 113.8515 1-4 NB = 35.5667 1-4 EEL = 488.5042 VDWAALS = 3172.6346 EELEC = -27218.1622 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12410000 TIME(PS) = 55820.000 TEMP(K) = 306.52 PRESS = 0.0 Etot = -18756.2822 EKtot = 4547.0186 EPtot = -23303.3007 BOND = 41.4763 ANGLE = 146.1001 DIHED = 110.9000 1-4 NB = 37.3101 1-4 EEL = 531.0507 VDWAALS = 3319.5789 EELEC = -27489.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12420000 TIME(PS) = 55840.000 TEMP(K) = 295.36 PRESS = 0.0 Etot = -18913.5400 EKtot = 4381.4956 EPtot = -23295.0356 BOND = 39.7974 ANGLE = 143.5476 DIHED = 112.5466 1-4 NB = 38.7461 1-4 EEL = 518.7158 VDWAALS = 3326.8876 EELEC = -27475.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12430000 TIME(PS) = 55860.000 TEMP(K) = 293.47 PRESS = 0.0 Etot = -18870.6190 EKtot = 4353.4238 EPtot = -23224.0428 BOND = 60.1953 ANGLE = 160.7673 DIHED = 107.7663 1-4 NB = 34.9986 1-4 EEL = 478.3318 VDWAALS = 3291.0069 EELEC = -27357.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12440000 TIME(PS) = 55880.000 TEMP(K) = 295.30 PRESS = 0.0 Etot = -18812.8879 EKtot = 4380.6265 EPtot = -23193.5143 BOND = 43.8317 ANGLE = 167.5041 DIHED = 112.9837 1-4 NB = 30.7039 1-4 EEL = 516.6748 VDWAALS = 3192.1451 EELEC = -27257.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12450000 TIME(PS) = 55900.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -18833.0520 EKtot = 4488.3291 EPtot = -23321.3811 BOND = 47.5673 ANGLE = 152.8747 DIHED = 113.2587 1-4 NB = 32.8370 1-4 EEL = 528.9562 VDWAALS = 3233.5725 EELEC = -27430.4474 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12460000 TIME(PS) = 55920.000 TEMP(K) = 307.39 PRESS = 0.0 Etot = -18777.0400 EKtot = 4559.9370 EPtot = -23336.9770 BOND = 42.9091 ANGLE = 152.9140 DIHED = 109.6398 1-4 NB = 40.3151 1-4 EEL = 428.9934 VDWAALS = 3262.3061 EELEC = -27374.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12470000 TIME(PS) = 55940.000 TEMP(K) = 292.41 PRESS = 0.0 Etot = -18981.9581 EKtot = 4337.7627 EPtot = -23319.7208 BOND = 35.1780 ANGLE = 159.7750 DIHED = 118.3171 1-4 NB = 37.2788 1-4 EEL = 572.9132 VDWAALS = 3225.3863 EELEC = -27468.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 12480000 TIME(PS) = 55960.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -18859.2120 EKtot = 4451.0356 EPtot = -23310.2477 BOND = 43.6167 ANGLE = 155.7935 DIHED = 116.3798 1-4 NB = 35.8621 1-4 EEL = 524.1000 VDWAALS = 3227.4200 EELEC = -27413.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12490000 TIME(PS) = 55980.000 TEMP(K) = 306.35 PRESS = 0.0 Etot = -18765.8136 EKtot = 4544.5562 EPtot = -23310.3698 BOND = 43.1870 ANGLE = 142.0316 DIHED = 117.9702 1-4 NB = 45.5014 1-4 EEL = 514.5226 VDWAALS = 3194.2167 EELEC = -27367.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12500000 TIME(PS) = 56000.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -18771.0912 EKtot = 4481.4009 EPtot = -23252.4921 BOND = 53.5971 ANGLE = 156.2800 DIHED = 105.8661 1-4 NB = 36.7942 1-4 EEL = 527.4714 VDWAALS = 3183.7927 EELEC = -27316.2936 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12510000 TIME(PS) = 56020.000 TEMP(K) = 296.73 PRESS = 0.0 Etot = -18736.5814 EKtot = 4401.8140 EPtot = -23138.3954 BOND = 52.8483 ANGLE = 153.0933 DIHED = 113.8310 1-4 NB = 42.6687 1-4 EEL = 547.1047 VDWAALS = 3205.1478 EELEC = -27253.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12520000 TIME(PS) = 56040.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -18856.2474 EKtot = 4480.4043 EPtot = -23336.6517 BOND = 41.3394 ANGLE = 149.9008 DIHED = 119.2089 1-4 NB = 37.6558 1-4 EEL = 493.4117 VDWAALS = 3351.4105 EELEC = -27529.5788 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12530000 TIME(PS) = 56060.000 TEMP(K) = 307.33 PRESS = 0.0 Etot = -18719.9372 EKtot = 4559.0122 EPtot = -23278.9494 BOND = 54.2108 ANGLE = 153.8068 DIHED = 112.1403 1-4 NB = 35.8777 1-4 EEL = 440.4902 VDWAALS = 3210.5320 EELEC = -27286.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12540000 TIME(PS) = 56080.000 TEMP(K) = 310.41 PRESS = 0.0 Etot = -18739.7700 EKtot = 4604.7808 EPtot = -23344.5508 BOND = 49.7892 ANGLE = 152.2489 DIHED = 107.6419 1-4 NB = 32.7425 1-4 EEL = 479.8677 VDWAALS = 3381.7418 EELEC = -27548.5828 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12550000 TIME(PS) = 56100.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -18898.0062 EKtot = 4503.4844 EPtot = -23401.4905 BOND = 45.2307 ANGLE = 147.9684 DIHED = 107.3392 1-4 NB = 37.7597 1-4 EEL = 440.7648 VDWAALS = 3209.8982 EELEC = -27390.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12560000 TIME(PS) = 56120.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -18803.5952 EKtot = 4441.1260 EPtot = -23244.7212 BOND = 47.1997 ANGLE = 160.4380 DIHED = 112.3230 1-4 NB = 34.8084 1-4 EEL = 427.5602 VDWAALS = 3242.0767 EELEC = -27269.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12570000 TIME(PS) = 56140.000 TEMP(K) = 296.36 PRESS = 0.0 Etot = -18935.3633 EKtot = 4396.3105 EPtot = -23331.6739 BOND = 42.8341 ANGLE = 162.3175 DIHED = 113.2156 1-4 NB = 34.2572 1-4 EEL = 443.1186 VDWAALS = 3352.9784 EELEC = -27480.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12580000 TIME(PS) = 56160.000 TEMP(K) = 306.61 PRESS = 0.0 Etot = -18751.0989 EKtot = 4548.4009 EPtot = -23299.4998 BOND = 37.2370 ANGLE = 161.6241 DIHED = 116.7549 1-4 NB = 38.2157 1-4 EEL = 437.8011 VDWAALS = 3305.6049 EELEC = -27396.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12590000 TIME(PS) = 56180.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -18853.1286 EKtot = 4485.6523 EPtot = -23338.7809 BOND = 46.6095 ANGLE = 156.5150 DIHED = 104.5784 1-4 NB = 39.9115 1-4 EEL = 429.0185 VDWAALS = 3196.8889 EELEC = -27312.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12600000 TIME(PS) = 56200.000 TEMP(K) = 295.62 PRESS = 0.0 Etot = -18875.2686 EKtot = 4385.3198 EPtot = -23260.5884 BOND = 50.4862 ANGLE = 151.3175 DIHED = 111.3464 1-4 NB = 38.3618 1-4 EEL = 428.7660 VDWAALS = 3068.5632 EELEC = -27109.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12610000 TIME(PS) = 56220.000 TEMP(K) = 299.72 PRESS = 0.0 Etot = -18777.7728 EKtot = 4446.1968 EPtot = -23223.9696 BOND = 45.9620 ANGLE = 154.0863 DIHED = 109.5710 1-4 NB = 42.5557 1-4 EEL = 449.6963 VDWAALS = 3230.3322 EELEC = -27256.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12620000 TIME(PS) = 56240.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -18888.1678 EKtot = 4453.1816 EPtot = -23341.3495 BOND = 54.7912 ANGLE = 154.8476 DIHED = 117.0721 1-4 NB = 37.0119 1-4 EEL = 446.7847 VDWAALS = 3256.7260 EELEC = -27408.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12630000 TIME(PS) = 56260.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -18824.9541 EKtot = 4466.1431 EPtot = -23291.0972 BOND = 40.9526 ANGLE = 158.1158 DIHED = 111.5179 1-4 NB = 36.7857 1-4 EEL = 434.2041 VDWAALS = 3225.4781 EELEC = -27298.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12640000 TIME(PS) = 56280.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -18875.4813 EKtot = 4475.5312 EPtot = -23351.0126 BOND = 45.0685 ANGLE = 140.1912 DIHED = 109.6297 1-4 NB = 40.3407 1-4 EEL = 478.6842 VDWAALS = 3292.9711 EELEC = -27457.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12650000 TIME(PS) = 56300.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -18919.6450 EKtot = 4496.7271 EPtot = -23416.3721 BOND = 38.2893 ANGLE = 167.2171 DIHED = 111.0047 1-4 NB = 35.7580 1-4 EEL = 433.3691 VDWAALS = 3254.5074 EELEC = -27456.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12660000 TIME(PS) = 56320.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -18871.3518 EKtot = 4467.4976 EPtot = -23338.8494 BOND = 41.2788 ANGLE = 155.1329 DIHED = 112.1614 1-4 NB = 35.5179 1-4 EEL = 430.5667 VDWAALS = 3331.7927 EELEC = -27445.2998 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12670000 TIME(PS) = 56340.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -18726.1055 EKtot = 4517.2896 EPtot = -23243.3951 BOND = 44.8199 ANGLE = 166.1437 DIHED = 112.8846 1-4 NB = 38.0349 1-4 EEL = 429.1593 VDWAALS = 3191.6363 EELEC = -27226.0737 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12680000 TIME(PS) = 56360.000 TEMP(K) = 294.20 PRESS = 0.0 Etot = -18942.6454 EKtot = 4364.3213 EPtot = -23306.9667 BOND = 42.9684 ANGLE = 157.4156 DIHED = 117.8520 1-4 NB = 35.3749 1-4 EEL = 523.5603 VDWAALS = 3179.6374 EELEC = -27363.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12690000 TIME(PS) = 56380.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -18822.6733 EKtot = 4470.6904 EPtot = -23293.3637 BOND = 40.1200 ANGLE = 151.4506 DIHED = 117.1829 1-4 NB = 39.6456 1-4 EEL = 448.5758 VDWAALS = 3322.0115 EELEC = -27412.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12700000 TIME(PS) = 56400.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -18942.8024 EKtot = 4454.8232 EPtot = -23397.6256 BOND = 42.9574 ANGLE = 152.4089 DIHED = 116.6898 1-4 NB = 39.9574 1-4 EEL = 452.7815 VDWAALS = 3376.4412 EELEC = -27578.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12710000 TIME(PS) = 56420.000 TEMP(K) = 308.71 PRESS = 0.0 Etot = -18728.1995 EKtot = 4579.5737 EPtot = -23307.7732 BOND = 37.9391 ANGLE = 143.9157 DIHED = 117.4091 1-4 NB = 36.8330 1-4 EEL = 486.5864 VDWAALS = 3248.6186 EELEC = -27379.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12720000 TIME(PS) = 56440.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -18686.0519 EKtot = 4480.5840 EPtot = -23166.6359 BOND = 50.2842 ANGLE = 149.2670 DIHED = 123.3023 1-4 NB = 39.7424 1-4 EEL = 437.6812 VDWAALS = 3298.0084 EELEC = -27264.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12730000 TIME(PS) = 56460.000 TEMP(K) = 299.26 PRESS = 0.0 Etot = -18884.5812 EKtot = 4439.4082 EPtot = -23323.9895 BOND = 42.8034 ANGLE = 146.7926 DIHED = 111.3906 1-4 NB = 35.8643 1-4 EEL = 441.8303 VDWAALS = 3203.0391 EELEC = -27305.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12740000 TIME(PS) = 56480.000 TEMP(K) = 298.33 PRESS = 0.0 Etot = -18926.2858 EKtot = 4425.6055 EPtot = -23351.8912 BOND = 48.2894 ANGLE = 153.8694 DIHED = 112.2630 1-4 NB = 39.2248 1-4 EEL = 436.4431 VDWAALS = 3320.0749 EELEC = -27462.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12750000 TIME(PS) = 56500.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -18731.4862 EKtot = 4476.2300 EPtot = -23207.7162 BOND = 43.8396 ANGLE = 147.6384 DIHED = 116.6160 1-4 NB = 37.9653 1-4 EEL = 435.4317 VDWAALS = 3140.6049 EELEC = -27129.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12760000 TIME(PS) = 56520.000 TEMP(K) = 292.83 PRESS = 0.0 Etot = -18863.7550 EKtot = 4343.8906 EPtot = -23207.6456 BOND = 35.6912 ANGLE = 161.2345 DIHED = 116.7352 1-4 NB = 37.4867 1-4 EEL = 436.4169 VDWAALS = 3182.4572 EELEC = -27177.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12770000 TIME(PS) = 56540.000 TEMP(K) = 297.69 PRESS = 0.0 Etot = -18873.7224 EKtot = 4416.0566 EPtot = -23289.7790 BOND = 37.1475 ANGLE = 165.3606 DIHED = 107.6502 1-4 NB = 34.0884 1-4 EEL = 429.1521 VDWAALS = 3305.4756 EELEC = -27368.6534 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12780000 TIME(PS) = 56560.000 TEMP(K) = 304.88 PRESS = 0.0 Etot = -18737.7579 EKtot = 4522.6523 EPtot = -23260.4103 BOND = 46.7197 ANGLE = 163.3094 DIHED = 109.3962 1-4 NB = 41.3692 1-4 EEL = 482.7663 VDWAALS = 3272.9168 EELEC = -27376.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12790000 TIME(PS) = 56580.000 TEMP(K) = 305.43 PRESS = 0.0 Etot = -18832.1269 EKtot = 4530.8359 EPtot = -23362.9629 BOND = 43.3422 ANGLE = 156.2228 DIHED = 110.0940 1-4 NB = 37.3261 1-4 EEL = 438.6323 VDWAALS = 3347.2529 EELEC = -27495.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12800000 TIME(PS) = 56600.000 TEMP(K) = 297.82 PRESS = 0.0 Etot = -18769.3013 EKtot = 4417.9639 EPtot = -23187.2652 BOND = 36.1062 ANGLE = 149.3406 DIHED = 104.5828 1-4 NB = 34.2834 1-4 EEL = 532.8007 VDWAALS = 3258.7989 EELEC = -27303.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12810000 TIME(PS) = 56620.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -18871.4460 EKtot = 4461.6299 EPtot = -23333.0759 BOND = 42.7124 ANGLE = 139.8418 DIHED = 109.6482 1-4 NB = 37.5163 1-4 EEL = 523.0752 VDWAALS = 3275.8130 EELEC = -27461.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12820000 TIME(PS) = 56640.000 TEMP(K) = 293.20 PRESS = 0.0 Etot = -18922.9686 EKtot = 4349.4277 EPtot = -23272.3963 BOND = 39.4160 ANGLE = 158.4193 DIHED = 108.3425 1-4 NB = 37.9077 1-4 EEL = 489.8888 VDWAALS = 3137.7460 EELEC = -27244.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12830000 TIME(PS) = 56660.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -18798.6514 EKtot = 4515.6860 EPtot = -23314.3374 BOND = 50.6666 ANGLE = 150.5576 DIHED = 109.1623 1-4 NB = 35.9326 1-4 EEL = 487.6500 VDWAALS = 3403.2145 EELEC = -27551.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12840000 TIME(PS) = 56680.000 TEMP(K) = 299.62 PRESS = 0.0 Etot = -18869.3142 EKtot = 4444.6475 EPtot = -23313.9616 BOND = 40.6453 ANGLE = 154.1566 DIHED = 117.4194 1-4 NB = 39.1049 1-4 EEL = 488.1459 VDWAALS = 3233.0941 EELEC = -27386.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12850000 TIME(PS) = 56700.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -18775.8135 EKtot = 4482.4243 EPtot = -23258.2378 BOND = 40.8367 ANGLE = 153.0371 DIHED = 116.7928 1-4 NB = 39.4488 1-4 EEL = 423.6890 VDWAALS = 3221.3979 EELEC = -27253.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12860000 TIME(PS) = 56720.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -18724.3279 EKtot = 4506.0449 EPtot = -23230.3728 BOND = 50.0634 ANGLE = 156.5609 DIHED = 114.7623 1-4 NB = 36.5565 1-4 EEL = 523.7458 VDWAALS = 3343.7419 EELEC = -27455.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12870000 TIME(PS) = 56740.000 TEMP(K) = 296.93 PRESS = 0.0 Etot = -18879.1493 EKtot = 4404.7163 EPtot = -23283.8656 BOND = 51.3453 ANGLE = 136.7474 DIHED = 117.4018 1-4 NB = 34.2920 1-4 EEL = 484.1821 VDWAALS = 3302.3605 EELEC = -27410.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12880000 TIME(PS) = 56760.000 TEMP(K) = 307.67 PRESS = 0.0 Etot = -18711.2798 EKtot = 4564.1694 EPtot = -23275.4492 BOND = 53.8386 ANGLE = 157.5941 DIHED = 121.0612 1-4 NB = 40.1762 1-4 EEL = 479.5419 VDWAALS = 3356.9406 EELEC = -27484.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12890000 TIME(PS) = 56780.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -18916.1555 EKtot = 4467.7441 EPtot = -23383.8996 BOND = 48.6397 ANGLE = 149.4736 DIHED = 114.6616 1-4 NB = 36.7474 1-4 EEL = 572.5453 VDWAALS = 3182.1327 EELEC = -27488.0999 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12900000 TIME(PS) = 56800.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -18820.0509 EKtot = 4482.6558 EPtot = -23302.7066 BOND = 42.0153 ANGLE = 153.0322 DIHED = 115.2518 1-4 NB = 39.9665 1-4 EEL = 527.6429 VDWAALS = 3433.9896 EELEC = -27614.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12910000 TIME(PS) = 56820.000 TEMP(K) = 309.22 PRESS = 0.0 Etot = -18577.2759 EKtot = 4587.0913 EPtot = -23164.3672 BOND = 46.2543 ANGLE = 160.7346 DIHED = 100.6582 1-4 NB = 35.3556 1-4 EEL = 573.7584 VDWAALS = 3260.8259 EELEC = -27341.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12920000 TIME(PS) = 56840.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -18843.5010 EKtot = 4510.4351 EPtot = -23353.9361 BOND = 43.9892 ANGLE = 154.2660 DIHED = 116.7707 1-4 NB = 38.2129 1-4 EEL = 540.1995 VDWAALS = 3353.2257 EELEC = -27600.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12930000 TIME(PS) = 56860.000 TEMP(K) = 299.18 PRESS = 0.0 Etot = -18787.7693 EKtot = 4438.2139 EPtot = -23225.9832 BOND = 45.9283 ANGLE = 146.8744 DIHED = 111.6035 1-4 NB = 35.8903 1-4 EEL = 581.2178 VDWAALS = 3339.7642 EELEC = -27487.2617 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12940000 TIME(PS) = 56880.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -18826.2156 EKtot = 4461.2437 EPtot = -23287.4592 BOND = 52.4954 ANGLE = 158.0882 DIHED = 115.3073 1-4 NB = 37.0907 1-4 EEL = 541.2631 VDWAALS = 3271.0700 EELEC = -27462.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12950000 TIME(PS) = 56900.000 TEMP(K) = 294.23 PRESS = 0.0 Etot = -18981.6232 EKtot = 4364.7134 EPtot = -23346.3366 BOND = 42.6762 ANGLE = 148.8804 DIHED = 107.3549 1-4 NB = 37.4181 1-4 EEL = 533.2392 VDWAALS = 3358.3660 EELEC = -27574.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12960000 TIME(PS) = 56920.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -18627.6412 EKtot = 4496.6167 EPtot = -23124.2579 BOND = 47.6889 ANGLE = 149.6516 DIHED = 106.3749 1-4 NB = 38.6056 1-4 EEL = 487.0853 VDWAALS = 3201.9318 EELEC = -27155.5960 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12970000 TIME(PS) = 56940.000 TEMP(K) = 299.03 PRESS = 0.0 Etot = -18772.0493 EKtot = 4436.0000 EPtot = -23208.0493 BOND = 41.9469 ANGLE = 149.1616 DIHED = 107.6634 1-4 NB = 38.6450 1-4 EEL = 550.1352 VDWAALS = 3208.8190 EELEC = -27304.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12980000 TIME(PS) = 56960.000 TEMP(K) = 298.46 PRESS = 0.0 Etot = -18940.6615 EKtot = 4427.4097 EPtot = -23368.0711 BOND = 49.2301 ANGLE = 149.7855 DIHED = 103.7796 1-4 NB = 35.1061 1-4 EEL = 563.3315 VDWAALS = 3283.5485 EELEC = -27552.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 12990000 TIME(PS) = 56980.000 TEMP(K) = 296.96 PRESS = 0.0 Etot = -18774.2613 EKtot = 4405.2651 EPtot = -23179.5264 BOND = 43.7364 ANGLE = 170.3457 DIHED = 114.3583 1-4 NB = 37.0387 1-4 EEL = 519.0848 VDWAALS = 3235.4986 EELEC = -27299.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13000000 TIME(PS) = 57000.000 TEMP(K) = 298.06 PRESS = 0.0 Etot = -18857.7161 EKtot = 4421.6030 EPtot = -23279.3191 BOND = 48.7469 ANGLE = 166.6314 DIHED = 117.7498 1-4 NB = 32.4541 1-4 EEL = 538.3987 VDWAALS = 3263.3773 EELEC = -27446.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13010000 TIME(PS) = 57020.000 TEMP(K) = 299.27 PRESS = 0.0 Etot = -18970.8687 EKtot = 4439.4771 EPtot = -23410.3458 BOND = 49.0570 ANGLE = 126.5732 DIHED = 107.9708 1-4 NB = 36.5491 1-4 EEL = 485.4263 VDWAALS = 3289.6413 EELEC = -27505.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13020000 TIME(PS) = 57040.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -18743.7668 EKtot = 4507.9780 EPtot = -23251.7448 BOND = 56.4117 ANGLE = 143.9273 DIHED = 115.5313 1-4 NB = 38.5025 1-4 EEL = 497.8874 VDWAALS = 3345.5930 EELEC = -27449.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13030000 TIME(PS) = 57060.000 TEMP(K) = 296.47 PRESS = 0.0 Etot = -18967.5405 EKtot = 4397.9897 EPtot = -23365.5302 BOND = 39.3469 ANGLE = 153.3999 DIHED = 117.2220 1-4 NB = 35.5392 1-4 EEL = 487.3773 VDWAALS = 3249.6920 EELEC = -27448.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13040000 TIME(PS) = 57080.000 TEMP(K) = 306.23 PRESS = 0.0 Etot = -18672.5949 EKtot = 4542.7925 EPtot = -23215.3874 BOND = 50.8773 ANGLE = 146.6202 DIHED = 107.2612 1-4 NB = 38.1122 1-4 EEL = 495.6137 VDWAALS = 3209.9808 EELEC = -27263.8528 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13050000 TIME(PS) = 57100.000 TEMP(K) = 299.42 PRESS = 0.0 Etot = -18705.2402 EKtot = 4441.7817 EPtot = -23147.0219 BOND = 42.0464 ANGLE = 148.4342 DIHED = 111.4439 1-4 NB = 36.1556 1-4 EEL = 488.1069 VDWAALS = 3300.6004 EELEC = -27273.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13060000 TIME(PS) = 57120.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -18892.1271 EKtot = 4502.2207 EPtot = -23394.3478 BOND = 42.9359 ANGLE = 161.8869 DIHED = 120.3247 1-4 NB = 36.5510 1-4 EEL = 427.7620 VDWAALS = 3385.5192 EELEC = -27569.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13070000 TIME(PS) = 57140.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -18664.1700 EKtot = 4505.7153 EPtot = -23169.8854 BOND = 49.4489 ANGLE = 166.0603 DIHED = 112.2433 1-4 NB = 35.3992 1-4 EEL = 522.7969 VDWAALS = 3235.3727 EELEC = -27291.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13080000 TIME(PS) = 57160.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -18850.3934 EKtot = 4472.7183 EPtot = -23323.1117 BOND = 50.7557 ANGLE = 147.7990 DIHED = 116.3891 1-4 NB = 35.3827 1-4 EEL = 490.2809 VDWAALS = 3294.2498 EELEC = -27457.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13090000 TIME(PS) = 57180.000 TEMP(K) = 298.61 PRESS = 0.0 Etot = -18739.6056 EKtot = 4429.7173 EPtot = -23169.3229 BOND = 54.1140 ANGLE = 147.6307 DIHED = 118.2105 1-4 NB = 37.0426 1-4 EEL = 522.7889 VDWAALS = 3294.6343 EELEC = -27343.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13100000 TIME(PS) = 57200.000 TEMP(K) = 297.31 PRESS = 0.0 Etot = -18836.0565 EKtot = 4410.3452 EPtot = -23246.4017 BOND = 48.0340 ANGLE = 166.7524 DIHED = 103.4874 1-4 NB = 40.0284 1-4 EEL = 489.9599 VDWAALS = 3344.7680 EELEC = -27439.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13110000 TIME(PS) = 57220.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -18781.4096 EKtot = 4497.9331 EPtot = -23279.3427 BOND = 46.2597 ANGLE = 159.7175 DIHED = 115.0919 1-4 NB = 36.7407 1-4 EEL = 529.5368 VDWAALS = 3267.2668 EELEC = -27433.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13120000 TIME(PS) = 57240.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = -18825.0732 EKtot = 4443.6406 EPtot = -23268.7138 BOND = 47.0384 ANGLE = 146.4250 DIHED = 115.0931 1-4 NB = 41.9518 1-4 EEL = 487.3257 VDWAALS = 3260.0688 EELEC = -27366.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13130000 TIME(PS) = 57260.000 TEMP(K) = 299.10 PRESS = 0.0 Etot = -18823.0826 EKtot = 4436.9585 EPtot = -23260.0411 BOND = 43.4589 ANGLE = 157.5558 DIHED = 114.7761 1-4 NB = 40.0765 1-4 EEL = 524.1777 VDWAALS = 3264.9339 EELEC = -27405.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13140000 TIME(PS) = 57280.000 TEMP(K) = 296.89 PRESS = 0.0 Etot = -18790.6778 EKtot = 4404.2505 EPtot = -23194.9283 BOND = 47.3320 ANGLE = 165.2965 DIHED = 108.5097 1-4 NB = 40.6017 1-4 EEL = 525.7938 VDWAALS = 3187.8858 EELEC = -27270.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13150000 TIME(PS) = 57300.000 TEMP(K) = 298.79 PRESS = 0.0 Etot = -19023.3594 EKtot = 4432.4014 EPtot = -23455.7607 BOND = 46.6593 ANGLE = 151.4875 DIHED = 112.6692 1-4 NB = 36.7076 1-4 EEL = 484.4312 VDWAALS = 3313.6675 EELEC = -27601.3829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13160000 TIME(PS) = 57320.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -18835.1049 EKtot = 4460.8145 EPtot = -23295.9193 BOND = 44.9295 ANGLE = 156.8678 DIHED = 117.7806 1-4 NB = 39.1089 1-4 EEL = 432.0697 VDWAALS = 3138.4390 EELEC = -27225.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13170000 TIME(PS) = 57340.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -18727.8194 EKtot = 4479.8989 EPtot = -23207.7183 BOND = 42.4922 ANGLE = 148.5353 DIHED = 114.9616 1-4 NB = 34.4043 1-4 EEL = 485.8599 VDWAALS = 3257.0228 EELEC = -27290.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13180000 TIME(PS) = 57360.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -18745.7070 EKtot = 4509.0605 EPtot = -23254.7676 BOND = 42.8835 ANGLE = 153.7727 DIHED = 117.3977 1-4 NB = 41.0965 1-4 EEL = 496.5047 VDWAALS = 3404.2575 EELEC = -27510.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13190000 TIME(PS) = 57380.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -18719.6205 EKtot = 4470.1367 EPtot = -23189.7572 BOND = 52.2030 ANGLE = 162.4256 DIHED = 115.0501 1-4 NB = 32.8003 1-4 EEL = 528.3722 VDWAALS = 3187.3604 EELEC = -27267.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13200000 TIME(PS) = 57400.000 TEMP(K) = 297.14 PRESS = 0.0 Etot = -18898.8828 EKtot = 4407.8491 EPtot = -23306.7319 BOND = 42.2526 ANGLE = 145.0228 DIHED = 103.5054 1-4 NB = 34.9972 1-4 EEL = 487.7035 VDWAALS = 3375.1766 EELEC = -27495.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13210000 TIME(PS) = 57420.000 TEMP(K) = 293.28 PRESS = 0.0 Etot = -18950.6375 EKtot = 4350.6855 EPtot = -23301.3230 BOND = 40.5003 ANGLE = 155.1490 DIHED = 104.0854 1-4 NB = 36.0057 1-4 EEL = 485.2112 VDWAALS = 3218.2316 EELEC = -27340.5063 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13220000 TIME(PS) = 57440.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -18719.2334 EKtot = 4479.6699 EPtot = -23198.9034 BOND = 42.6019 ANGLE = 158.9232 DIHED = 111.9274 1-4 NB = 42.3913 1-4 EEL = 521.7737 VDWAALS = 3297.5653 EELEC = -27374.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13230000 TIME(PS) = 57460.000 TEMP(K) = 306.93 PRESS = 0.0 Etot = -18703.5093 EKtot = 4553.0640 EPtot = -23256.5733 BOND = 51.7664 ANGLE = 170.4013 DIHED = 107.4109 1-4 NB = 35.7997 1-4 EEL = 518.1394 VDWAALS = 3308.1018 EELEC = -27448.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13240000 TIME(PS) = 57480.000 TEMP(K) = 297.17 PRESS = 0.0 Etot = -18830.3410 EKtot = 4408.3594 EPtot = -23238.7004 BOND = 48.5570 ANGLE = 156.4175 DIHED = 117.5831 1-4 NB = 37.4854 1-4 EEL = 524.6812 VDWAALS = 3352.6709 EELEC = -27476.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13250000 TIME(PS) = 57500.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -18695.3844 EKtot = 4506.6719 EPtot = -23202.0563 BOND = 32.1059 ANGLE = 155.5438 DIHED = 107.5227 1-4 NB = 36.2234 1-4 EEL = 490.8910 VDWAALS = 3173.3621 EELEC = -27197.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13260000 TIME(PS) = 57520.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -18760.7678 EKtot = 4504.8506 EPtot = -23265.6183 BOND = 42.4882 ANGLE = 148.7879 DIHED = 109.0655 1-4 NB = 37.9107 1-4 EEL = 489.8166 VDWAALS = 3177.3614 EELEC = -27271.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13270000 TIME(PS) = 57540.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -18661.4279 EKtot = 4457.6318 EPtot = -23119.0598 BOND = 59.4698 ANGLE = 149.3034 DIHED = 112.7479 1-4 NB = 36.8564 1-4 EEL = 525.9098 VDWAALS = 3327.5747 EELEC = -27330.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13280000 TIME(PS) = 57560.000 TEMP(K) = 295.13 PRESS = 0.0 Etot = -18895.1641 EKtot = 4378.1235 EPtot = -23273.2877 BOND = 38.7665 ANGLE = 157.2076 DIHED = 111.0149 1-4 NB = 39.8695 1-4 EEL = 495.4478 VDWAALS = 3239.4592 EELEC = -27355.0531 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13290000 TIME(PS) = 57580.000 TEMP(K) = 304.63 PRESS = 0.0 Etot = -18688.8047 EKtot = 4518.9390 EPtot = -23207.7436 BOND = 51.6019 ANGLE = 161.6049 DIHED = 106.5305 1-4 NB = 37.8745 1-4 EEL = 433.2362 VDWAALS = 3311.1252 EELEC = -27309.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13300000 TIME(PS) = 57600.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -18641.5629 EKtot = 4493.7065 EPtot = -23135.2695 BOND = 45.7837 ANGLE = 149.7824 DIHED = 109.9896 1-4 NB = 38.0558 1-4 EEL = 491.3533 VDWAALS = 3232.5031 EELEC = -27202.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13310000 TIME(PS) = 57620.000 TEMP(K) = 305.10 PRESS = 0.0 Etot = -18697.7731 EKtot = 4525.9297 EPtot = -23223.7028 BOND = 42.6088 ANGLE = 155.0051 DIHED = 109.3444 1-4 NB = 36.0783 1-4 EEL = 493.5960 VDWAALS = 3358.6831 EELEC = -27419.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13320000 TIME(PS) = 57640.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -18782.6127 EKtot = 4486.2319 EPtot = -23268.8446 BOND = 42.9466 ANGLE = 154.4563 DIHED = 115.1317 1-4 NB = 37.2421 1-4 EEL = 475.6977 VDWAALS = 3341.0736 EELEC = -27435.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13330000 TIME(PS) = 57660.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -18719.6555 EKtot = 4450.2998 EPtot = -23169.9553 BOND = 47.8528 ANGLE = 163.1790 DIHED = 110.8834 1-4 NB = 34.3361 1-4 EEL = 490.9675 VDWAALS = 3253.9394 EELEC = -27271.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13340000 TIME(PS) = 57680.000 TEMP(K) = 299.54 PRESS = 0.0 Etot = -18762.6467 EKtot = 4443.5161 EPtot = -23206.1628 BOND = 53.6865 ANGLE = 159.9725 DIHED = 110.8209 1-4 NB = 34.1782 1-4 EEL = 435.1783 VDWAALS = 3344.8206 EELEC = -27344.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13350000 TIME(PS) = 57700.000 TEMP(K) = 299.69 PRESS = 0.0 Etot = -18814.1909 EKtot = 4445.7910 EPtot = -23259.9819 BOND = 39.3454 ANGLE = 143.6047 DIHED = 106.7977 1-4 NB = 35.1704 1-4 EEL = 487.8992 VDWAALS = 3348.3877 EELEC = -27421.1869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13360000 TIME(PS) = 57720.000 TEMP(K) = 295.43 PRESS = 0.0 Etot = -18924.0411 EKtot = 4382.5171 EPtot = -23306.5582 BOND = 54.3244 ANGLE = 155.6201 DIHED = 110.0389 1-4 NB = 36.5191 1-4 EEL = 482.6540 VDWAALS = 3333.8424 EELEC = -27479.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13370000 TIME(PS) = 57740.000 TEMP(K) = 295.37 PRESS = 0.0 Etot = -18775.4068 EKtot = 4381.6582 EPtot = -23157.0650 BOND = 39.7570 ANGLE = 151.7880 DIHED = 111.3567 1-4 NB = 42.8577 1-4 EEL = 497.2422 VDWAALS = 3296.2905 EELEC = -27296.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13380000 TIME(PS) = 57760.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -18776.0333 EKtot = 4485.9751 EPtot = -23262.0084 BOND = 50.6624 ANGLE = 160.7358 DIHED = 107.0844 1-4 NB = 34.4821 1-4 EEL = 443.4943 VDWAALS = 3307.0901 EELEC = -27365.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13390000 TIME(PS) = 57780.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -19011.0949 EKtot = 4441.1504 EPtot = -23452.2453 BOND = 43.6707 ANGLE = 144.9966 DIHED = 107.2303 1-4 NB = 32.4073 1-4 EEL = 485.5497 VDWAALS = 3285.8241 EELEC = -27551.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13400000 TIME(PS) = 57800.000 TEMP(K) = 306.31 PRESS = 0.0 Etot = -18813.6815 EKtot = 4543.9507 EPtot = -23357.6322 BOND = 45.4299 ANGLE = 140.8645 DIHED = 111.1442 1-4 NB = 35.1160 1-4 EEL = 489.6154 VDWAALS = 3306.0787 EELEC = -27485.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13410000 TIME(PS) = 57820.000 TEMP(K) = 297.24 PRESS = 0.0 Etot = -18904.0970 EKtot = 4409.4209 EPtot = -23313.5179 BOND = 53.8613 ANGLE = 154.9349 DIHED = 117.0135 1-4 NB = 39.1184 1-4 EEL = 477.3074 VDWAALS = 3329.6142 EELEC = -27485.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13420000 TIME(PS) = 57840.000 TEMP(K) = 298.83 PRESS = 0.0 Etot = -18846.1080 EKtot = 4432.9473 EPtot = -23279.0553 BOND = 44.7894 ANGLE = 158.1785 DIHED = 115.8371 1-4 NB = 37.1501 1-4 EEL = 479.7553 VDWAALS = 3089.5759 EELEC = -27204.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13430000 TIME(PS) = 57860.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -18799.9393 EKtot = 4442.6738 EPtot = -23242.6131 BOND = 46.0953 ANGLE = 156.2056 DIHED = 101.4584 1-4 NB = 34.3346 1-4 EEL = 516.7604 VDWAALS = 3214.5264 EELEC = -27311.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13440000 TIME(PS) = 57880.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -18743.4217 EKtot = 4448.9902 EPtot = -23192.4120 BOND = 51.8662 ANGLE = 156.7213 DIHED = 116.2357 1-4 NB = 33.1306 1-4 EEL = 483.6882 VDWAALS = 3140.1049 EELEC = -27174.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13450000 TIME(PS) = 57900.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -18832.7014 EKtot = 4454.8320 EPtot = -23287.5334 BOND = 50.1408 ANGLE = 156.1892 DIHED = 116.2142 1-4 NB = 41.9178 1-4 EEL = 522.7103 VDWAALS = 3274.3394 EELEC = -27449.0452 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13460000 TIME(PS) = 57920.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -18739.6666 EKtot = 4482.1416 EPtot = -23221.8082 BOND = 42.5124 ANGLE = 154.3033 DIHED = 111.5666 1-4 NB = 34.7637 1-4 EEL = 472.3571 VDWAALS = 3448.9061 EELEC = -27486.2173 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13470000 TIME(PS) = 57940.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -18619.2224 EKtot = 4501.5186 EPtot = -23120.7410 BOND = 41.3190 ANGLE = 145.0672 DIHED = 115.8950 1-4 NB = 36.2375 1-4 EEL = 519.7182 VDWAALS = 3323.2177 EELEC = -27302.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13480000 TIME(PS) = 57960.000 TEMP(K) = 297.44 PRESS = 0.0 Etot = -18823.4536 EKtot = 4412.3125 EPtot = -23235.7661 BOND = 42.5426 ANGLE = 158.1367 DIHED = 106.4000 1-4 NB = 42.7189 1-4 EEL = 544.4769 VDWAALS = 3306.4905 EELEC = -27436.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13490000 TIME(PS) = 57980.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -18774.8646 EKtot = 4483.6621 EPtot = -23258.5267 BOND = 43.2403 ANGLE = 147.6236 DIHED = 111.3910 1-4 NB = 38.5164 1-4 EEL = 494.4099 VDWAALS = 3466.5229 EELEC = -27560.2308 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13500000 TIME(PS) = 58000.000 TEMP(K) = 297.60 PRESS = 0.0 Etot = -18780.6450 EKtot = 4414.7812 EPtot = -23195.4263 BOND = 47.1072 ANGLE = 150.2050 DIHED = 111.8637 1-4 NB = 33.9249 1-4 EEL = 473.2858 VDWAALS = 3308.8336 EELEC = -27320.6465 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13510000 TIME(PS) = 58020.000 TEMP(K) = 299.06 PRESS = 0.0 Etot = -18853.7341 EKtot = 4436.4307 EPtot = -23290.1648 BOND = 48.7910 ANGLE = 147.6264 DIHED = 106.5590 1-4 NB = 34.5010 1-4 EEL = 450.1284 VDWAALS = 3271.5822 EELEC = -27349.3527 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13520000 TIME(PS) = 58040.000 TEMP(K) = 306.40 PRESS = 0.0 Etot = -18663.0855 EKtot = 4545.3022 EPtot = -23208.3878 BOND = 52.9512 ANGLE = 156.5564 DIHED = 100.2053 1-4 NB = 31.6615 1-4 EEL = 444.5526 VDWAALS = 3192.2803 EELEC = -27186.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13530000 TIME(PS) = 58060.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -18899.4171 EKtot = 4498.4922 EPtot = -23397.9093 BOND = 50.3961 ANGLE = 146.4321 DIHED = 117.1509 1-4 NB = 37.0521 1-4 EEL = 447.0617 VDWAALS = 3304.5306 EELEC = -27500.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13540000 TIME(PS) = 58080.000 TEMP(K) = 305.54 PRESS = 0.0 Etot = -18647.5260 EKtot = 4532.5630 EPtot = -23180.0889 BOND = 47.3737 ANGLE = 151.7268 DIHED = 105.6911 1-4 NB = 39.6474 1-4 EEL = 530.1185 VDWAALS = 3278.6710 EELEC = -27333.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13550000 TIME(PS) = 58100.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -18816.6458 EKtot = 4454.0078 EPtot = -23270.6536 BOND = 50.8982 ANGLE = 149.4275 DIHED = 116.8933 1-4 NB = 36.4604 1-4 EEL = 485.9571 VDWAALS = 3285.8260 EELEC = -27396.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13560000 TIME(PS) = 58120.000 TEMP(K) = 305.07 PRESS = 0.0 Etot = -18748.2524 EKtot = 4525.5610 EPtot = -23273.8134 BOND = 54.9373 ANGLE = 161.8037 DIHED = 102.0115 1-4 NB = 38.3525 1-4 EEL = 491.1093 VDWAALS = 3262.6788 EELEC = -27384.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13570000 TIME(PS) = 58140.000 TEMP(K) = 295.67 PRESS = 0.0 Etot = -18880.9518 EKtot = 4386.1230 EPtot = -23267.0748 BOND = 45.8843 ANGLE = 156.5316 DIHED = 108.9762 1-4 NB = 37.3820 1-4 EEL = 487.8069 VDWAALS = 3424.1827 EELEC = -27527.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13580000 TIME(PS) = 58160.000 TEMP(K) = 297.62 PRESS = 0.0 Etot = -18826.5704 EKtot = 4415.0791 EPtot = -23241.6495 BOND = 48.7731 ANGLE = 158.9670 DIHED = 113.2633 1-4 NB = 36.2429 1-4 EEL = 487.0550 VDWAALS = 3251.7894 EELEC = -27337.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13590000 TIME(PS) = 58180.000 TEMP(K) = 305.01 PRESS = 0.0 Etot = -18793.1571 EKtot = 4524.6772 EPtot = -23317.8343 BOND = 54.3985 ANGLE = 146.0004 DIHED = 102.2564 1-4 NB = 33.5276 1-4 EEL = 495.0534 VDWAALS = 3330.6749 EELEC = -27479.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13600000 TIME(PS) = 58200.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -18813.7549 EKtot = 4476.2310 EPtot = -23289.9858 BOND = 40.3625 ANGLE = 163.9133 DIHED = 103.6566 1-4 NB = 33.3028 1-4 EEL = 525.1098 VDWAALS = 3285.4042 EELEC = -27441.7350 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13610000 TIME(PS) = 58220.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -18740.4692 EKtot = 4493.2061 EPtot = -23233.6752 BOND = 49.6293 ANGLE = 159.3801 DIHED = 111.8475 1-4 NB = 33.7826 1-4 EEL = 495.7098 VDWAALS = 3332.6112 EELEC = -27416.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13620000 TIME(PS) = 58240.000 TEMP(K) = 298.76 PRESS = 0.0 Etot = -18848.8260 EKtot = 4431.9023 EPtot = -23280.7284 BOND = 43.9531 ANGLE = 147.8724 DIHED = 106.7439 1-4 NB = 39.0195 1-4 EEL = 494.7547 VDWAALS = 3252.4478 EELEC = -27365.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 13630000 TIME(PS) = 58260.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -18831.1833 EKtot = 4468.5620 EPtot = -23299.7454 BOND = 52.4320 ANGLE = 149.7099 DIHED = 106.7965 1-4 NB = 37.2920 1-4 EEL = 484.8472 VDWAALS = 3277.0641 EELEC = -27407.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13640000 TIME(PS) = 58280.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -18739.8629 EKtot = 4503.9912 EPtot = -23243.8541 BOND = 42.2226 ANGLE = 138.3028 DIHED = 104.9073 1-4 NB = 36.7008 1-4 EEL = 436.8223 VDWAALS = 3321.6476 EELEC = -27324.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13650000 TIME(PS) = 58300.000 TEMP(K) = 308.26 PRESS = 0.0 Etot = -18712.1992 EKtot = 4572.9136 EPtot = -23285.1128 BOND = 45.2962 ANGLE = 145.5539 DIHED = 107.5654 1-4 NB = 32.3187 1-4 EEL = 433.8466 VDWAALS = 3282.1154 EELEC = -27331.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13660000 TIME(PS) = 58320.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -18818.3481 EKtot = 4493.7461 EPtot = -23312.0942 BOND = 46.2046 ANGLE = 154.0461 DIHED = 110.5186 1-4 NB = 37.2754 1-4 EEL = 488.4845 VDWAALS = 3188.6225 EELEC = -27337.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13670000 TIME(PS) = 58340.000 TEMP(K) = 298.20 PRESS = 0.0 Etot = -18834.3221 EKtot = 4423.6865 EPtot = -23258.0086 BOND = 50.9948 ANGLE = 141.3544 DIHED = 111.6361 1-4 NB = 32.9905 1-4 EEL = 480.7467 VDWAALS = 3258.6726 EELEC = -27334.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13680000 TIME(PS) = 58360.000 TEMP(K) = 297.36 PRESS = 0.0 Etot = -18826.6971 EKtot = 4411.1895 EPtot = -23237.8866 BOND = 39.4014 ANGLE = 159.4326 DIHED = 120.1524 1-4 NB = 36.8176 1-4 EEL = 494.5749 VDWAALS = 3293.3108 EELEC = -27381.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13690000 TIME(PS) = 58380.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -18781.7423 EKtot = 4458.1406 EPtot = -23239.8829 BOND = 45.8112 ANGLE = 153.1372 DIHED = 109.7390 1-4 NB = 35.9916 1-4 EEL = 493.4229 VDWAALS = 3299.3224 EELEC = -27377.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13700000 TIME(PS) = 58400.000 TEMP(K) = 292.12 PRESS = 0.0 Etot = -19035.1756 EKtot = 4333.4775 EPtot = -23368.6531 BOND = 50.6754 ANGLE = 148.4077 DIHED = 111.8245 1-4 NB = 33.0986 1-4 EEL = 485.0100 VDWAALS = 3329.1542 EELEC = -27526.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13710000 TIME(PS) = 58420.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -18817.8071 EKtot = 4503.6846 EPtot = -23321.4916 BOND = 45.9564 ANGLE = 165.2725 DIHED = 110.7542 1-4 NB = 39.6185 1-4 EEL = 486.9929 VDWAALS = 3318.2298 EELEC = -27488.3159 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13720000 TIME(PS) = 58440.000 TEMP(K) = 297.91 PRESS = 0.0 Etot = -18795.0158 EKtot = 4419.2656 EPtot = -23214.2814 BOND = 53.0133 ANGLE = 147.4515 DIHED = 114.6988 1-4 NB = 36.0260 1-4 EEL = 489.9533 VDWAALS = 3224.5971 EELEC = -27280.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13730000 TIME(PS) = 58460.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -18813.3065 EKtot = 4440.6875 EPtot = -23253.9940 BOND = 45.9033 ANGLE = 153.0118 DIHED = 106.3276 1-4 NB = 35.6329 1-4 EEL = 484.6476 VDWAALS = 3303.9791 EELEC = -27383.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13740000 TIME(PS) = 58480.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -18881.8247 EKtot = 4501.1694 EPtot = -23382.9941 BOND = 38.0820 ANGLE = 155.7328 DIHED = 110.2348 1-4 NB = 36.8061 1-4 EEL = 425.1234 VDWAALS = 3276.2689 EELEC = -27425.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13750000 TIME(PS) = 58500.000 TEMP(K) = 297.75 PRESS = 0.0 Etot = -18898.5692 EKtot = 4416.8931 EPtot = -23315.4622 BOND = 52.5205 ANGLE = 159.3592 DIHED = 105.0097 1-4 NB = 32.3431 1-4 EEL = 512.6553 VDWAALS = 3210.1889 EELEC = -27387.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13760000 TIME(PS) = 58520.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -18818.4787 EKtot = 4473.4111 EPtot = -23291.8898 BOND = 40.1064 ANGLE = 156.7247 DIHED = 119.9158 1-4 NB = 40.1365 1-4 EEL = 523.6383 VDWAALS = 3425.9072 EELEC = -27598.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13770000 TIME(PS) = 58540.000 TEMP(K) = 294.91 PRESS = 0.0 Etot = -18877.4740 EKtot = 4374.8242 EPtot = -23252.2982 BOND = 49.4191 ANGLE = 144.9907 DIHED = 110.8961 1-4 NB = 31.4284 1-4 EEL = 486.2505 VDWAALS = 3327.9511 EELEC = -27403.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13780000 TIME(PS) = 58560.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -18926.0843 EKtot = 4490.1167 EPtot = -23416.2010 BOND = 45.6577 ANGLE = 152.1822 DIHED = 113.3555 1-4 NB = 35.0273 1-4 EEL = 429.7430 VDWAALS = 3388.7442 EELEC = -27580.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13790000 TIME(PS) = 58580.000 TEMP(K) = 293.66 PRESS = 0.0 Etot = -18852.5145 EKtot = 4356.2705 EPtot = -23208.7850 BOND = 42.1580 ANGLE = 163.1162 DIHED = 107.7172 1-4 NB = 35.6855 1-4 EEL = 478.2868 VDWAALS = 3331.7444 EELEC = -27367.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13800000 TIME(PS) = 58600.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -18684.4744 EKtot = 4479.8242 EPtot = -23164.2986 BOND = 48.0301 ANGLE = 149.3060 DIHED = 111.1362 1-4 NB = 33.5061 1-4 EEL = 484.1041 VDWAALS = 3361.6041 EELEC = -27351.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13810000 TIME(PS) = 58620.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -18731.5955 EKtot = 4440.1611 EPtot = -23171.7566 BOND = 47.1551 ANGLE = 152.4253 DIHED = 110.1510 1-4 NB = 37.3670 1-4 EEL = 428.4860 VDWAALS = 3201.4760 EELEC = -27148.8171 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13820000 TIME(PS) = 58640.000 TEMP(K) = 298.32 PRESS = 0.0 Etot = -18789.4285 EKtot = 4425.3516 EPtot = -23214.7800 BOND = 50.7584 ANGLE = 146.9884 DIHED = 110.4455 1-4 NB = 36.5190 1-4 EEL = 522.9740 VDWAALS = 3330.4707 EELEC = -27412.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13830000 TIME(PS) = 58660.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -18689.5732 EKtot = 4484.3667 EPtot = -23173.9399 BOND = 48.5627 ANGLE = 152.0809 DIHED = 119.8222 1-4 NB = 38.5417 1-4 EEL = 523.4223 VDWAALS = 3270.2787 EELEC = -27326.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13840000 TIME(PS) = 58680.000 TEMP(K) = 304.69 PRESS = 0.0 Etot = -18826.3837 EKtot = 4519.8467 EPtot = -23346.2304 BOND = 50.6005 ANGLE = 158.0327 DIHED = 108.6274 1-4 NB = 38.2227 1-4 EEL = 425.5034 VDWAALS = 3327.3834 EELEC = -27454.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13850000 TIME(PS) = 58700.000 TEMP(K) = 297.31 PRESS = 0.0 Etot = -18807.4215 EKtot = 4410.3428 EPtot = -23217.7643 BOND = 47.2586 ANGLE = 154.7776 DIHED = 113.0749 1-4 NB = 37.8655 1-4 EEL = 524.5960 VDWAALS = 3107.9370 EELEC = -27203.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13860000 TIME(PS) = 58720.000 TEMP(K) = 298.57 PRESS = 0.0 Etot = -18721.5984 EKtot = 4429.0962 EPtot = -23150.6946 BOND = 42.8232 ANGLE = 161.1147 DIHED = 105.6912 1-4 NB = 39.3003 1-4 EEL = 423.0212 VDWAALS = 3376.0313 EELEC = -27298.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13870000 TIME(PS) = 58740.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -18770.0996 EKtot = 4474.9297 EPtot = -23245.0293 BOND = 42.2415 ANGLE = 156.2125 DIHED = 116.4589 1-4 NB = 35.0409 1-4 EEL = 510.9526 VDWAALS = 3301.6158 EELEC = -27407.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13880000 TIME(PS) = 58760.000 TEMP(K) = 298.67 PRESS = 0.0 Etot = -18985.9546 EKtot = 4430.5293 EPtot = -23416.4839 BOND = 43.7770 ANGLE = 154.1716 DIHED = 109.0634 1-4 NB = 35.6914 1-4 EEL = 489.2347 VDWAALS = 3286.3745 EELEC = -27534.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13890000 TIME(PS) = 58780.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -18733.3934 EKtot = 4461.5640 EPtot = -23194.9574 BOND = 39.2514 ANGLE = 156.0005 DIHED = 114.3303 1-4 NB = 37.1278 1-4 EEL = 432.7349 VDWAALS = 3215.8119 EELEC = -27190.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13900000 TIME(PS) = 58800.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -18690.8591 EKtot = 4525.3901 EPtot = -23216.2493 BOND = 45.3282 ANGLE = 152.2001 DIHED = 109.0222 1-4 NB = 37.7810 1-4 EEL = 523.4423 VDWAALS = 3262.1645 EELEC = -27346.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13910000 TIME(PS) = 58820.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -18764.7984 EKtot = 4493.2158 EPtot = -23258.0142 BOND = 38.5007 ANGLE = 144.7031 DIHED = 119.2233 1-4 NB = 38.1199 1-4 EEL = 535.0720 VDWAALS = 3291.3644 EELEC = -27424.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13920000 TIME(PS) = 58840.000 TEMP(K) = 305.38 PRESS = 0.0 Etot = -18613.1163 EKtot = 4530.0967 EPtot = -23143.2130 BOND = 53.7127 ANGLE = 147.9930 DIHED = 115.7452 1-4 NB = 36.9783 1-4 EEL = 532.5883 VDWAALS = 3261.4984 EELEC = -27291.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13930000 TIME(PS) = 58860.000 TEMP(K) = 297.94 PRESS = 0.0 Etot = -18673.5905 EKtot = 4419.8145 EPtot = -23093.4049 BOND = 51.6850 ANGLE = 150.7968 DIHED = 106.8623 1-4 NB = 32.8275 1-4 EEL = 568.8473 VDWAALS = 3333.5337 EELEC = -27337.9576 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13940000 TIME(PS) = 58880.000 TEMP(K) = 305.98 PRESS = 0.0 Etot = -18658.6406 EKtot = 4539.0034 EPtot = -23197.6440 BOND = 49.4442 ANGLE = 163.1970 DIHED = 112.8019 1-4 NB = 34.6618 1-4 EEL = 576.3067 VDWAALS = 3237.6875 EELEC = -27371.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13950000 TIME(PS) = 58900.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -18824.9069 EKtot = 4458.2754 EPtot = -23283.1823 BOND = 35.7840 ANGLE = 141.4381 DIHED = 121.1048 1-4 NB = 37.6321 1-4 EEL = 572.6773 VDWAALS = 3393.8656 EELEC = -27585.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13960000 TIME(PS) = 58920.000 TEMP(K) = 306.22 PRESS = 0.0 Etot = -18684.6618 EKtot = 4542.6274 EPtot = -23227.2893 BOND = 45.2789 ANGLE = 145.3701 DIHED = 106.7859 1-4 NB = 37.0058 1-4 EEL = 591.6551 VDWAALS = 3374.8899 EELEC = -27528.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 13970000 TIME(PS) = 58940.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -18775.9146 EKtot = 4459.9077 EPtot = -23235.8223 BOND = 51.0640 ANGLE = 160.8439 DIHED = 106.4300 1-4 NB = 33.1742 1-4 EEL = 479.7021 VDWAALS = 3282.0871 EELEC = -27349.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 13980000 TIME(PS) = 58960.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -18705.2043 EKtot = 4503.5537 EPtot = -23208.7580 BOND = 46.5043 ANGLE = 164.6658 DIHED = 119.3002 1-4 NB = 40.0295 1-4 EEL = 572.3463 VDWAALS = 3410.9112 EELEC = -27562.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 13990000 TIME(PS) = 58980.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -18823.3753 EKtot = 4468.7148 EPtot = -23292.0901 BOND = 50.3112 ANGLE = 143.7581 DIHED = 107.8929 1-4 NB = 40.2482 1-4 EEL = 520.2537 VDWAALS = 3341.8817 EELEC = -27496.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14000000 TIME(PS) = 59000.000 TEMP(K) = 297.82 PRESS = 0.0 Etot = -18738.4530 EKtot = 4418.0054 EPtot = -23156.4584 BOND = 46.6339 ANGLE = 147.9348 DIHED = 111.3762 1-4 NB = 37.6569 1-4 EEL = 577.1114 VDWAALS = 3256.5697 EELEC = -27333.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14010000 TIME(PS) = 59020.000 TEMP(K) = 296.73 PRESS = 0.0 Etot = -19028.2804 EKtot = 4401.8110 EPtot = -23430.0915 BOND = 40.2796 ANGLE = 160.8063 DIHED = 105.0629 1-4 NB = 35.7779 1-4 EEL = 490.9752 VDWAALS = 3259.3298 EELEC = -27522.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14020000 TIME(PS) = 59040.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -18631.3983 EKtot = 4516.8716 EPtot = -23148.2699 BOND = 41.9283 ANGLE = 143.3590 DIHED = 100.3007 1-4 NB = 35.3106 1-4 EEL = 578.1538 VDWAALS = 3277.6468 EELEC = -27324.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14030000 TIME(PS) = 59060.000 TEMP(K) = 310.26 PRESS = 0.0 Etot = -18643.7896 EKtot = 4602.5493 EPtot = -23246.3389 BOND = 50.9579 ANGLE = 148.0616 DIHED = 108.7365 1-4 NB = 36.6152 1-4 EEL = 527.6568 VDWAALS = 3352.1963 EELEC = -27470.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14040000 TIME(PS) = 59080.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -18870.6352 EKtot = 4486.4165 EPtot = -23357.0517 BOND = 49.2475 ANGLE = 164.1343 DIHED = 105.4712 1-4 NB = 36.2997 1-4 EEL = 490.7221 VDWAALS = 3152.4168 EELEC = -27355.3432 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14050000 TIME(PS) = 59100.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -18582.3584 EKtot = 4457.7983 EPtot = -23040.1568 BOND = 40.3898 ANGLE = 158.4608 DIHED = 108.4585 1-4 NB = 34.1470 1-4 EEL = 516.8724 VDWAALS = 3183.0745 EELEC = -27081.5597 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14060000 TIME(PS) = 59120.000 TEMP(K) = 308.27 PRESS = 0.0 Etot = -18689.8201 EKtot = 4573.0117 EPtot = -23262.8318 BOND = 51.5549 ANGLE = 137.3408 DIHED = 110.1922 1-4 NB = 34.3162 1-4 EEL = 492.3081 VDWAALS = 3219.2336 EELEC = -27307.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14070000 TIME(PS) = 59140.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -18824.7703 EKtot = 4444.1641 EPtot = -23268.9343 BOND = 55.4190 ANGLE = 154.1091 DIHED = 115.3101 1-4 NB = 35.5716 1-4 EEL = 432.8838 VDWAALS = 3266.3343 EELEC = -27328.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14080000 TIME(PS) = 59160.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -18805.5673 EKtot = 4445.8691 EPtot = -23251.4364 BOND = 42.6850 ANGLE = 143.2977 DIHED = 108.5329 1-4 NB = 35.7408 1-4 EEL = 542.6804 VDWAALS = 3282.5699 EELEC = -27406.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14090000 TIME(PS) = 59180.000 TEMP(K) = 304.89 PRESS = 0.0 Etot = -18855.7055 EKtot = 4522.8198 EPtot = -23378.5253 BOND = 48.5642 ANGLE = 145.3275 DIHED = 108.3964 1-4 NB = 36.9944 1-4 EEL = 486.0741 VDWAALS = 3359.8638 EELEC = -27563.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14100000 TIME(PS) = 59200.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -18683.5836 EKtot = 4467.9194 EPtot = -23151.5031 BOND = 57.2187 ANGLE = 154.8284 DIHED = 109.1249 1-4 NB = 37.2727 1-4 EEL = 547.8414 VDWAALS = 3150.9012 EELEC = -27208.6903 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14110000 TIME(PS) = 59220.000 TEMP(K) = 307.19 PRESS = 0.0 Etot = -18624.8978 EKtot = 4557.0215 EPtot = -23181.9193 BOND = 55.8236 ANGLE = 148.3067 DIHED = 112.1191 1-4 NB = 35.6081 1-4 EEL = 552.9462 VDWAALS = 3427.3779 EELEC = -27514.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14120000 TIME(PS) = 59240.000 TEMP(K) = 297.47 PRESS = 0.0 Etot = -18914.1544 EKtot = 4412.7275 EPtot = -23326.8820 BOND = 36.9939 ANGLE = 174.0506 DIHED = 110.7742 1-4 NB = 35.5105 1-4 EEL = 487.8742 VDWAALS = 3254.8988 EELEC = -27426.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14130000 TIME(PS) = 59260.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -18689.2904 EKtot = 4481.3740 EPtot = -23170.6644 BOND = 36.7233 ANGLE = 149.3275 DIHED = 110.9352 1-4 NB = 41.0626 1-4 EEL = 527.8357 VDWAALS = 3053.5170 EELEC = -27090.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14140000 TIME(PS) = 59280.000 TEMP(K) = 305.87 PRESS = 0.0 Etot = -18664.7901 EKtot = 4537.3560 EPtot = -23202.1460 BOND = 56.4238 ANGLE = 148.0574 DIHED = 111.5430 1-4 NB = 35.3193 1-4 EEL = 552.6341 VDWAALS = 3250.5595 EELEC = -27356.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14150000 TIME(PS) = 59300.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -18833.0139 EKtot = 4450.8584 EPtot = -23283.8723 BOND = 52.2467 ANGLE = 148.9888 DIHED = 113.9721 1-4 NB = 39.6623 1-4 EEL = 527.9383 VDWAALS = 3098.6763 EELEC = -27265.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14160000 TIME(PS) = 59320.000 TEMP(K) = 296.60 PRESS = 0.0 Etot = -18777.5751 EKtot = 4399.8823 EPtot = -23177.4574 BOND = 42.2556 ANGLE = 161.3018 DIHED = 111.6301 1-4 NB = 34.6746 1-4 EEL = 538.4949 VDWAALS = 3222.0326 EELEC = -27287.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14170000 TIME(PS) = 59340.000 TEMP(K) = 294.32 PRESS = 0.0 Etot = -18842.3396 EKtot = 4366.1255 EPtot = -23208.4651 BOND = 46.7130 ANGLE = 152.8161 DIHED = 111.2845 1-4 NB = 35.4567 1-4 EEL = 550.0516 VDWAALS = 3202.4331 EELEC = -27307.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14180000 TIME(PS) = 59360.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -18795.8501 EKtot = 4469.4072 EPtot = -23265.2574 BOND = 41.5994 ANGLE = 152.6765 DIHED = 110.1359 1-4 NB = 34.2287 1-4 EEL = 530.2420 VDWAALS = 3355.0263 EELEC = -27489.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14190000 TIME(PS) = 59380.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -18854.7249 EKtot = 4483.0083 EPtot = -23337.7332 BOND = 43.8173 ANGLE = 138.6379 DIHED = 104.6495 1-4 NB = 40.8856 1-4 EEL = 492.9966 VDWAALS = 3361.2448 EELEC = -27519.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14200000 TIME(PS) = 59400.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -18735.0537 EKtot = 4504.5859 EPtot = -23239.6396 BOND = 45.4583 ANGLE = 148.1753 DIHED = 107.9320 1-4 NB = 39.3153 1-4 EEL = 447.8981 VDWAALS = 3308.1209 EELEC = -27336.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14210000 TIME(PS) = 59420.000 TEMP(K) = 297.93 PRESS = 0.0 Etot = -18835.9541 EKtot = 4419.6655 EPtot = -23255.6197 BOND = 50.8639 ANGLE = 144.6087 DIHED = 109.8066 1-4 NB = 33.1699 1-4 EEL = 520.0626 VDWAALS = 3315.2806 EELEC = -27429.4119 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14220000 TIME(PS) = 59440.000 TEMP(K) = 298.06 PRESS = 0.0 Etot = -18736.9833 EKtot = 4421.5166 EPtot = -23158.4999 BOND = 32.4527 ANGLE = 158.9033 DIHED = 101.0957 1-4 NB = 35.3047 1-4 EEL = 489.0065 VDWAALS = 3342.9494 EELEC = -27318.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14230000 TIME(PS) = 59460.000 TEMP(K) = 297.30 PRESS = 0.0 Etot = -18787.3403 EKtot = 4410.3301 EPtot = -23197.6704 BOND = 39.8055 ANGLE = 147.6634 DIHED = 116.3444 1-4 NB = 34.5433 1-4 EEL = 495.1505 VDWAALS = 3245.1063 EELEC = -27276.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14240000 TIME(PS) = 59480.000 TEMP(K) = 298.00 PRESS = 0.0 Etot = -18708.2003 EKtot = 4420.6519 EPtot = -23128.8522 BOND = 39.3710 ANGLE = 156.8859 DIHED = 112.6229 1-4 NB = 36.6278 1-4 EEL = 492.0941 VDWAALS = 3139.6012 EELEC = -27106.0551 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14250000 TIME(PS) = 59500.000 TEMP(K) = 295.94 PRESS = 0.0 Etot = -18933.5478 EKtot = 4390.1289 EPtot = -23323.6767 BOND = 49.3761 ANGLE = 142.0356 DIHED = 110.9614 1-4 NB = 35.6076 1-4 EEL = 550.3833 VDWAALS = 3303.6374 EELEC = -27515.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14260000 TIME(PS) = 59520.000 TEMP(K) = 298.92 PRESS = 0.0 Etot = -18972.3135 EKtot = 4434.3159 EPtot = -23406.6294 BOND = 47.8015 ANGLE = 154.2587 DIHED = 111.8861 1-4 NB = 34.9823 1-4 EEL = 434.7601 VDWAALS = 3245.5389 EELEC = -27435.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14270000 TIME(PS) = 59540.000 TEMP(K) = 306.09 PRESS = 0.0 Etot = -18722.7173 EKtot = 4540.6714 EPtot = -23263.3887 BOND = 53.1356 ANGLE = 159.6745 DIHED = 109.7319 1-4 NB = 32.7783 1-4 EEL = 437.0878 VDWAALS = 3270.4174 EELEC = -27326.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14280000 TIME(PS) = 59560.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -18734.8218 EKtot = 4479.4731 EPtot = -23214.2949 BOND = 28.6892 ANGLE = 164.3824 DIHED = 99.1447 1-4 NB = 41.2246 1-4 EEL = 502.3005 VDWAALS = 3266.0871 EELEC = -27316.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14290000 TIME(PS) = 59580.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -18909.9517 EKtot = 4461.3296 EPtot = -23371.2812 BOND = 41.4144 ANGLE = 145.9561 DIHED = 114.3612 1-4 NB = 36.9291 1-4 EEL = 497.8880 VDWAALS = 3355.5117 EELEC = -27563.3417 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14300000 TIME(PS) = 59600.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -18634.6570 EKtot = 4479.7891 EPtot = -23114.4461 BOND = 49.3311 ANGLE = 153.7213 DIHED = 116.9168 1-4 NB = 34.4871 1-4 EEL = 462.7722 VDWAALS = 3200.4058 EELEC = -27132.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14310000 TIME(PS) = 59620.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -18751.2699 EKtot = 4494.2241 EPtot = -23245.4940 BOND = 43.8397 ANGLE = 157.6396 DIHED = 124.6666 1-4 NB = 34.4868 1-4 EEL = 493.8597 VDWAALS = 3251.6173 EELEC = -27351.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14320000 TIME(PS) = 59640.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -18587.9920 EKtot = 4462.6045 EPtot = -23050.5965 BOND = 38.5377 ANGLE = 158.6767 DIHED = 116.6523 1-4 NB = 38.6460 1-4 EEL = 517.1363 VDWAALS = 3169.3842 EELEC = -27089.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14330000 TIME(PS) = 59660.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -18786.3533 EKtot = 4473.2783 EPtot = -23259.6317 BOND = 50.3119 ANGLE = 150.0069 DIHED = 109.6845 1-4 NB = 37.2873 1-4 EEL = 578.5943 VDWAALS = 3285.5607 EELEC = -27471.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14340000 TIME(PS) = 59680.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -18762.1708 EKtot = 4494.6768 EPtot = -23256.8476 BOND = 59.4506 ANGLE = 154.0288 DIHED = 107.1437 1-4 NB = 31.6809 1-4 EEL = 530.2398 VDWAALS = 3367.9824 EELEC = -27507.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14350000 TIME(PS) = 59700.000 TEMP(K) = 306.44 PRESS = 0.0 Etot = -18662.3504 EKtot = 4545.7861 EPtot = -23208.1366 BOND = 44.1007 ANGLE = 153.7490 DIHED = 115.5507 1-4 NB = 34.8136 1-4 EEL = 441.5501 VDWAALS = 3415.7701 EELEC = -27413.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14360000 TIME(PS) = 59720.000 TEMP(K) = 296.52 PRESS = 0.0 Etot = -18839.5641 EKtot = 4398.6880 EPtot = -23238.2521 BOND = 50.9563 ANGLE = 145.0052 DIHED = 102.0725 1-4 NB = 35.9538 1-4 EEL = 544.5891 VDWAALS = 3364.3940 EELEC = -27481.2229 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14370000 TIME(PS) = 59740.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -18701.3765 EKtot = 4476.4590 EPtot = -23177.8354 BOND = 42.9612 ANGLE = 157.8865 DIHED = 102.8496 1-4 NB = 33.0207 1-4 EEL = 573.2231 VDWAALS = 3227.0513 EELEC = -27314.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14380000 TIME(PS) = 59760.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -18913.6789 EKtot = 4467.8042 EPtot = -23381.4831 BOND = 51.2779 ANGLE = 149.6344 DIHED = 103.5779 1-4 NB = 30.9735 1-4 EEL = 492.3379 VDWAALS = 3335.7890 EELEC = -27545.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14390000 TIME(PS) = 59780.000 TEMP(K) = 304.58 PRESS = 0.0 Etot = -18750.6442 EKtot = 4518.2036 EPtot = -23268.8478 BOND = 40.3284 ANGLE = 149.2021 DIHED = 104.4259 1-4 NB = 36.4244 1-4 EEL = 538.6587 VDWAALS = 3347.5673 EELEC = -27485.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14400000 TIME(PS) = 59800.000 TEMP(K) = 297.02 PRESS = 0.0 Etot = -18977.0625 EKtot = 4406.0625 EPtot = -23383.1250 BOND = 43.6953 ANGLE = 149.3543 DIHED = 101.6219 1-4 NB = 32.4535 1-4 EEL = 528.2313 VDWAALS = 3376.8717 EELEC = -27615.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14410000 TIME(PS) = 59820.000 TEMP(K) = 291.63 PRESS = 0.0 Etot = -18925.9271 EKtot = 4326.0942 EPtot = -23252.0213 BOND = 37.7260 ANGLE = 145.0662 DIHED = 108.7990 1-4 NB = 38.3774 1-4 EEL = 538.2058 VDWAALS = 3456.1043 EELEC = -27576.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14420000 TIME(PS) = 59840.000 TEMP(K) = 297.56 PRESS = 0.0 Etot = -18838.9926 EKtot = 4414.1689 EPtot = -23253.1616 BOND = 39.7143 ANGLE = 146.7980 DIHED = 105.1425 1-4 NB = 34.0648 1-4 EEL = 502.8360 VDWAALS = 3217.7418 EELEC = -27299.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14430000 TIME(PS) = 59860.000 TEMP(K) = 305.09 PRESS = 0.0 Etot = -18786.5189 EKtot = 4525.7671 EPtot = -23312.2860 BOND = 50.0736 ANGLE = 146.4120 DIHED = 108.1868 1-4 NB = 35.3763 1-4 EEL = 493.2417 VDWAALS = 3417.7948 EELEC = -27563.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14440000 TIME(PS) = 59880.000 TEMP(K) = 308.00 PRESS = 0.0 Etot = -18633.4711 EKtot = 4569.0244 EPtot = -23202.4955 BOND = 42.9750 ANGLE = 136.4534 DIHED = 105.6871 1-4 NB = 35.5317 1-4 EEL = 533.3535 VDWAALS = 3208.6828 EELEC = -27265.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14450000 TIME(PS) = 59900.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -18744.6461 EKtot = 4512.1934 EPtot = -23256.8395 BOND = 47.7881 ANGLE = 129.4056 DIHED = 113.6214 1-4 NB = 33.2904 1-4 EEL = 509.5666 VDWAALS = 3250.3605 EELEC = -27340.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14460000 TIME(PS) = 59920.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -18807.1306 EKtot = 4440.6650 EPtot = -23247.7956 BOND = 41.1528 ANGLE = 181.3786 DIHED = 116.8505 1-4 NB = 29.8811 1-4 EEL = 499.0895 VDWAALS = 3298.0233 EELEC = -27414.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14470000 TIME(PS) = 59940.000 TEMP(K) = 306.49 PRESS = 0.0 Etot = -18770.6789 EKtot = 4546.6597 EPtot = -23317.3386 BOND = 53.8640 ANGLE = 143.4509 DIHED = 113.3323 1-4 NB = 35.4096 1-4 EEL = 489.1167 VDWAALS = 3241.0942 EELEC = -27393.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14480000 TIME(PS) = 59960.000 TEMP(K) = 305.86 PRESS = 0.0 Etot = -18803.0212 EKtot = 4537.2012 EPtot = -23340.2224 BOND = 45.4247 ANGLE = 158.1790 DIHED = 101.7438 1-4 NB = 40.3676 1-4 EEL = 451.1627 VDWAALS = 3295.8640 EELEC = -27432.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14490000 TIME(PS) = 59980.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -18778.1882 EKtot = 4474.3843 EPtot = -23252.5725 BOND = 49.7323 ANGLE = 153.3422 DIHED = 111.8697 1-4 NB = 37.4727 1-4 EEL = 502.2174 VDWAALS = 3242.3709 EELEC = -27349.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14500000 TIME(PS) = 60000.000 TEMP(K) = 309.95 PRESS = 0.0 Etot = -18651.1639 EKtot = 4597.8711 EPtot = -23249.0349 BOND = 45.2182 ANGLE = 153.8476 DIHED = 109.6703 1-4 NB = 36.7444 1-4 EEL = 584.7663 VDWAALS = 3096.0487 EELEC = -27275.3304 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14510000 TIME(PS) = 60020.000 TEMP(K) = 299.07 PRESS = 0.0 Etot = -18853.5560 EKtot = 4436.4653 EPtot = -23290.0213 BOND = 44.2863 ANGLE = 155.0386 DIHED = 111.9245 1-4 NB = 37.9033 1-4 EEL = 448.4654 VDWAALS = 3320.3827 EELEC = -27408.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14520000 TIME(PS) = 60040.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -18758.8355 EKtot = 4498.3535 EPtot = -23257.1890 BOND = 46.9001 ANGLE = 135.2582 DIHED = 109.3869 1-4 NB = 36.7620 1-4 EEL = 553.7435 VDWAALS = 3182.8894 EELEC = -27322.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14530000 TIME(PS) = 60060.000 TEMP(K) = 297.91 PRESS = 0.0 Etot = -18843.2317 EKtot = 4419.3413 EPtot = -23262.5730 BOND = 39.0632 ANGLE = 142.3398 DIHED = 109.0141 1-4 NB = 36.2904 1-4 EEL = 494.5942 VDWAALS = 3190.5322 EELEC = -27274.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14540000 TIME(PS) = 60080.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -18846.9197 EKtot = 4455.8999 EPtot = -23302.8196 BOND = 51.8689 ANGLE = 145.0774 DIHED = 108.8903 1-4 NB = 36.5321 1-4 EEL = 492.3061 VDWAALS = 3269.4107 EELEC = -27406.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14550000 TIME(PS) = 60100.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -18734.2831 EKtot = 4445.4736 EPtot = -23179.7567 BOND = 47.9887 ANGLE = 170.2849 DIHED = 107.8781 1-4 NB = 32.9222 1-4 EEL = 519.2018 VDWAALS = 3270.6451 EELEC = -27328.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14560000 TIME(PS) = 60120.000 TEMP(K) = 308.56 PRESS = 0.0 Etot = -18582.5270 EKtot = 4577.2930 EPtot = -23159.8199 BOND = 54.2519 ANGLE = 164.9576 DIHED = 105.8197 1-4 NB = 35.7186 1-4 EEL = 490.3960 VDWAALS = 3236.9850 EELEC = -27247.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14570000 TIME(PS) = 60140.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -18881.8961 EKtot = 4504.0913 EPtot = -23385.9874 BOND = 41.6441 ANGLE = 156.8128 DIHED = 101.6856 1-4 NB = 38.8002 1-4 EEL = 524.8304 VDWAALS = 3373.8170 EELEC = -27623.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14580000 TIME(PS) = 60160.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -18808.4594 EKtot = 4479.4819 EPtot = -23287.9413 BOND = 40.1770 ANGLE = 144.7101 DIHED = 113.2008 1-4 NB = 37.0206 1-4 EEL = 447.6726 VDWAALS = 3197.8425 EELEC = -27268.5649 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14590000 TIME(PS) = 60180.000 TEMP(K) = 297.68 PRESS = 0.0 Etot = -18871.8478 EKtot = 4415.9688 EPtot = -23287.8165 BOND = 48.3682 ANGLE = 138.0263 DIHED = 104.1044 1-4 NB = 33.7592 1-4 EEL = 506.7266 VDWAALS = 3250.0005 EELEC = -27368.8018 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14600000 TIME(PS) = 60200.000 TEMP(K) = 291.35 PRESS = 0.0 Etot = -19013.7619 EKtot = 4322.0015 EPtot = -23335.7633 BOND = 43.2228 ANGLE = 163.0138 DIHED = 107.8857 1-4 NB = 31.7489 1-4 EEL = 497.3605 VDWAALS = 3245.2435 EELEC = -27424.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14610000 TIME(PS) = 60220.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -18683.1894 EKtot = 4453.8862 EPtot = -23137.0757 BOND = 42.5303 ANGLE = 163.9349 DIHED = 103.0160 1-4 NB = 34.8415 1-4 EEL = 533.6910 VDWAALS = 3202.2786 EELEC = -27217.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14620000 TIME(PS) = 60240.000 TEMP(K) = 298.16 PRESS = 0.0 Etot = -18798.3693 EKtot = 4423.0479 EPtot = -23221.4172 BOND = 43.9843 ANGLE = 149.6544 DIHED = 107.0430 1-4 NB = 36.9226 1-4 EEL = 490.9941 VDWAALS = 3222.2578 EELEC = -27272.2733 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14630000 TIME(PS) = 60260.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -18738.7092 EKtot = 4463.1328 EPtot = -23201.8420 BOND = 42.8019 ANGLE = 160.6235 DIHED = 102.8827 1-4 NB = 34.3310 1-4 EEL = 521.6752 VDWAALS = 3304.0511 EELEC = -27368.2075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14640000 TIME(PS) = 60280.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -18869.2241 EKtot = 4466.0029 EPtot = -23335.2271 BOND = 38.1083 ANGLE = 147.0328 DIHED = 105.4270 1-4 NB = 36.4777 1-4 EEL = 493.0796 VDWAALS = 3249.4903 EELEC = -27404.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14650000 TIME(PS) = 60300.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -18731.2584 EKtot = 4496.6709 EPtot = -23227.9293 BOND = 40.2318 ANGLE = 157.2466 DIHED = 112.8516 1-4 NB = 34.4790 1-4 EEL = 493.7470 VDWAALS = 3245.9619 EELEC = -27312.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14660000 TIME(PS) = 60320.000 TEMP(K) = 292.31 PRESS = 0.0 Etot = -18913.5700 EKtot = 4336.2935 EPtot = -23249.8635 BOND = 52.8303 ANGLE = 148.3742 DIHED = 112.1536 1-4 NB = 35.6306 1-4 EEL = 472.0118 VDWAALS = 3322.2727 EELEC = -27393.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14670000 TIME(PS) = 60340.000 TEMP(K) = 295.28 PRESS = 0.0 Etot = -18847.0549 EKtot = 4380.3262 EPtot = -23227.3811 BOND = 52.0848 ANGLE = 148.7690 DIHED = 118.1528 1-4 NB = 36.0662 1-4 EEL = 538.1055 VDWAALS = 3272.5723 EELEC = -27393.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14680000 TIME(PS) = 60360.000 TEMP(K) = 298.14 PRESS = 0.0 Etot = -19014.2643 EKtot = 4422.7231 EPtot = -23436.9874 BOND = 39.4923 ANGLE = 160.6410 DIHED = 117.6929 1-4 NB = 37.7260 1-4 EEL = 501.3944 VDWAALS = 3241.4474 EELEC = -27535.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14690000 TIME(PS) = 60380.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -18839.8030 EKtot = 4484.0220 EPtot = -23323.8250 BOND = 37.4472 ANGLE = 142.3027 DIHED = 123.8833 1-4 NB = 36.9043 1-4 EEL = 492.9222 VDWAALS = 3295.7145 EELEC = -27452.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14700000 TIME(PS) = 60400.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -18708.9046 EKtot = 4448.4521 EPtot = -23157.3568 BOND = 45.2745 ANGLE = 140.5290 DIHED = 107.4033 1-4 NB = 37.6984 1-4 EEL = 500.9386 VDWAALS = 3138.1246 EELEC = -27127.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14710000 TIME(PS) = 60420.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -18813.0846 EKtot = 4491.0894 EPtot = -23304.1739 BOND = 48.9008 ANGLE = 160.2197 DIHED = 113.4434 1-4 NB = 36.2400 1-4 EEL = 474.6988 VDWAALS = 3298.4698 EELEC = -27436.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14720000 TIME(PS) = 60440.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -18896.9448 EKtot = 4453.0996 EPtot = -23350.0444 BOND = 32.4642 ANGLE = 139.8216 DIHED = 106.6027 1-4 NB = 33.2400 1-4 EEL = 504.3588 VDWAALS = 3239.2606 EELEC = -27405.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14730000 TIME(PS) = 60460.000 TEMP(K) = 295.66 PRESS = 0.0 Etot = -18867.9478 EKtot = 4385.9751 EPtot = -23253.9229 BOND = 45.1243 ANGLE = 147.4379 DIHED = 112.8885 1-4 NB = 35.2683 1-4 EEL = 495.9840 VDWAALS = 3129.0417 EELEC = -27219.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14740000 TIME(PS) = 60480.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -18716.2588 EKtot = 4506.6216 EPtot = -23222.8804 BOND = 44.9700 ANGLE = 156.9278 DIHED = 115.7149 1-4 NB = 35.8281 1-4 EEL = 531.2649 VDWAALS = 3338.6709 EELEC = -27446.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14750000 TIME(PS) = 60500.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -18868.6022 EKtot = 4470.1562 EPtot = -23338.7585 BOND = 53.6216 ANGLE = 143.5313 DIHED = 105.5585 1-4 NB = 35.0102 1-4 EEL = 500.7211 VDWAALS = 3247.0163 EELEC = -27424.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14760000 TIME(PS) = 60520.000 TEMP(K) = 299.74 PRESS = 0.0 Etot = -18876.6581 EKtot = 4446.4893 EPtot = -23323.1474 BOND = 41.8459 ANGLE = 148.1692 DIHED = 115.1534 1-4 NB = 30.0309 1-4 EEL = 498.2224 VDWAALS = 3256.2011 EELEC = -27412.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14770000 TIME(PS) = 60540.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -18812.9135 EKtot = 4442.6284 EPtot = -23255.5420 BOND = 53.8921 ANGLE = 139.9939 DIHED = 114.8248 1-4 NB = 36.3258 1-4 EEL = 540.8322 VDWAALS = 3295.7373 EELEC = -27437.1481 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14780000 TIME(PS) = 60560.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -18827.7239 EKtot = 4468.4141 EPtot = -23296.1379 BOND = 48.1972 ANGLE = 142.4002 DIHED = 107.7113 1-4 NB = 34.1926 1-4 EEL = 442.0331 VDWAALS = 3101.3312 EELEC = -27172.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 14790000 TIME(PS) = 60580.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -18806.1884 EKtot = 4470.1270 EPtot = -23276.3154 BOND = 47.5791 ANGLE = 158.8519 DIHED = 110.3863 1-4 NB = 35.9143 1-4 EEL = 494.9429 VDWAALS = 3354.4227 EELEC = -27478.4125 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 14800000 TIME(PS) = 60600.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -18903.6566 EKtot = 4449.3950 EPtot = -23353.0517 BOND = 37.9627 ANGLE = 149.1055 DIHED = 106.1728 1-4 NB = 36.8390 1-4 EEL = 430.6149 VDWAALS = 3375.1939 EELEC = -27488.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 14810000 TIME(PS) = 60620.000 TEMP(K) = 293.35 PRESS = 0.0 Etot = -19063.8624 EKtot = 4351.7061 EPtot = -23415.5684 BOND = 40.7216 ANGLE = 149.1236 DIHED = 119.4117 1-4 NB = 35.5279 1-4 EEL = 493.5736 VDWAALS = 3388.9600 EELEC = -27642.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 14820000 TIME(PS) = 60640.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -18707.3914 EKtot = 4455.7344 EPtot = -23163.1258 BOND = 48.5838 ANGLE = 147.0408 DIHED = 107.0177 1-4 NB = 37.2868 1-4 EEL = 490.9214 VDWAALS = 3263.6748 EELEC = -27257.6512 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 14830000 TIME(PS) = 60660.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -18772.4956 EKtot = 4473.7920 EPtot = -23246.2876 BOND = 36.9924 ANGLE = 149.1586 DIHED = 115.4204 1-4 NB = 34.7240 1-4 EEL = 494.8773 VDWAALS = 3229.8812 EELEC = -27307.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 14840000 TIME(PS) = 60680.000 TEMP(K) = 299.49 PRESS = 0.0 Etot = -18748.9439 EKtot = 4442.7407 EPtot = -23191.6846 BOND = 46.4966 ANGLE = 152.3845 DIHED = 103.4072 1-4 NB = 36.5910 1-4 EEL = 529.5089 VDWAALS = 3254.7131 EELEC = -27314.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 14850000 TIME(PS) = 60700.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -18781.5767 EKtot = 4463.3794 EPtot = -23244.9561 BOND = 50.6362 ANGLE = 164.4816 DIHED = 113.9420 1-4 NB = 35.5966 1-4 EEL = 489.1500 VDWAALS = 3261.8325 EELEC = -27360.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14860000 TIME(PS) = 60720.000 TEMP(K) = 294.71 PRESS = 0.0 Etot = -18842.8829 EKtot = 4371.9146 EPtot = -23214.7975 BOND = 45.7807 ANGLE = 161.3128 DIHED = 117.2988 1-4 NB = 35.1230 1-4 EEL = 433.0709 VDWAALS = 3290.6353 EELEC = -27298.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14870000 TIME(PS) = 60740.000 TEMP(K) = 293.97 PRESS = 0.0 Etot = -18817.5002 EKtot = 4360.8994 EPtot = -23178.3996 BOND = 50.2965 ANGLE = 159.1674 DIHED = 109.4332 1-4 NB = 38.4548 1-4 EEL = 524.7726 VDWAALS = 3235.4115 EELEC = -27295.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14880000 TIME(PS) = 60760.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -18696.5495 EKtot = 4468.6719 EPtot = -23165.2214 BOND = 43.5421 ANGLE = 145.4793 DIHED = 107.7276 1-4 NB = 35.5892 1-4 EEL = 486.9688 VDWAALS = 3184.7985 EELEC = -27169.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14890000 TIME(PS) = 60780.000 TEMP(K) = 297.51 PRESS = 0.0 Etot = -18717.3367 EKtot = 4413.3105 EPtot = -23130.6472 BOND = 49.9813 ANGLE = 155.6618 DIHED = 110.2199 1-4 NB = 34.7149 1-4 EEL = 480.4328 VDWAALS = 3207.8213 EELEC = -27169.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14900000 TIME(PS) = 60800.000 TEMP(K) = 304.72 PRESS = 0.0 Etot = -18737.1609 EKtot = 4520.3638 EPtot = -23257.5246 BOND = 47.7899 ANGLE = 162.2316 DIHED = 106.7919 1-4 NB = 35.3193 1-4 EEL = 431.0670 VDWAALS = 3200.8041 EELEC = -27241.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14910000 TIME(PS) = 60820.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -18675.3817 EKtot = 4451.5146 EPtot = -23126.8964 BOND = 48.8177 ANGLE = 156.8475 DIHED = 110.0328 1-4 NB = 35.9193 1-4 EEL = 488.1525 VDWAALS = 3234.6703 EELEC = -27201.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14920000 TIME(PS) = 60840.000 TEMP(K) = 294.26 PRESS = 0.0 Etot = -18771.5354 EKtot = 4365.1992 EPtot = -23136.7346 BOND = 45.2873 ANGLE = 165.3356 DIHED = 108.0479 1-4 NB = 30.5384 1-4 EEL = 522.2926 VDWAALS = 3139.0331 EELEC = -27147.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14930000 TIME(PS) = 60860.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -18868.2129 EKtot = 4463.0581 EPtot = -23331.2710 BOND = 47.7229 ANGLE = 158.1950 DIHED = 109.8601 1-4 NB = 37.6401 1-4 EEL = 594.7649 VDWAALS = 3249.1443 EELEC = -27528.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14940000 TIME(PS) = 60880.000 TEMP(K) = 297.24 PRESS = 0.0 Etot = -18856.1960 EKtot = 4409.4370 EPtot = -23265.6330 BOND = 38.4741 ANGLE = 143.5306 DIHED = 108.3654 1-4 NB = 32.6629 1-4 EEL = 536.4311 VDWAALS = 3279.3066 EELEC = -27404.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14950000 TIME(PS) = 60900.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -18809.7897 EKtot = 4507.8340 EPtot = -23317.6237 BOND = 53.3511 ANGLE = 163.5088 DIHED = 111.1659 1-4 NB = 30.4865 1-4 EEL = 533.5253 VDWAALS = 3290.7085 EELEC = -27500.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14960000 TIME(PS) = 60920.000 TEMP(K) = 297.99 PRESS = 0.0 Etot = -18786.7050 EKtot = 4420.4507 EPtot = -23207.1557 BOND = 49.7666 ANGLE = 161.3259 DIHED = 111.0895 1-4 NB = 33.5098 1-4 EEL = 541.8781 VDWAALS = 3174.4728 EELEC = -27279.1984 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14970000 TIME(PS) = 60940.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -18649.9550 EKtot = 4460.1348 EPtot = -23110.0898 BOND = 43.6131 ANGLE = 152.9951 DIHED = 119.0269 1-4 NB = 31.9521 1-4 EEL = 541.9772 VDWAALS = 3282.0744 EELEC = -27281.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14980000 TIME(PS) = 60960.000 TEMP(K) = 305.54 PRESS = 0.0 Etot = -18773.0404 EKtot = 4532.5210 EPtot = -23305.5614 BOND = 44.3369 ANGLE = 158.0606 DIHED = 101.9367 1-4 NB = 33.6020 1-4 EEL = 572.9318 VDWAALS = 3221.7112 EELEC = -27438.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 14990000 TIME(PS) = 60980.000 TEMP(K) = 299.29 PRESS = 0.0 Etot = -18971.6360 EKtot = 4439.7900 EPtot = -23411.4261 BOND = 47.2477 ANGLE = 157.7756 DIHED = 118.6938 1-4 NB = 30.8556 1-4 EEL = 521.6491 VDWAALS = 3480.6324 EELEC = -27768.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15000000 TIME(PS) = 61000.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -18855.2740 EKtot = 4470.4180 EPtot = -23325.6920 BOND = 39.1182 ANGLE = 150.9769 DIHED = 111.4991 1-4 NB = 35.1796 1-4 EEL = 497.8418 VDWAALS = 3400.2493 EELEC = -27560.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15010000 TIME(PS) = 61020.000 TEMP(K) = 297.45 PRESS = 0.0 Etot = -19002.2764 EKtot = 4412.5142 EPtot = -23414.7905 BOND = 35.6965 ANGLE = 149.8985 DIHED = 115.6423 1-4 NB = 37.2513 1-4 EEL = 495.4117 VDWAALS = 3400.4978 EELEC = -27649.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15020000 TIME(PS) = 61040.000 TEMP(K) = 298.72 PRESS = 0.0 Etot = -18771.7013 EKtot = 4431.3574 EPtot = -23203.0588 BOND = 41.7199 ANGLE = 146.5321 DIHED = 120.9910 1-4 NB = 33.9428 1-4 EEL = 492.7355 VDWAALS = 3173.1832 EELEC = -27212.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15030000 TIME(PS) = 61060.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -18853.7954 EKtot = 4467.7002 EPtot = -23321.4956 BOND = 48.6237 ANGLE = 161.8630 DIHED = 120.0957 1-4 NB = 37.5645 1-4 EEL = 492.7870 VDWAALS = 3333.6182 EELEC = -27516.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15040000 TIME(PS) = 61080.000 TEMP(K) = 294.02 PRESS = 0.0 Etot = -18892.7139 EKtot = 4361.6006 EPtot = -23254.3145 BOND = 58.4554 ANGLE = 155.2300 DIHED = 110.2384 1-4 NB = 34.6598 1-4 EEL = 575.4825 VDWAALS = 3281.5896 EELEC = -27469.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15050000 TIME(PS) = 61100.000 TEMP(K) = 298.93 PRESS = 0.0 Etot = -18768.2764 EKtot = 4434.4126 EPtot = -23202.6890 BOND = 43.8706 ANGLE = 143.0551 DIHED = 105.1777 1-4 NB = 32.7621 1-4 EEL = 532.4263 VDWAALS = 3216.4158 EELEC = -27276.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15060000 TIME(PS) = 61120.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -18966.8265 EKtot = 4509.0513 EPtot = -23475.8778 BOND = 40.8674 ANGLE = 146.6274 DIHED = 115.0347 1-4 NB = 35.7623 1-4 EEL = 538.5080 VDWAALS = 3294.1408 EELEC = -27646.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15070000 TIME(PS) = 61140.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -18921.3260 EKtot = 4461.0889 EPtot = -23382.4149 BOND = 45.0330 ANGLE = 138.8308 DIHED = 122.4422 1-4 NB = 37.7075 1-4 EEL = 545.6748 VDWAALS = 3383.9193 EELEC = -27656.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15080000 TIME(PS) = 61160.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -18779.2018 EKtot = 4456.5674 EPtot = -23235.7692 BOND = 45.7955 ANGLE = 157.6072 DIHED = 112.3599 1-4 NB = 36.9314 1-4 EEL = 491.3040 VDWAALS = 3302.9487 EELEC = -27382.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15090000 TIME(PS) = 61180.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -18738.6414 EKtot = 4506.0459 EPtot = -23244.6873 BOND = 46.4065 ANGLE = 155.0568 DIHED = 117.6162 1-4 NB = 39.8276 1-4 EEL = 511.8703 VDWAALS = 3306.7791 EELEC = -27422.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15100000 TIME(PS) = 61200.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -18709.6627 EKtot = 4479.4126 EPtot = -23189.0753 BOND = 45.9395 ANGLE = 164.6156 DIHED = 113.1717 1-4 NB = 36.1967 1-4 EEL = 446.3456 VDWAALS = 3152.1771 EELEC = -27147.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15110000 TIME(PS) = 61220.000 TEMP(K) = 309.44 PRESS = 0.0 Etot = -18588.9444 EKtot = 4590.4233 EPtot = -23179.3678 BOND = 40.8843 ANGLE = 169.7505 DIHED = 109.0008 1-4 NB = 33.6847 1-4 EEL = 528.3971 VDWAALS = 3306.5344 EELEC = -27367.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15120000 TIME(PS) = 61240.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -18817.7164 EKtot = 4501.2515 EPtot = -23318.9678 BOND = 37.1334 ANGLE = 162.8979 DIHED = 114.9558 1-4 NB = 39.1357 1-4 EEL = 499.7563 VDWAALS = 3364.2721 EELEC = -27537.1191 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15130000 TIME(PS) = 61260.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -18699.6338 EKtot = 4441.0967 EPtot = -23140.7305 BOND = 41.4299 ANGLE = 161.0681 DIHED = 109.5310 1-4 NB = 36.1054 1-4 EEL = 522.6328 VDWAALS = 3184.5911 EELEC = -27196.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15140000 TIME(PS) = 61280.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -18776.0768 EKtot = 4474.7925 EPtot = -23250.8693 BOND = 47.6071 ANGLE = 141.4839 DIHED = 109.5677 1-4 NB = 38.8787 1-4 EEL = 554.2555 VDWAALS = 3257.4698 EELEC = -27400.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15150000 TIME(PS) = 61300.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -18882.5163 EKtot = 4470.8120 EPtot = -23353.3283 BOND = 41.2218 ANGLE = 156.5842 DIHED = 104.3703 1-4 NB = 35.4451 1-4 EEL = 494.3478 VDWAALS = 3304.0906 EELEC = -27489.3881 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15160000 TIME(PS) = 61320.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -18671.1883 EKtot = 4476.5698 EPtot = -23147.7581 BOND = 50.7659 ANGLE = 150.5503 DIHED = 107.5135 1-4 NB = 31.7662 1-4 EEL = 479.0681 VDWAALS = 3260.8339 EELEC = -27228.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15170000 TIME(PS) = 61340.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -18790.3559 EKtot = 4459.5132 EPtot = -23249.8690 BOND = 46.5573 ANGLE = 167.6646 DIHED = 105.5766 1-4 NB = 36.7968 1-4 EEL = 568.9515 VDWAALS = 3427.7812 EELEC = -27603.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15180000 TIME(PS) = 61360.000 TEMP(K) = 307.55 PRESS = 0.0 Etot = -18663.9540 EKtot = 4562.2905 EPtot = -23226.2445 BOND = 45.6667 ANGLE = 161.0796 DIHED = 108.9183 1-4 NB = 32.0880 1-4 EEL = 544.3583 VDWAALS = 3279.3894 EELEC = -27397.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15190000 TIME(PS) = 61380.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -18785.7361 EKtot = 4456.7656 EPtot = -23242.5017 BOND = 47.2037 ANGLE = 154.6034 DIHED = 104.9833 1-4 NB = 38.4340 1-4 EEL = 549.1006 VDWAALS = 3228.4817 EELEC = -27365.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15200000 TIME(PS) = 61400.000 TEMP(K) = 298.63 PRESS = 0.0 Etot = -18875.7751 EKtot = 4430.0625 EPtot = -23305.8376 BOND = 41.4033 ANGLE = 165.5725 DIHED = 110.0766 1-4 NB = 34.0949 1-4 EEL = 520.7597 VDWAALS = 3236.0550 EELEC = -27413.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15210000 TIME(PS) = 61420.000 TEMP(K) = 298.18 PRESS = 0.0 Etot = -18749.4341 EKtot = 4423.2852 EPtot = -23172.7193 BOND = 49.1650 ANGLE = 155.3789 DIHED = 115.8280 1-4 NB = 36.1327 1-4 EEL = 481.2926 VDWAALS = 3139.4663 EELEC = -27149.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15220000 TIME(PS) = 61440.000 TEMP(K) = 299.45 PRESS = 0.0 Etot = -18860.0625 EKtot = 4442.1050 EPtot = -23302.1675 BOND = 48.9926 ANGLE = 147.9192 DIHED = 104.6399 1-4 NB = 35.5572 1-4 EEL = 487.8392 VDWAALS = 3279.3739 EELEC = -27406.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15230000 TIME(PS) = 61460.000 TEMP(K) = 304.78 PRESS = 0.0 Etot = -18735.5348 EKtot = 4521.2002 EPtot = -23256.7350 BOND = 46.8382 ANGLE = 171.4173 DIHED = 108.8759 1-4 NB = 35.5221 1-4 EEL = 430.9459 VDWAALS = 3363.5439 EELEC = -27413.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15240000 TIME(PS) = 61480.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -18735.2261 EKtot = 4455.7241 EPtot = -23190.9503 BOND = 44.4160 ANGLE = 156.3384 DIHED = 104.3182 1-4 NB = 31.8223 1-4 EEL = 538.8169 VDWAALS = 3279.1521 EELEC = -27345.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15250000 TIME(PS) = 61500.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -18842.2790 EKtot = 4438.5581 EPtot = -23280.8371 BOND = 50.6711 ANGLE = 144.0362 DIHED = 108.1445 1-4 NB = 29.8463 1-4 EEL = 429.1015 VDWAALS = 3320.5156 EELEC = -27363.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15260000 TIME(PS) = 61520.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -18845.7032 EKtot = 4490.1460 EPtot = -23335.8492 BOND = 44.9889 ANGLE = 148.6214 DIHED = 101.1407 1-4 NB = 34.2131 1-4 EEL = 440.2014 VDWAALS = 3163.7084 EELEC = -27268.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15270000 TIME(PS) = 61540.000 TEMP(K) = 299.03 PRESS = 0.0 Etot = -18822.2761 EKtot = 4435.9443 EPtot = -23258.2204 BOND = 37.9693 ANGLE = 149.9247 DIHED = 124.4006 1-4 NB = 33.2141 1-4 EEL = 549.1764 VDWAALS = 3215.2464 EELEC = -27368.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15280000 TIME(PS) = 61560.000 TEMP(K) = 305.08 PRESS = 0.0 Etot = -18784.5375 EKtot = 4525.6528 EPtot = -23310.1904 BOND = 50.3731 ANGLE = 165.5890 DIHED = 112.9493 1-4 NB = 33.7941 1-4 EEL = 484.2650 VDWAALS = 3272.3723 EELEC = -27429.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15290000 TIME(PS) = 61580.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -18783.1164 EKtot = 4451.2075 EPtot = -23234.3239 BOND = 43.5991 ANGLE = 151.2471 DIHED = 113.6310 1-4 NB = 34.9721 1-4 EEL = 551.4406 VDWAALS = 3255.1517 EELEC = -27384.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15300000 TIME(PS) = 61600.000 TEMP(K) = 297.87 PRESS = 0.0 Etot = -18892.6623 EKtot = 4418.6821 EPtot = -23311.3444 BOND = 41.4474 ANGLE = 148.1584 DIHED = 101.6325 1-4 NB = 35.2068 1-4 EEL = 483.7430 VDWAALS = 3190.0424 EELEC = -27311.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15310000 TIME(PS) = 61620.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -18770.2223 EKtot = 4472.9883 EPtot = -23243.2105 BOND = 63.5167 ANGLE = 152.0660 DIHED = 102.8115 1-4 NB = 31.7681 1-4 EEL = 434.1240 VDWAALS = 3190.1888 EELEC = -27217.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15320000 TIME(PS) = 61640.000 TEMP(K) = 299.26 PRESS = 0.0 Etot = -18915.8742 EKtot = 4439.3774 EPtot = -23355.2516 BOND = 52.9979 ANGLE = 146.4174 DIHED = 113.5521 1-4 NB = 35.3254 1-4 EEL = 497.0099 VDWAALS = 3256.9231 EELEC = -27457.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15330000 TIME(PS) = 61660.000 TEMP(K) = 290.78 PRESS = 0.0 Etot = -18850.6436 EKtot = 4313.5400 EPtot = -23164.1836 BOND = 37.9014 ANGLE = 155.2886 DIHED = 117.9877 1-4 NB = 33.4961 1-4 EEL = 506.0555 VDWAALS = 3236.3709 EELEC = -27251.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15340000 TIME(PS) = 61680.000 TEMP(K) = 297.24 PRESS = 0.0 Etot = -18958.5441 EKtot = 4409.3672 EPtot = -23367.9113 BOND = 45.4501 ANGLE = 155.0690 DIHED = 100.3743 1-4 NB = 35.7194 1-4 EEL = 492.8995 VDWAALS = 3201.3779 EELEC = -27398.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15350000 TIME(PS) = 61700.000 TEMP(K) = 297.41 PRESS = 0.0 Etot = -18718.8799 EKtot = 4411.8877 EPtot = -23130.7676 BOND = 56.7200 ANGLE = 160.3211 DIHED = 108.0722 1-4 NB = 33.1438 1-4 EEL = 532.8286 VDWAALS = 3308.1310 EELEC = -27329.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15360000 TIME(PS) = 61720.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -18766.9613 EKtot = 4456.0498 EPtot = -23223.0111 BOND = 53.2492 ANGLE = 159.0269 DIHED = 114.4450 1-4 NB = 39.0978 1-4 EEL = 558.2547 VDWAALS = 3349.3715 EELEC = -27496.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15370000 TIME(PS) = 61740.000 TEMP(K) = 304.61 PRESS = 0.0 Etot = -18767.6375 EKtot = 4518.7144 EPtot = -23286.3518 BOND = 49.1803 ANGLE = 146.7896 DIHED = 113.3240 1-4 NB = 38.6556 1-4 EEL = 490.1455 VDWAALS = 3262.8082 EELEC = -27387.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15380000 TIME(PS) = 61760.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -18707.0548 EKtot = 4505.0859 EPtot = -23212.1407 BOND = 38.7310 ANGLE = 150.9754 DIHED = 108.3854 1-4 NB = 35.2546 1-4 EEL = 494.9379 VDWAALS = 3152.8318 EELEC = -27193.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 15390000 TIME(PS) = 61780.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -18771.9580 EKtot = 4458.1792 EPtot = -23230.1372 BOND = 47.9676 ANGLE = 158.5772 DIHED = 112.8229 1-4 NB = 34.0221 1-4 EEL = 433.4994 VDWAALS = 3254.1514 EELEC = -27271.1778 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15400000 TIME(PS) = 61800.000 TEMP(K) = 297.38 PRESS = 0.0 Etot = -18828.1661 EKtot = 4411.4937 EPtot = -23239.6597 BOND = 36.0302 ANGLE = 166.5930 DIHED = 113.0735 1-4 NB = 37.1473 1-4 EEL = 545.6092 VDWAALS = 3158.2380 EELEC = -27296.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15410000 TIME(PS) = 61820.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -18867.1508 EKtot = 4461.1182 EPtot = -23328.2690 BOND = 50.2841 ANGLE = 149.1458 DIHED = 120.0388 1-4 NB = 35.1731 1-4 EEL = 533.3216 VDWAALS = 3258.6511 EELEC = -27474.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15420000 TIME(PS) = 61840.000 TEMP(K) = 293.01 PRESS = 0.0 Etot = -18823.4641 EKtot = 4346.6660 EPtot = -23170.1301 BOND = 51.0909 ANGLE = 147.5911 DIHED = 128.1364 1-4 NB = 34.4936 1-4 EEL = 541.9376 VDWAALS = 3335.1193 EELEC = -27408.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15430000 TIME(PS) = 61860.000 TEMP(K) = 309.56 PRESS = 0.0 Etot = -18773.8640 EKtot = 4592.0605 EPtot = -23365.9245 BOND = 49.9904 ANGLE = 160.7013 DIHED = 112.4480 1-4 NB = 36.4479 1-4 EEL = 540.2196 VDWAALS = 3336.7092 EELEC = -27602.4409 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15440000 TIME(PS) = 61880.000 TEMP(K) = 296.40 PRESS = 0.0 Etot = -18958.6655 EKtot = 4396.9199 EPtot = -23355.5854 BOND = 45.0957 ANGLE = 158.8081 DIHED = 109.5068 1-4 NB = 35.1007 1-4 EEL = 544.8978 VDWAALS = 3361.4112 EELEC = -27610.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15450000 TIME(PS) = 61900.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -18749.7586 EKtot = 4497.8369 EPtot = -23247.5956 BOND = 48.6659 ANGLE = 160.1184 DIHED = 105.7411 1-4 NB = 38.1767 1-4 EEL = 536.0512 VDWAALS = 3274.2351 EELEC = -27410.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15460000 TIME(PS) = 61920.000 TEMP(K) = 294.06 PRESS = 0.0 Etot = -18839.9639 EKtot = 4362.1533 EPtot = -23202.1172 BOND = 46.7236 ANGLE = 153.5880 DIHED = 105.2787 1-4 NB = 33.7669 1-4 EEL = 541.1948 VDWAALS = 3225.2915 EELEC = -27307.9606 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15470000 TIME(PS) = 61940.000 TEMP(K) = 298.09 PRESS = 0.0 Etot = -18809.2340 EKtot = 4422.0142 EPtot = -23231.2481 BOND = 51.4186 ANGLE = 155.6890 DIHED = 113.3169 1-4 NB = 35.6477 1-4 EEL = 493.5612 VDWAALS = 3120.9630 EELEC = -27201.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15480000 TIME(PS) = 61960.000 TEMP(K) = 298.45 PRESS = 0.0 Etot = -18811.2046 EKtot = 4427.3276 EPtot = -23238.5322 BOND = 44.2836 ANGLE = 144.8397 DIHED = 113.4351 1-4 NB = 36.2157 1-4 EEL = 539.9958 VDWAALS = 3385.8960 EELEC = -27503.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15490000 TIME(PS) = 61980.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -18707.8845 EKtot = 4482.7153 EPtot = -23190.5998 BOND = 50.1258 ANGLE = 146.8469 DIHED = 119.2238 1-4 NB = 31.4496 1-4 EEL = 545.5755 VDWAALS = 3257.9272 EELEC = -27341.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15500000 TIME(PS) = 62000.000 TEMP(K) = 305.27 PRESS = 0.0 Etot = -18649.2556 EKtot = 4528.5278 EPtot = -23177.7834 BOND = 44.0303 ANGLE = 153.3735 DIHED = 107.9081 1-4 NB = 38.1529 1-4 EEL = 440.4652 VDWAALS = 3124.4375 EELEC = -27086.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15510000 TIME(PS) = 62020.000 TEMP(K) = 296.74 PRESS = 0.0 Etot = -18842.9428 EKtot = 4401.9893 EPtot = -23244.9320 BOND = 63.8738 ANGLE = 158.6364 DIHED = 110.7205 1-4 NB = 34.3334 1-4 EEL = 422.9220 VDWAALS = 3251.4227 EELEC = -27286.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15520000 TIME(PS) = 62040.000 TEMP(K) = 298.92 PRESS = 0.0 Etot = -18715.6909 EKtot = 4434.3438 EPtot = -23150.0347 BOND = 44.7785 ANGLE = 164.1285 DIHED = 113.7880 1-4 NB = 33.4424 1-4 EEL = 537.3461 VDWAALS = 3246.1949 EELEC = -27289.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15530000 TIME(PS) = 62060.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -18671.0746 EKtot = 4496.7856 EPtot = -23167.8603 BOND = 45.5487 ANGLE = 150.1957 DIHED = 109.7480 1-4 NB = 35.2184 1-4 EEL = 490.5537 VDWAALS = 3263.2297 EELEC = -27262.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15540000 TIME(PS) = 62080.000 TEMP(K) = 296.45 PRESS = 0.0 Etot = -18873.9575 EKtot = 4397.6519 EPtot = -23271.6093 BOND = 47.6970 ANGLE = 156.2752 DIHED = 113.5644 1-4 NB = 38.7169 1-4 EEL = 480.7458 VDWAALS = 3216.7352 EELEC = -27325.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 15550000 TIME(PS) = 62100.000 TEMP(K) = 306.74 PRESS = 0.0 Etot = -18610.1535 EKtot = 4550.2388 EPtot = -23160.3922 BOND = 43.8675 ANGLE = 160.6043 DIHED = 109.6326 1-4 NB = 32.2990 1-4 EEL = 578.2421 VDWAALS = 3305.3050 EELEC = -27390.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15560000 TIME(PS) = 62120.000 TEMP(K) = 299.27 PRESS = 0.0 Etot = -18773.7096 EKtot = 4439.4307 EPtot = -23213.1403 BOND = 52.4351 ANGLE = 140.5029 DIHED = 108.3499 1-4 NB = 34.6430 1-4 EEL = 543.0284 VDWAALS = 3122.1075 EELEC = -27214.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15570000 TIME(PS) = 62140.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -18768.5254 EKtot = 4482.3960 EPtot = -23250.9214 BOND = 47.7945 ANGLE = 144.7963 DIHED = 110.8106 1-4 NB = 33.1376 1-4 EEL = 540.3933 VDWAALS = 3321.3578 EELEC = -27449.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15580000 TIME(PS) = 62160.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -18748.0099 EKtot = 4495.4834 EPtot = -23243.4933 BOND = 35.7424 ANGLE = 157.1136 DIHED = 113.5037 1-4 NB = 32.4502 1-4 EEL = 568.0899 VDWAALS = 3323.8929 EELEC = -27474.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15590000 TIME(PS) = 62180.000 TEMP(K) = 295.53 PRESS = 0.0 Etot = -18902.7092 EKtot = 4383.9424 EPtot = -23286.6515 BOND = 48.3613 ANGLE = 141.3574 DIHED = 102.3185 1-4 NB = 33.9310 1-4 EEL = 494.4000 VDWAALS = 3431.6508 EELEC = -27538.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15600000 TIME(PS) = 62200.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -18713.5039 EKtot = 4497.2812 EPtot = -23210.7851 BOND = 45.2170 ANGLE = 148.5315 DIHED = 102.7315 1-4 NB = 39.3704 1-4 EEL = 544.2531 VDWAALS = 3240.4472 EELEC = -27331.3359 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15610000 TIME(PS) = 62220.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -18757.3934 EKtot = 4445.8413 EPtot = -23203.2347 BOND = 47.3245 ANGLE = 157.0931 DIHED = 107.6381 1-4 NB = 30.7892 1-4 EEL = 425.8646 VDWAALS = 3239.9237 EELEC = -27211.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15620000 TIME(PS) = 62240.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -18787.6017 EKtot = 4450.8628 EPtot = -23238.4645 BOND = 42.6163 ANGLE = 151.4962 DIHED = 112.1365 1-4 NB = 34.8327 1-4 EEL = 541.8602 VDWAALS = 3358.0250 EELEC = -27479.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15630000 TIME(PS) = 62260.000 TEMP(K) = 304.74 PRESS = 0.0 Etot = -18707.5345 EKtot = 4520.6396 EPtot = -23228.1742 BOND = 48.0202 ANGLE = 169.2263 DIHED = 110.2664 1-4 NB = 31.7650 1-4 EEL = 578.1464 VDWAALS = 3219.6331 EELEC = -27385.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15640000 TIME(PS) = 62280.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -18631.0558 EKtot = 4447.5298 EPtot = -23078.5856 BOND = 47.5627 ANGLE = 154.3778 DIHED = 116.0866 1-4 NB = 37.3239 1-4 EEL = 541.3393 VDWAALS = 3203.0995 EELEC = -27178.3756 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15650000 TIME(PS) = 62300.000 TEMP(K) = 297.64 PRESS = 0.0 Etot = -18800.2392 EKtot = 4415.3213 EPtot = -23215.5605 BOND = 36.7176 ANGLE = 150.9080 DIHED = 103.8589 1-4 NB = 35.3270 1-4 EEL = 541.2822 VDWAALS = 3232.5961 EELEC = -27316.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15660000 TIME(PS) = 62320.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -18928.9489 EKtot = 4449.8765 EPtot = -23378.8254 BOND = 39.5037 ANGLE = 152.9704 DIHED = 117.1627 1-4 NB = 36.8181 1-4 EEL = 545.8381 VDWAALS = 3236.0905 EELEC = -27507.2088 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15670000 TIME(PS) = 62340.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -18734.2310 EKtot = 4481.6353 EPtot = -23215.8662 BOND = 50.7703 ANGLE = 165.4060 DIHED = 119.4892 1-4 NB = 33.2719 1-4 EEL = 483.0195 VDWAALS = 3235.2529 EELEC = -27303.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15680000 TIME(PS) = 62360.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -18740.5751 EKtot = 4487.0366 EPtot = -23227.6117 BOND = 38.0191 ANGLE = 149.9164 DIHED = 116.2271 1-4 NB = 36.6691 1-4 EEL = 494.8437 VDWAALS = 3212.4195 EELEC = -27275.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15690000 TIME(PS) = 62380.000 TEMP(K) = 298.03 PRESS = 0.0 Etot = -18803.6107 EKtot = 4421.1025 EPtot = -23224.7133 BOND = 47.3344 ANGLE = 181.0411 DIHED = 108.2836 1-4 NB = 32.5918 1-4 EEL = 536.0018 VDWAALS = 3174.1192 EELEC = -27304.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15700000 TIME(PS) = 62400.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -18758.8481 EKtot = 4476.5586 EPtot = -23235.4067 BOND = 48.1407 ANGLE = 155.7101 DIHED = 104.4105 1-4 NB = 36.5877 1-4 EEL = 477.3053 VDWAALS = 3294.3169 EELEC = -27351.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15710000 TIME(PS) = 62420.000 TEMP(K) = 310.23 PRESS = 0.0 Etot = -18490.7371 EKtot = 4602.0010 EPtot = -23092.7381 BOND = 38.1987 ANGLE = 150.0446 DIHED = 120.4380 1-4 NB = 33.4949 1-4 EEL = 544.8743 VDWAALS = 3198.3849 EELEC = -27178.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15720000 TIME(PS) = 62440.000 TEMP(K) = 296.35 PRESS = 0.0 Etot = -18882.0513 EKtot = 4396.1162 EPtot = -23278.1675 BOND = 47.7481 ANGLE = 146.0862 DIHED = 109.9949 1-4 NB = 33.1375 1-4 EEL = 467.9913 VDWAALS = 3333.9752 EELEC = -27417.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15730000 TIME(PS) = 62460.000 TEMP(K) = 293.86 PRESS = 0.0 Etot = -18889.2625 EKtot = 4359.2666 EPtot = -23248.5291 BOND = 41.2180 ANGLE = 157.9372 DIHED = 104.7876 1-4 NB = 35.9287 1-4 EEL = 574.1997 VDWAALS = 3243.7804 EELEC = -27406.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15740000 TIME(PS) = 62480.000 TEMP(K) = 305.51 PRESS = 0.0 Etot = -18700.2980 EKtot = 4532.1191 EPtot = -23232.4171 BOND = 39.7463 ANGLE = 163.2274 DIHED = 122.0441 1-4 NB = 33.3566 1-4 EEL = 497.2898 VDWAALS = 3271.7701 EELEC = -27359.8513 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15750000 TIME(PS) = 62500.000 TEMP(K) = 306.67 PRESS = 0.0 Etot = -18570.3178 EKtot = 4549.2026 EPtot = -23119.5204 BOND = 44.0865 ANGLE = 140.7262 DIHED = 114.6543 1-4 NB = 34.5373 1-4 EEL = 505.5198 VDWAALS = 3204.3075 EELEC = -27163.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15760000 TIME(PS) = 62520.000 TEMP(K) = 310.19 PRESS = 0.0 Etot = -18621.7120 EKtot = 4601.4175 EPtot = -23223.1295 BOND = 43.4238 ANGLE = 147.8618 DIHED = 125.3567 1-4 NB = 37.9684 1-4 EEL = 494.1996 VDWAALS = 3311.8732 EELEC = -27383.8129 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15770000 TIME(PS) = 62540.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -18645.4455 EKtot = 4495.3828 EPtot = -23140.8283 BOND = 47.0203 ANGLE = 149.5449 DIHED = 106.8194 1-4 NB = 33.6547 1-4 EEL = 524.8286 VDWAALS = 3321.6394 EELEC = -27324.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15780000 TIME(PS) = 62560.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -18887.6491 EKtot = 4460.6694 EPtot = -23348.3185 BOND = 48.3900 ANGLE = 141.3464 DIHED = 114.2534 1-4 NB = 33.0822 1-4 EEL = 543.0188 VDWAALS = 3314.8074 EELEC = -27543.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15790000 TIME(PS) = 62580.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = -18732.8524 EKtot = 4517.5786 EPtot = -23250.4310 BOND = 42.9114 ANGLE = 147.2518 DIHED = 104.1758 1-4 NB = 34.5945 1-4 EEL = 520.4565 VDWAALS = 3169.7475 EELEC = -27269.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15800000 TIME(PS) = 62600.000 TEMP(K) = 307.76 PRESS = 0.0 Etot = -18680.3277 EKtot = 4565.4180 EPtot = -23245.7456 BOND = 51.5845 ANGLE = 149.0468 DIHED = 106.8112 1-4 NB = 34.8149 1-4 EEL = 578.1222 VDWAALS = 3277.5291 EELEC = -27443.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15810000 TIME(PS) = 62620.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -18633.8807 EKtot = 4500.8428 EPtot = -23134.7234 BOND = 40.4419 ANGLE = 144.6228 DIHED = 112.9070 1-4 NB = 33.3496 1-4 EEL = 528.4536 VDWAALS = 3201.0731 EELEC = -27195.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15820000 TIME(PS) = 62640.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -18680.1295 EKtot = 4496.3394 EPtot = -23176.4689 BOND = 46.2300 ANGLE = 152.7708 DIHED = 109.8884 1-4 NB = 38.3037 1-4 EEL = 479.2305 VDWAALS = 3237.7384 EELEC = -27240.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15830000 TIME(PS) = 62660.000 TEMP(K) = 296.63 PRESS = 0.0 Etot = -18813.2355 EKtot = 4400.3115 EPtot = -23213.5470 BOND = 50.6571 ANGLE = 153.0774 DIHED = 108.7779 1-4 NB = 35.7764 1-4 EEL = 463.4772 VDWAALS = 3314.2740 EELEC = -27339.5870 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15840000 TIME(PS) = 62680.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -18778.1156 EKtot = 4500.9189 EPtot = -23279.0346 BOND = 46.1847 ANGLE = 140.9308 DIHED = 115.9566 1-4 NB = 34.5236 1-4 EEL = 543.1126 VDWAALS = 3254.3562 EELEC = -27414.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15850000 TIME(PS) = 62700.000 TEMP(K) = 298.59 PRESS = 0.0 Etot = -18859.9420 EKtot = 4429.3638 EPtot = -23289.3058 BOND = 41.6690 ANGLE = 151.3034 DIHED = 101.8348 1-4 NB = 37.0531 1-4 EEL = 534.1097 VDWAALS = 3189.3845 EELEC = -27344.6602 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15860000 TIME(PS) = 62720.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -18667.2944 EKtot = 4459.0688 EPtot = -23126.3633 BOND = 49.8842 ANGLE = 142.7561 DIHED = 109.6058 1-4 NB = 35.7635 1-4 EEL = 551.2235 VDWAALS = 3188.7384 EELEC = -27204.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15870000 TIME(PS) = 62740.000 TEMP(K) = 298.78 PRESS = 0.0 Etot = -18947.7171 EKtot = 4432.2061 EPtot = -23379.9231 BOND = 42.6291 ANGLE = 161.7331 DIHED = 111.5353 1-4 NB = 38.2136 1-4 EEL = 485.7903 VDWAALS = 3240.1174 EELEC = -27459.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15880000 TIME(PS) = 62760.000 TEMP(K) = 295.02 PRESS = 0.0 Etot = -18796.7747 EKtot = 4376.3931 EPtot = -23173.1677 BOND = 42.2130 ANGLE = 163.6149 DIHED = 112.6979 1-4 NB = 36.2506 1-4 EEL = 543.2869 VDWAALS = 3157.1309 EELEC = -27228.3620 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15890000 TIME(PS) = 62780.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -18812.8933 EKtot = 4458.9858 EPtot = -23271.8791 BOND = 41.6061 ANGLE = 158.6585 DIHED = 114.7078 1-4 NB = 36.6824 1-4 EEL = 519.5959 VDWAALS = 3225.9005 EELEC = -27369.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15900000 TIME(PS) = 62800.000 TEMP(K) = 293.47 PRESS = 0.0 Etot = -18873.8484 EKtot = 4353.5083 EPtot = -23227.3567 BOND = 39.2380 ANGLE = 153.1754 DIHED = 112.7572 1-4 NB = 36.3434 1-4 EEL = 544.5013 VDWAALS = 3336.6833 EELEC = -27450.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15910000 TIME(PS) = 62820.000 TEMP(K) = 297.93 PRESS = 0.0 Etot = -18876.9138 EKtot = 4419.6816 EPtot = -23296.5954 BOND = 56.4518 ANGLE = 157.1964 DIHED = 104.4180 1-4 NB = 34.8428 1-4 EEL = 517.5464 VDWAALS = 3262.7760 EELEC = -27429.8269 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15920000 TIME(PS) = 62840.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -18886.8784 EKtot = 4459.5962 EPtot = -23346.4746 BOND = 46.9079 ANGLE = 147.8330 DIHED = 106.1638 1-4 NB = 30.0110 1-4 EEL = 483.7806 VDWAALS = 3214.3575 EELEC = -27375.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15930000 TIME(PS) = 62860.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -18780.6489 EKtot = 4438.6436 EPtot = -23219.2925 BOND = 47.2857 ANGLE = 146.0759 DIHED = 109.2852 1-4 NB = 34.6960 1-4 EEL = 525.8976 VDWAALS = 3322.4705 EELEC = -27405.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15940000 TIME(PS) = 62880.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -18786.7873 EKtot = 4468.8286 EPtot = -23255.6159 BOND = 46.9448 ANGLE = 152.9209 DIHED = 112.7176 1-4 NB = 33.2046 1-4 EEL = 475.9478 VDWAALS = 3333.0869 EELEC = -27410.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15950000 TIME(PS) = 62900.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -18866.6023 EKtot = 4467.8306 EPtot = -23334.4329 BOND = 63.8155 ANGLE = 156.5820 DIHED = 104.1825 1-4 NB = 33.1638 1-4 EEL = 477.2015 VDWAALS = 3278.6494 EELEC = -27448.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15960000 TIME(PS) = 62920.000 TEMP(K) = 297.72 PRESS = 0.0 Etot = -18874.4541 EKtot = 4416.5171 EPtot = -23290.9712 BOND = 45.1856 ANGLE = 157.0432 DIHED = 114.6530 1-4 NB = 36.9351 1-4 EEL = 498.3565 VDWAALS = 3214.2025 EELEC = -27357.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15970000 TIME(PS) = 62940.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -18833.7959 EKtot = 4450.7036 EPtot = -23284.4995 BOND = 49.0040 ANGLE = 149.6279 DIHED = 107.9459 1-4 NB = 31.5368 1-4 EEL = 489.2902 VDWAALS = 3122.2086 EELEC = -27234.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15980000 TIME(PS) = 62960.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -18895.9987 EKtot = 4440.6479 EPtot = -23336.6467 BOND = 43.7725 ANGLE = 144.3937 DIHED = 107.1039 1-4 NB = 36.5780 1-4 EEL = 493.9843 VDWAALS = 3412.1927 EELEC = -27574.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 15990000 TIME(PS) = 62980.000 TEMP(K) = 294.40 PRESS = 0.0 Etot = -18795.0984 EKtot = 4367.3052 EPtot = -23162.4036 BOND = 51.0376 ANGLE = 153.9875 DIHED = 114.9874 1-4 NB = 32.0875 1-4 EEL = 524.9770 VDWAALS = 3220.1391 EELEC = -27259.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16000000 TIME(PS) = 63000.000 TEMP(K) = 298.87 PRESS = 0.0 Etot = -18883.4522 EKtot = 4433.4956 EPtot = -23316.9478 BOND = 44.3477 ANGLE = 132.9728 DIHED = 108.9747 1-4 NB = 35.2806 1-4 EEL = 499.6956 VDWAALS = 3200.5788 EELEC = -27338.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16010000 TIME(PS) = 63020.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -18859.8449 EKtot = 4450.0552 EPtot = -23309.9000 BOND = 52.8002 ANGLE = 148.0211 DIHED = 101.4670 1-4 NB = 35.6534 1-4 EEL = 494.3138 VDWAALS = 3327.9353 EELEC = -27470.0909 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16020000 TIME(PS) = 63040.000 TEMP(K) = 305.88 PRESS = 0.0 Etot = -18765.7512 EKtot = 4537.5488 EPtot = -23303.3000 BOND = 43.2487 ANGLE = 149.9543 DIHED = 104.2451 1-4 NB = 34.9718 1-4 EEL = 519.4952 VDWAALS = 3293.0982 EELEC = -27448.3133 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16030000 TIME(PS) = 63060.000 TEMP(K) = 306.79 PRESS = 0.0 Etot = -18629.4463 EKtot = 4551.0854 EPtot = -23180.5317 BOND = 50.9715 ANGLE = 159.9345 DIHED = 105.0838 1-4 NB = 34.7300 1-4 EEL = 478.1537 VDWAALS = 3348.9119 EELEC = -27358.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16040000 TIME(PS) = 63080.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -18692.9590 EKtot = 4495.6011 EPtot = -23188.5601 BOND = 59.3154 ANGLE = 156.0905 DIHED = 103.6410 1-4 NB = 34.5256 1-4 EEL = 516.3017 VDWAALS = 3146.1986 EELEC = -27204.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16050000 TIME(PS) = 63100.000 TEMP(K) = 298.77 PRESS = 0.0 Etot = -18846.2266 EKtot = 4432.0381 EPtot = -23278.2647 BOND = 52.3376 ANGLE = 151.5932 DIHED = 104.9135 1-4 NB = 34.8272 1-4 EEL = 472.0199 VDWAALS = 3289.7458 EELEC = -27383.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16060000 TIME(PS) = 63120.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -18955.3430 EKtot = 4494.1318 EPtot = -23449.4748 BOND = 40.3082 ANGLE = 171.4209 DIHED = 101.7543 1-4 NB = 32.0582 1-4 EEL = 474.3777 VDWAALS = 3282.8341 EELEC = -27552.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16070000 TIME(PS) = 63140.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -18749.9165 EKtot = 4471.2339 EPtot = -23221.1504 BOND = 47.5099 ANGLE = 144.2735 DIHED = 108.8255 1-4 NB = 32.6636 1-4 EEL = 529.5292 VDWAALS = 3234.2312 EELEC = -27318.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 16080000 TIME(PS) = 63160.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -18925.9906 EKtot = 4511.2051 EPtot = -23437.1957 BOND = 45.3806 ANGLE = 146.2473 DIHED = 103.2481 1-4 NB = 34.1987 1-4 EEL = 486.0741 VDWAALS = 3390.2908 EELEC = -27642.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16090000 TIME(PS) = 63180.000 TEMP(K) = 295.70 PRESS = 0.0 Etot = -18799.2999 EKtot = 4386.6011 EPtot = -23185.9010 BOND = 52.0963 ANGLE = 151.3699 DIHED = 105.4952 1-4 NB = 34.8576 1-4 EEL = 488.2751 VDWAALS = 3311.8155 EELEC = -27329.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16100000 TIME(PS) = 63200.000 TEMP(K) = 295.60 PRESS = 0.0 Etot = -18870.9845 EKtot = 4384.9756 EPtot = -23255.9601 BOND = 51.6008 ANGLE = 147.8848 DIHED = 106.5850 1-4 NB = 34.2208 1-4 EEL = 482.5685 VDWAALS = 3330.3379 EELEC = -27409.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16110000 TIME(PS) = 63220.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -18671.8736 EKtot = 4496.0884 EPtot = -23167.9620 BOND = 47.0725 ANGLE = 152.3444 DIHED = 107.0668 1-4 NB = 32.4378 1-4 EEL = 487.2529 VDWAALS = 3202.6191 EELEC = -27196.7555 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16120000 TIME(PS) = 63240.000 TEMP(K) = 307.58 PRESS = 0.0 Etot = -18667.8438 EKtot = 4562.7544 EPtot = -23230.5982 BOND = 47.1623 ANGLE = 158.6123 DIHED = 118.3866 1-4 NB = 38.2095 1-4 EEL = 538.5236 VDWAALS = 3352.4835 EELEC = -27483.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16130000 TIME(PS) = 63260.000 TEMP(K) = 298.67 PRESS = 0.0 Etot = -18778.1956 EKtot = 4430.5591 EPtot = -23208.7547 BOND = 48.0819 ANGLE = 167.4326 DIHED = 108.7012 1-4 NB = 35.8967 1-4 EEL = 497.0936 VDWAALS = 3241.5318 EELEC = -27307.4925 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16140000 TIME(PS) = 63280.000 TEMP(K) = 298.02 PRESS = 0.0 Etot = -18973.0331 EKtot = 4420.8755 EPtot = -23393.9086 BOND = 56.3508 ANGLE = 164.7712 DIHED = 108.3423 1-4 NB = 36.5117 1-4 EEL = 480.9126 VDWAALS = 3315.3113 EELEC = -27556.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16150000 TIME(PS) = 63300.000 TEMP(K) = 297.65 PRESS = 0.0 Etot = -18913.3507 EKtot = 4415.3960 EPtot = -23328.7467 BOND = 46.8476 ANGLE = 148.3985 DIHED = 119.2998 1-4 NB = 33.2201 1-4 EEL = 495.9147 VDWAALS = 3359.9634 EELEC = -27532.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16160000 TIME(PS) = 63320.000 TEMP(K) = 299.63 PRESS = 0.0 Etot = -18741.5767 EKtot = 4444.8569 EPtot = -23186.4337 BOND = 45.1578 ANGLE = 160.2276 DIHED = 112.6720 1-4 NB = 34.7627 1-4 EEL = 426.3146 VDWAALS = 3195.3114 EELEC = -27160.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16170000 TIME(PS) = 63340.000 TEMP(K) = 297.25 PRESS = 0.0 Etot = -18866.3319 EKtot = 4409.5801 EPtot = -23275.9120 BOND = 46.3859 ANGLE = 155.9795 DIHED = 117.2947 1-4 NB = 32.7640 1-4 EEL = 487.9097 VDWAALS = 3279.6535 EELEC = -27395.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16180000 TIME(PS) = 63360.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -18870.0386 EKtot = 4484.5132 EPtot = -23354.5518 BOND = 43.3736 ANGLE = 164.2762 DIHED = 112.3744 1-4 NB = 34.9130 1-4 EEL = 482.3520 VDWAALS = 3324.0265 EELEC = -27515.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16190000 TIME(PS) = 63380.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -18795.7963 EKtot = 4466.4043 EPtot = -23262.2006 BOND = 48.3197 ANGLE = 152.2742 DIHED = 108.9551 1-4 NB = 30.8015 1-4 EEL = 522.6101 VDWAALS = 3168.2265 EELEC = -27293.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16200000 TIME(PS) = 63400.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -18843.2273 EKtot = 4458.2915 EPtot = -23301.5188 BOND = 53.1959 ANGLE = 151.1268 DIHED = 110.6259 1-4 NB = 34.8776 1-4 EEL = 518.9555 VDWAALS = 3300.0255 EELEC = -27470.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16210000 TIME(PS) = 63420.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -18948.8369 EKtot = 4466.0781 EPtot = -23414.9150 BOND = 48.7418 ANGLE = 136.6779 DIHED = 106.4458 1-4 NB = 36.7627 1-4 EEL = 490.5017 VDWAALS = 3310.9150 EELEC = -27544.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16220000 TIME(PS) = 63440.000 TEMP(K) = 296.69 PRESS = 0.0 Etot = -18830.6620 EKtot = 4401.2861 EPtot = -23231.9481 BOND = 39.4779 ANGLE = 145.0174 DIHED = 108.2447 1-4 NB = 36.7976 1-4 EEL = 498.2582 VDWAALS = 3211.5116 EELEC = -27271.2555 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16230000 TIME(PS) = 63460.000 TEMP(K) = 299.20 PRESS = 0.0 Etot = -18855.4397 EKtot = 4438.3975 EPtot = -23293.8372 BOND = 53.7479 ANGLE = 144.2274 DIHED = 108.6096 1-4 NB = 37.3926 1-4 EEL = 497.0363 VDWAALS = 3339.0870 EELEC = -27473.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16240000 TIME(PS) = 63480.000 TEMP(K) = 299.20 PRESS = 0.0 Etot = -18762.6262 EKtot = 4438.4844 EPtot = -23201.1106 BOND = 51.2443 ANGLE = 146.6749 DIHED = 112.2740 1-4 NB = 34.1396 1-4 EEL = 474.2409 VDWAALS = 3331.0514 EELEC = -27350.7357 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16250000 TIME(PS) = 63500.000 TEMP(K) = 297.94 PRESS = 0.0 Etot = -18848.3980 EKtot = 4419.7539 EPtot = -23268.1519 BOND = 43.9587 ANGLE = 148.8240 DIHED = 106.6756 1-4 NB = 35.1815 1-4 EEL = 485.0337 VDWAALS = 3255.4065 EELEC = -27343.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16260000 TIME(PS) = 63520.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -18695.0926 EKtot = 4499.5322 EPtot = -23194.6249 BOND = 42.6085 ANGLE = 152.4918 DIHED = 104.6661 1-4 NB = 36.4590 1-4 EEL = 524.3267 VDWAALS = 3207.0537 EELEC = -27262.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16270000 TIME(PS) = 63540.000 TEMP(K) = 305.66 PRESS = 0.0 Etot = -18730.5675 EKtot = 4534.2480 EPtot = -23264.8156 BOND = 56.8124 ANGLE = 141.2507 DIHED = 110.7751 1-4 NB = 38.3419 1-4 EEL = 588.7155 VDWAALS = 3321.5263 EELEC = -27522.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16280000 TIME(PS) = 63560.000 TEMP(K) = 298.04 PRESS = 0.0 Etot = -18724.4437 EKtot = 4421.3101 EPtot = -23145.7538 BOND = 47.1602 ANGLE = 153.8614 DIHED = 109.3873 1-4 NB = 36.6900 1-4 EEL = 550.0841 VDWAALS = 3318.4782 EELEC = -27361.4149 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16290000 TIME(PS) = 63580.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -18957.1646 EKtot = 4450.2563 EPtot = -23407.4209 BOND = 45.2617 ANGLE = 165.3118 DIHED = 109.3464 1-4 NB = 34.4664 1-4 EEL = 492.5402 VDWAALS = 3283.4640 EELEC = -27537.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16300000 TIME(PS) = 63600.000 TEMP(K) = 296.75 PRESS = 0.0 Etot = -18806.6798 EKtot = 4402.1699 EPtot = -23208.8498 BOND = 46.0681 ANGLE = 155.0277 DIHED = 110.6303 1-4 NB = 37.9862 1-4 EEL = 487.3110 VDWAALS = 3226.2435 EELEC = -27272.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16310000 TIME(PS) = 63620.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -18780.5895 EKtot = 4447.5796 EPtot = -23228.1691 BOND = 48.6198 ANGLE = 158.3055 DIHED = 115.9254 1-4 NB = 27.9946 1-4 EEL = 514.9851 VDWAALS = 3306.7286 EELEC = -27400.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16320000 TIME(PS) = 63640.000 TEMP(K) = 306.93 PRESS = 0.0 Etot = -18669.6319 EKtot = 4553.1836 EPtot = -23222.8155 BOND = 42.3915 ANGLE = 149.3880 DIHED = 108.3361 1-4 NB = 34.2637 1-4 EEL = 514.7606 VDWAALS = 3237.5715 EELEC = -27309.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16330000 TIME(PS) = 63660.000 TEMP(K) = 306.14 PRESS = 0.0 Etot = -18718.0644 EKtot = 4541.4097 EPtot = -23259.4741 BOND = 51.4248 ANGLE = 156.3795 DIHED = 105.1575 1-4 NB = 34.0921 1-4 EEL = 485.6259 VDWAALS = 3308.1481 EELEC = -27400.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16340000 TIME(PS) = 63680.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -18780.0077 EKtot = 4510.9106 EPtot = -23290.9183 BOND = 43.7152 ANGLE = 152.3008 DIHED = 101.6099 1-4 NB = 35.9414 1-4 EEL = 501.6206 VDWAALS = 3296.4843 EELEC = -27422.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16350000 TIME(PS) = 63700.000 TEMP(K) = 290.05 PRESS = 0.0 Etot = -18953.3949 EKtot = 4302.7524 EPtot = -23256.1473 BOND = 46.4942 ANGLE = 139.7663 DIHED = 116.1444 1-4 NB = 35.2166 1-4 EEL = 490.8495 VDWAALS = 3231.0431 EELEC = -27315.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16360000 TIME(PS) = 63720.000 TEMP(K) = 299.25 PRESS = 0.0 Etot = -18862.0003 EKtot = 4439.1323 EPtot = -23301.1326 BOND = 50.8371 ANGLE = 137.3666 DIHED = 106.5152 1-4 NB = 35.6338 1-4 EEL = 580.7720 VDWAALS = 3330.3886 EELEC = -27542.6458 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16370000 TIME(PS) = 63740.000 TEMP(K) = 304.29 PRESS = 0.0 Etot = -18670.7855 EKtot = 4513.9038 EPtot = -23184.6893 BOND = 48.1585 ANGLE = 165.4338 DIHED = 117.2621 1-4 NB = 37.0999 1-4 EEL = 582.2973 VDWAALS = 3390.0104 EELEC = -27524.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16380000 TIME(PS) = 63760.000 TEMP(K) = 305.86 PRESS = 0.0 Etot = -18666.8438 EKtot = 4537.2920 EPtot = -23204.1358 BOND = 41.2797 ANGLE = 159.8901 DIHED = 107.0987 1-4 NB = 34.7895 1-4 EEL = 484.3720 VDWAALS = 3187.9920 EELEC = -27219.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16390000 TIME(PS) = 63780.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -18793.8838 EKtot = 4500.5815 EPtot = -23294.4654 BOND = 43.5566 ANGLE = 152.9311 DIHED = 114.3070 1-4 NB = 35.4486 1-4 EEL = 528.6353 VDWAALS = 3229.5294 EELEC = -27398.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16400000 TIME(PS) = 63800.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -18718.0830 EKtot = 4494.5972 EPtot = -23212.6801 BOND = 53.0138 ANGLE = 158.5857 DIHED = 110.2242 1-4 NB = 35.2651 1-4 EEL = 467.1436 VDWAALS = 3265.4855 EELEC = -27302.3981 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16410000 TIME(PS) = 63820.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -18758.5121 EKtot = 4495.3232 EPtot = -23253.8354 BOND = 50.3927 ANGLE = 152.6811 DIHED = 113.8529 1-4 NB = 34.3781 1-4 EEL = 498.0559 VDWAALS = 3250.0571 EELEC = -27353.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16420000 TIME(PS) = 63840.000 TEMP(K) = 297.98 PRESS = 0.0 Etot = -18933.4707 EKtot = 4420.3867 EPtot = -23353.8574 BOND = 47.0238 ANGLE = 145.4715 DIHED = 104.6963 1-4 NB = 34.9067 1-4 EEL = 494.6593 VDWAALS = 3239.2912 EELEC = -27419.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16430000 TIME(PS) = 63860.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -18687.7738 EKtot = 4448.7178 EPtot = -23136.4915 BOND = 43.6402 ANGLE = 144.5079 DIHED = 109.5852 1-4 NB = 37.4762 1-4 EEL = 537.3182 VDWAALS = 3366.7404 EELEC = -27375.7598 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16440000 TIME(PS) = 63880.000 TEMP(K) = 296.72 PRESS = 0.0 Etot = -18977.1342 EKtot = 4401.6006 EPtot = -23378.7348 BOND = 50.7784 ANGLE = 145.7475 DIHED = 112.4904 1-4 NB = 36.4341 1-4 EEL = 484.2602 VDWAALS = 3362.0122 EELEC = -27570.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16450000 TIME(PS) = 63900.000 TEMP(K) = 308.15 PRESS = 0.0 Etot = -18542.9349 EKtot = 4571.2822 EPtot = -23114.2171 BOND = 48.6755 ANGLE = 148.9057 DIHED = 113.8151 1-4 NB = 35.2567 1-4 EEL = 515.9917 VDWAALS = 3252.4189 EELEC = -27229.2808 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16460000 TIME(PS) = 63920.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -18792.6839 EKtot = 4451.0205 EPtot = -23243.7044 BOND = 34.8064 ANGLE = 160.2418 DIHED = 113.5486 1-4 NB = 30.6871 1-4 EEL = 542.9524 VDWAALS = 3307.0398 EELEC = -27432.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16470000 TIME(PS) = 63940.000 TEMP(K) = 298.60 PRESS = 0.0 Etot = -18971.4175 EKtot = 4429.5864 EPtot = -23401.0039 BOND = 41.2446 ANGLE = 153.9747 DIHED = 122.2347 1-4 NB = 40.1952 1-4 EEL = 478.3282 VDWAALS = 3298.1134 EELEC = -27535.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16480000 TIME(PS) = 63960.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -18626.1539 EKtot = 4481.1333 EPtot = -23107.2872 BOND = 41.8134 ANGLE = 147.0403 DIHED = 111.6895 1-4 NB = 39.2146 1-4 EEL = 554.3518 VDWAALS = 3340.0347 EELEC = -27341.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16490000 TIME(PS) = 63980.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -18769.4770 EKtot = 4464.3765 EPtot = -23233.8535 BOND = 46.9114 ANGLE = 157.1233 DIHED = 114.6397 1-4 NB = 34.5841 1-4 EEL = 485.5361 VDWAALS = 3178.9786 EELEC = -27251.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500000 TIME(PS) = 64000.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -18754.9365 EKtot = 4456.5259 EPtot = -23211.4624 BOND = 40.3433 ANGLE = 150.6513 DIHED = 108.7447 1-4 NB = 36.1929 1-4 EEL = 535.5785 VDWAALS = 3264.3518 EELEC = -27347.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16510000 TIME(PS) = 64020.000 TEMP(K) = 295.79 PRESS = 0.0 Etot = -18896.0465 EKtot = 4387.8911 EPtot = -23283.9376 BOND = 43.9345 ANGLE = 157.8109 DIHED = 105.6685 1-4 NB = 33.3200 1-4 EEL = 514.0137 VDWAALS = 3223.9223 EELEC = -27362.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16520000 TIME(PS) = 64040.000 TEMP(K) = 295.51 PRESS = 0.0 Etot = -18904.1623 EKtot = 4383.7666 EPtot = -23287.9289 BOND = 46.2591 ANGLE = 145.4278 DIHED = 103.2641 1-4 NB = 39.0296 1-4 EEL = 500.7277 VDWAALS = 3366.2526 EELEC = -27488.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16530000 TIME(PS) = 64060.000 TEMP(K) = 309.21 PRESS = 0.0 Etot = -18597.3602 EKtot = 4586.9497 EPtot = -23184.3099 BOND = 46.5359 ANGLE = 148.2084 DIHED = 105.5195 1-4 NB = 35.7826 1-4 EEL = 577.7904 VDWAALS = 3152.7741 EELEC = -27250.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16540000 TIME(PS) = 64080.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -18813.8217 EKtot = 4450.4341 EPtot = -23264.2558 BOND = 44.4255 ANGLE = 164.6280 DIHED = 103.1542 1-4 NB = 35.7983 1-4 EEL = 533.9461 VDWAALS = 3216.1911 EELEC = -27362.3989 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16550000 TIME(PS) = 64100.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -18781.4870 EKtot = 4478.8213 EPtot = -23260.3083 BOND = 37.6459 ANGLE = 153.9839 DIHED = 106.2386 1-4 NB = 35.8272 1-4 EEL = 475.0286 VDWAALS = 3192.3707 EELEC = -27261.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16560000 TIME(PS) = 64120.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -18742.3867 EKtot = 4445.5542 EPtot = -23187.9409 BOND = 48.7380 ANGLE = 148.0241 DIHED = 104.3912 1-4 NB = 33.8518 1-4 EEL = 534.8427 VDWAALS = 3363.4688 EELEC = -27421.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16570000 TIME(PS) = 64140.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -18758.1475 EKtot = 4484.6675 EPtot = -23242.8150 BOND = 46.5171 ANGLE = 159.2179 DIHED = 109.5773 1-4 NB = 40.7102 1-4 EEL = 586.0954 VDWAALS = 3222.2690 EELEC = -27407.2019 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16580000 TIME(PS) = 64160.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -18635.4981 EKtot = 4487.9580 EPtot = -23123.4561 BOND = 46.6022 ANGLE = 164.6130 DIHED = 110.9440 1-4 NB = 39.9266 1-4 EEL = 493.2733 VDWAALS = 3233.6307 EELEC = -27212.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16590000 TIME(PS) = 64180.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -18765.0312 EKtot = 4504.6445 EPtot = -23269.6758 BOND = 45.7615 ANGLE = 154.2270 DIHED = 108.2268 1-4 NB = 39.8548 1-4 EEL = 496.9445 VDWAALS = 3290.8958 EELEC = -27405.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16600000 TIME(PS) = 64200.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -18750.3935 EKtot = 4447.6069 EPtot = -23198.0004 BOND = 47.0811 ANGLE = 151.4855 DIHED = 100.9201 1-4 NB = 37.0099 1-4 EEL = 578.5313 VDWAALS = 3152.6679 EELEC = -27265.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16610000 TIME(PS) = 64220.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -18799.7110 EKtot = 4446.3599 EPtot = -23246.0709 BOND = 42.8678 ANGLE = 150.7370 DIHED = 108.2269 1-4 NB = 35.5973 1-4 EEL = 482.1284 VDWAALS = 3314.6837 EELEC = -27380.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16620000 TIME(PS) = 64240.000 TEMP(K) = 298.38 PRESS = 0.0 Etot = -18798.9865 EKtot = 4426.3018 EPtot = -23225.2883 BOND = 46.3679 ANGLE = 157.0055 DIHED = 111.1306 1-4 NB = 34.2645 1-4 EEL = 539.8322 VDWAALS = 3269.6747 EELEC = -27383.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16630000 TIME(PS) = 64260.000 TEMP(K) = 299.06 PRESS = 0.0 Etot = -18692.2334 EKtot = 4436.4438 EPtot = -23128.6773 BOND = 48.6206 ANGLE = 155.2998 DIHED = 106.5261 1-4 NB = 33.7428 1-4 EEL = 582.0163 VDWAALS = 3281.6188 EELEC = -27336.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16640000 TIME(PS) = 64280.000 TEMP(K) = 304.72 PRESS = 0.0 Etot = -18737.7969 EKtot = 4520.3359 EPtot = -23258.1328 BOND = 43.1110 ANGLE = 146.9176 DIHED = 116.0085 1-4 NB = 33.6594 1-4 EEL = 495.3568 VDWAALS = 3240.2287 EELEC = -27333.4149 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16650000 TIME(PS) = 64300.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -18713.6382 EKtot = 4469.8110 EPtot = -23183.4492 BOND = 42.5089 ANGLE = 153.8737 DIHED = 111.0926 1-4 NB = 35.2398 1-4 EEL = 546.3747 VDWAALS = 3304.7853 EELEC = -27377.3243 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16660000 TIME(PS) = 64320.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -18799.4081 EKtot = 4449.3057 EPtot = -23248.7137 BOND = 46.7846 ANGLE = 157.3749 DIHED = 114.9837 1-4 NB = 34.9274 1-4 EEL = 493.4668 VDWAALS = 3285.4050 EELEC = -27381.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16670000 TIME(PS) = 64340.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -18691.8096 EKtot = 4453.9868 EPtot = -23145.7964 BOND = 45.5194 ANGLE = 149.1988 DIHED = 111.7968 1-4 NB = 33.3780 1-4 EEL = 567.1295 VDWAALS = 3270.0076 EELEC = -27322.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16680000 TIME(PS) = 64360.000 TEMP(K) = 311.65 PRESS = 0.0 Etot = -18493.6478 EKtot = 4623.1250 EPtot = -23116.7728 BOND = 39.2219 ANGLE = 165.1752 DIHED = 118.4588 1-4 NB = 36.2471 1-4 EEL = 574.4285 VDWAALS = 3382.5889 EELEC = -27432.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16690000 TIME(PS) = 64380.000 TEMP(K) = 308.15 PRESS = 0.0 Etot = -18640.1502 EKtot = 4571.1475 EPtot = -23211.2976 BOND = 51.5494 ANGLE = 167.3540 DIHED = 111.1194 1-4 NB = 31.0535 1-4 EEL = 489.5845 VDWAALS = 3179.4879 EELEC = -27241.4463 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16700000 TIME(PS) = 64400.000 TEMP(K) = 296.39 PRESS = 0.0 Etot = -18938.9909 EKtot = 4396.7305 EPtot = -23335.7214 BOND = 37.7757 ANGLE = 143.0439 DIHED = 111.0201 1-4 NB = 33.8004 1-4 EEL = 494.8740 VDWAALS = 3305.4720 EELEC = -27461.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16710000 TIME(PS) = 64420.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -18705.2765 EKtot = 4494.9048 EPtot = -23200.1813 BOND = 53.8464 ANGLE = 147.3852 DIHED = 114.0490 1-4 NB = 37.5823 1-4 EEL = 539.4460 VDWAALS = 3242.5105 EELEC = -27335.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16720000 TIME(PS) = 64440.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -18759.7292 EKtot = 4494.8477 EPtot = -23254.5768 BOND = 53.0375 ANGLE = 159.2521 DIHED = 108.4341 1-4 NB = 32.4004 1-4 EEL = 579.5496 VDWAALS = 3175.7932 EELEC = -27363.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16730000 TIME(PS) = 64460.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -18690.5183 EKtot = 4466.3081 EPtot = -23156.8264 BOND = 47.2951 ANGLE = 140.6718 DIHED = 109.2705 1-4 NB = 40.6345 1-4 EEL = 491.8182 VDWAALS = 3253.6056 EELEC = -27240.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16740000 TIME(PS) = 64480.000 TEMP(K) = 297.32 PRESS = 0.0 Etot = -18853.3614 EKtot = 4410.5498 EPtot = -23263.9112 BOND = 48.7537 ANGLE = 152.5072 DIHED = 108.2567 1-4 NB = 36.9404 1-4 EEL = 539.1534 VDWAALS = 3246.1351 EELEC = -27395.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16750000 TIME(PS) = 64500.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -18771.9022 EKtot = 4500.4126 EPtot = -23272.3148 BOND = 41.2399 ANGLE = 161.4401 DIHED = 116.9894 1-4 NB = 35.5622 1-4 EEL = 481.4066 VDWAALS = 3399.0596 EELEC = -27508.0126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16760000 TIME(PS) = 64520.000 TEMP(K) = 298.96 PRESS = 0.0 Etot = -18786.4098 EKtot = 4434.9229 EPtot = -23221.3327 BOND = 43.6168 ANGLE = 150.6131 DIHED = 118.5397 1-4 NB = 33.0283 1-4 EEL = 493.2493 VDWAALS = 3270.7845 EELEC = -27331.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16770000 TIME(PS) = 64540.000 TEMP(K) = 298.43 PRESS = 0.0 Etot = -18861.5561 EKtot = 4426.9702 EPtot = -23288.5263 BOND = 40.9083 ANGLE = 159.8161 DIHED = 104.9962 1-4 NB = 33.7089 1-4 EEL = 441.5054 VDWAALS = 3146.4025 EELEC = -27215.8638 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16780000 TIME(PS) = 64560.000 TEMP(K) = 298.69 PRESS = 0.0 Etot = -18761.2001 EKtot = 4430.8838 EPtot = -23192.0839 BOND = 53.6759 ANGLE = 151.6655 DIHED = 113.8722 1-4 NB = 35.1031 1-4 EEL = 434.0942 VDWAALS = 3324.6926 EELEC = -27305.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16790000 TIME(PS) = 64580.000 TEMP(K) = 297.96 PRESS = 0.0 Etot = -18932.2339 EKtot = 4420.0015 EPtot = -23352.2353 BOND = 47.2268 ANGLE = 158.8960 DIHED = 104.5244 1-4 NB = 29.3778 1-4 EEL = 539.3674 VDWAALS = 3236.3618 EELEC = -27467.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16800000 TIME(PS) = 64600.000 TEMP(K) = 305.11 PRESS = 0.0 Etot = -18761.0863 EKtot = 4526.0571 EPtot = -23287.1435 BOND = 40.6740 ANGLE = 149.1662 DIHED = 111.3320 1-4 NB = 41.7855 1-4 EEL = 491.3656 VDWAALS = 3293.1681 EELEC = -27414.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16810000 TIME(PS) = 64620.000 TEMP(K) = 296.77 PRESS = 0.0 Etot = -18893.5408 EKtot = 4402.4658 EPtot = -23296.0066 BOND = 41.6626 ANGLE = 161.5272 DIHED = 118.2909 1-4 NB = 37.6610 1-4 EEL = 528.4754 VDWAALS = 3450.7554 EELEC = -27634.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16820000 TIME(PS) = 64640.000 TEMP(K) = 308.29 PRESS = 0.0 Etot = -18696.8126 EKtot = 4573.2251 EPtot = -23270.0377 BOND = 41.2682 ANGLE = 156.1074 DIHED = 110.3846 1-4 NB = 34.5235 1-4 EEL = 567.3404 VDWAALS = 3297.9100 EELEC = -27477.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16830000 TIME(PS) = 64660.000 TEMP(K) = 309.81 PRESS = 0.0 Etot = -18697.5339 EKtot = 4595.7915 EPtot = -23293.3254 BOND = 50.6240 ANGLE = 146.4333 DIHED = 113.7561 1-4 NB = 32.2653 1-4 EEL = 433.1127 VDWAALS = 3233.5744 EELEC = -27303.0912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16840000 TIME(PS) = 64680.000 TEMP(K) = 299.16 PRESS = 0.0 Etot = -18874.5964 EKtot = 4437.8667 EPtot = -23312.4631 BOND = 40.1090 ANGLE = 158.3344 DIHED = 115.6171 1-4 NB = 33.7274 1-4 EEL = 486.0031 VDWAALS = 3364.4054 EELEC = -27510.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16850000 TIME(PS) = 64700.000 TEMP(K) = 294.33 PRESS = 0.0 Etot = -18960.5360 EKtot = 4366.2651 EPtot = -23326.8011 BOND = 41.8704 ANGLE = 155.1769 DIHED = 106.2959 1-4 NB = 34.0736 1-4 EEL = 422.8574 VDWAALS = 3362.3220 EELEC = -27449.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16860000 TIME(PS) = 64720.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -18839.3595 EKtot = 4447.8706 EPtot = -23287.2301 BOND = 53.1428 ANGLE = 169.9371 DIHED = 119.7610 1-4 NB = 37.8126 1-4 EEL = 481.9359 VDWAALS = 3233.0026 EELEC = -27382.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16870000 TIME(PS) = 64740.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -18762.6299 EKtot = 4491.0425 EPtot = -23253.6724 BOND = 46.3628 ANGLE = 152.1442 DIHED = 117.1227 1-4 NB = 32.7413 1-4 EEL = 482.3174 VDWAALS = 3448.8101 EELEC = -27533.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16880000 TIME(PS) = 64760.000 TEMP(K) = 307.12 PRESS = 0.0 Etot = -18701.5433 EKtot = 4555.9204 EPtot = -23257.4637 BOND = 47.7330 ANGLE = 149.8098 DIHED = 114.7797 1-4 NB = 28.7356 1-4 EEL = 479.9333 VDWAALS = 3215.1647 EELEC = -27293.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16890000 TIME(PS) = 64780.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -18780.3265 EKtot = 4467.6094 EPtot = -23247.9359 BOND = 49.0136 ANGLE = 151.9616 DIHED = 111.8510 1-4 NB = 38.1800 1-4 EEL = 494.5141 VDWAALS = 3254.4492 EELEC = -27347.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16900000 TIME(PS) = 64800.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -18752.7505 EKtot = 4452.2842 EPtot = -23205.0347 BOND = 39.8271 ANGLE = 149.8929 DIHED = 109.4499 1-4 NB = 39.3036 1-4 EEL = 589.6500 VDWAALS = 3271.0604 EELEC = -27404.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16910000 TIME(PS) = 64820.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -18823.0936 EKtot = 4465.2520 EPtot = -23288.3456 BOND = 45.0944 ANGLE = 159.8528 DIHED = 109.7677 1-4 NB = 38.1581 1-4 EEL = 493.7453 VDWAALS = 3406.4247 EELEC = -27541.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16920000 TIME(PS) = 64840.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -18806.2560 EKtot = 4478.1304 EPtot = -23284.3864 BOND = 43.7682 ANGLE = 163.8476 DIHED = 106.7846 1-4 NB = 28.7600 1-4 EEL = 518.1938 VDWAALS = 3376.8037 EELEC = -27522.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16930000 TIME(PS) = 64860.000 TEMP(K) = 305.46 PRESS = 0.0 Etot = -18672.1840 EKtot = 4531.2896 EPtot = -23203.4735 BOND = 48.9101 ANGLE = 159.6702 DIHED = 115.3408 1-4 NB = 31.5249 1-4 EEL = 514.8672 VDWAALS = 3321.2206 EELEC = -27395.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16940000 TIME(PS) = 64880.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -18847.0956 EKtot = 4456.5151 EPtot = -23303.6108 BOND = 39.3668 ANGLE = 149.6491 DIHED = 113.6121 1-4 NB = 33.7894 1-4 EEL = 495.8607 VDWAALS = 3356.4557 EELEC = -27492.3446 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16950000 TIME(PS) = 64900.000 TEMP(K) = 304.23 PRESS = 0.0 Etot = -18663.0092 EKtot = 4513.1211 EPtot = -23176.1303 BOND = 51.7187 ANGLE = 152.6017 DIHED = 107.3686 1-4 NB = 35.4271 1-4 EEL = 520.3618 VDWAALS = 3313.2260 EELEC = -27356.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16960000 TIME(PS) = 64920.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = -18659.2763 EKtot = 4517.4673 EPtot = -23176.7436 BOND = 45.5872 ANGLE = 161.6536 DIHED = 113.2359 1-4 NB = 35.8928 1-4 EEL = 497.4137 VDWAALS = 3328.9580 EELEC = -27359.4848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16970000 TIME(PS) = 64940.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -18835.4551 EKtot = 4503.8794 EPtot = -23339.3345 BOND = 56.6740 ANGLE = 155.2078 DIHED = 111.1404 1-4 NB = 36.6399 1-4 EEL = 495.1071 VDWAALS = 3282.3845 EELEC = -27476.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16980000 TIME(PS) = 64960.000 TEMP(K) = 304.84 PRESS = 0.0 Etot = -18677.6525 EKtot = 4522.1279 EPtot = -23199.7804 BOND = 59.6951 ANGLE = 158.5594 DIHED = 108.3442 1-4 NB = 44.9675 1-4 EEL = 499.5708 VDWAALS = 3293.4538 EELEC = -27364.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16990000 TIME(PS) = 64980.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -18745.4122 EKtot = 4440.7329 EPtot = -23186.1452 BOND = 43.4940 ANGLE = 162.1374 DIHED = 105.2799 1-4 NB = 35.1770 1-4 EEL = 540.8574 VDWAALS = 3308.3782 EELEC = -27381.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17000000 TIME(PS) = 65000.000 TEMP(K) = 294.16 PRESS = 0.0 Etot = -18955.8308 EKtot = 4363.7266 EPtot = -23319.5574 BOND = 43.2511 ANGLE = 148.5483 DIHED = 123.2540 1-4 NB = 31.9626 1-4 EEL = 580.9316 VDWAALS = 3350.0842 EELEC = -27597.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17010000 TIME(PS) = 65020.000 TEMP(K) = 296.32 PRESS = 0.0 Etot = -18873.3056 EKtot = 4395.7261 EPtot = -23269.0316 BOND = 44.8651 ANGLE = 153.9607 DIHED = 111.8247 1-4 NB = 38.1375 1-4 EEL = 543.3977 VDWAALS = 3265.8127 EELEC = -27427.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17020000 TIME(PS) = 65040.000 TEMP(K) = 296.27 PRESS = 0.0 Etot = -18812.2427 EKtot = 4394.9683 EPtot = -23207.2110 BOND = 35.6738 ANGLE = 153.8949 DIHED = 113.0933 1-4 NB = 35.6492 1-4 EEL = 480.2821 VDWAALS = 3297.0760 EELEC = -27322.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17030000 TIME(PS) = 65060.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -18698.5827 EKtot = 4488.4424 EPtot = -23187.0250 BOND = 46.3671 ANGLE = 138.0809 DIHED = 103.8538 1-4 NB = 32.6714 1-4 EEL = 487.0209 VDWAALS = 3278.6161 EELEC = -27273.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17040000 TIME(PS) = 65080.000 TEMP(K) = 306.81 PRESS = 0.0 Etot = -18565.4245 EKtot = 4551.3569 EPtot = -23116.7815 BOND = 40.7890 ANGLE = 159.3722 DIHED = 112.5717 1-4 NB = 32.7583 1-4 EEL = 424.8687 VDWAALS = 3291.9499 EELEC = -27179.0912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17050000 TIME(PS) = 65100.000 TEMP(K) = 305.79 PRESS = 0.0 Etot = -18578.1077 EKtot = 4536.1475 EPtot = -23114.2551 BOND = 46.7781 ANGLE = 161.3553 DIHED = 118.3105 1-4 NB = 36.9934 1-4 EEL = 539.1054 VDWAALS = 3258.6415 EELEC = -27275.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17060000 TIME(PS) = 65120.000 TEMP(K) = 305.26 PRESS = 0.0 Etot = -18723.6014 EKtot = 4528.3970 EPtot = -23251.9983 BOND = 44.8576 ANGLE = 154.9708 DIHED = 106.8187 1-4 NB = 35.1308 1-4 EEL = 491.7253 VDWAALS = 3212.3914 EELEC = -27297.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17070000 TIME(PS) = 65140.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -18733.8846 EKtot = 4486.5312 EPtot = -23220.4158 BOND = 33.2318 ANGLE = 152.4893 DIHED = 106.2284 1-4 NB = 36.8118 1-4 EEL = 548.6371 VDWAALS = 3243.2187 EELEC = -27341.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17080000 TIME(PS) = 65160.000 TEMP(K) = 297.68 PRESS = 0.0 Etot = -18819.4483 EKtot = 4415.9170 EPtot = -23235.3652 BOND = 49.2385 ANGLE = 144.4488 DIHED = 108.5990 1-4 NB = 33.2216 1-4 EEL = 577.6391 VDWAALS = 3321.8629 EELEC = -27470.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17090000 TIME(PS) = 65180.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -18599.7104 EKtot = 4511.8716 EPtot = -23111.5820 BOND = 45.1341 ANGLE = 133.5558 DIHED = 111.8401 1-4 NB = 36.5809 1-4 EEL = 549.4130 VDWAALS = 3089.1833 EELEC = -27077.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17100000 TIME(PS) = 65200.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -18615.4190 EKtot = 4506.9751 EPtot = -23122.3941 BOND = 39.0610 ANGLE = 148.9568 DIHED = 101.4540 1-4 NB = 38.4960 1-4 EEL = 550.3665 VDWAALS = 3221.7758 EELEC = -27222.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17110000 TIME(PS) = 65220.000 TEMP(K) = 297.51 PRESS = 0.0 Etot = -18612.5064 EKtot = 4413.3291 EPtot = -23025.8355 BOND = 42.7827 ANGLE = 139.6097 DIHED = 112.0928 1-4 NB = 33.3340 1-4 EEL = 577.1309 VDWAALS = 3168.2829 EELEC = -27099.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17120000 TIME(PS) = 65240.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -18786.6670 EKtot = 4481.3770 EPtot = -23268.0440 BOND = 45.1555 ANGLE = 152.9693 DIHED = 108.6180 1-4 NB = 36.6107 1-4 EEL = 534.8543 VDWAALS = 3285.4631 EELEC = -27431.7148 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17130000 TIME(PS) = 65260.000 TEMP(K) = 297.22 PRESS = 0.0 Etot = -18671.2610 EKtot = 4409.0688 EPtot = -23080.3298 BOND = 50.5362 ANGLE = 153.1790 DIHED = 119.4894 1-4 NB = 32.4080 1-4 EEL = 574.2625 VDWAALS = 3289.7085 EELEC = -27299.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17140000 TIME(PS) = 65280.000 TEMP(K) = 297.10 PRESS = 0.0 Etot = -18955.1343 EKtot = 4407.3608 EPtot = -23362.4952 BOND = 45.5508 ANGLE = 167.1991 DIHED = 105.2064 1-4 NB = 32.8549 1-4 EEL = 529.1585 VDWAALS = 3229.3014 EELEC = -27471.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17150000 TIME(PS) = 65300.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -18809.6560 EKtot = 4483.5439 EPtot = -23293.2000 BOND = 48.9308 ANGLE = 148.6246 DIHED = 104.3351 1-4 NB = 31.8219 1-4 EEL = 535.8498 VDWAALS = 3135.5026 EELEC = -27298.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17160000 TIME(PS) = 65320.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -18742.0851 EKtot = 4479.8120 EPtot = -23221.8971 BOND = 50.1450 ANGLE = 146.9465 DIHED = 117.2495 1-4 NB = 37.0740 1-4 EEL = 543.3555 VDWAALS = 3225.1515 EELEC = -27341.8192 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17170000 TIME(PS) = 65340.000 TEMP(K) = 305.53 PRESS = 0.0 Etot = -18673.6764 EKtot = 4532.2842 EPtot = -23205.9606 BOND = 47.3432 ANGLE = 147.5767 DIHED = 111.1841 1-4 NB = 39.4908 1-4 EEL = 552.3983 VDWAALS = 3209.3131 EELEC = -27313.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17180000 TIME(PS) = 65360.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -18695.3220 EKtot = 4495.4302 EPtot = -23190.7522 BOND = 44.2089 ANGLE = 153.9022 DIHED = 115.0272 1-4 NB = 39.8419 1-4 EEL = 549.9201 VDWAALS = 3356.0764 EELEC = -27449.7288 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17190000 TIME(PS) = 65380.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -18811.5250 EKtot = 4464.6069 EPtot = -23276.1320 BOND = 50.1483 ANGLE = 141.5717 DIHED = 108.9005 1-4 NB = 30.0719 1-4 EEL = 515.2930 VDWAALS = 3473.2427 EELEC = -27595.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17200000 TIME(PS) = 65400.000 TEMP(K) = 297.47 PRESS = 0.0 Etot = -18799.0850 EKtot = 4412.7617 EPtot = -23211.8468 BOND = 42.4836 ANGLE = 157.1596 DIHED = 107.1349 1-4 NB = 34.9018 1-4 EEL = 537.6130 VDWAALS = 3187.1999 EELEC = -27278.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17210000 TIME(PS) = 65420.000 TEMP(K) = 298.16 PRESS = 0.0 Etot = -18809.2501 EKtot = 4423.0200 EPtot = -23232.2701 BOND = 41.3798 ANGLE = 154.7384 DIHED = 106.5983 1-4 NB = 39.3164 1-4 EEL = 490.1207 VDWAALS = 3286.0896 EELEC = -27350.5132 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17220000 TIME(PS) = 65440.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -18804.5007 EKtot = 4451.2061 EPtot = -23255.7068 BOND = 50.5331 ANGLE = 145.8295 DIHED = 109.1279 1-4 NB = 37.1169 1-4 EEL = 576.2247 VDWAALS = 3278.1143 EELEC = -27452.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17230000 TIME(PS) = 65460.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -18762.9306 EKtot = 4467.3091 EPtot = -23230.2397 BOND = 50.1473 ANGLE = 159.7105 DIHED = 112.2013 1-4 NB = 31.9827 1-4 EEL = 520.0169 VDWAALS = 3317.8865 EELEC = -27422.1848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17240000 TIME(PS) = 65480.000 TEMP(K) = 298.22 PRESS = 0.0 Etot = -18829.8928 EKtot = 4423.9038 EPtot = -23253.7966 BOND = 34.5314 ANGLE = 144.4877 DIHED = 115.5682 1-4 NB = 33.2086 1-4 EEL = 500.2648 VDWAALS = 3267.2022 EELEC = -27349.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17250000 TIME(PS) = 65500.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -18753.1017 EKtot = 4478.2759 EPtot = -23231.3776 BOND = 36.4357 ANGLE = 156.3445 DIHED = 114.7207 1-4 NB = 34.7804 1-4 EEL = 493.7075 VDWAALS = 3250.2252 EELEC = -27317.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17260000 TIME(PS) = 65520.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -18680.0946 EKtot = 4470.2915 EPtot = -23150.3861 BOND = 47.3020 ANGLE = 136.2584 DIHED = 114.2666 1-4 NB = 35.4611 1-4 EEL = 533.9591 VDWAALS = 3151.5460 EELEC = -27169.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17270000 TIME(PS) = 65540.000 TEMP(K) = 295.94 PRESS = 0.0 Etot = -18856.7085 EKtot = 4390.0342 EPtot = -23246.7426 BOND = 46.8774 ANGLE = 151.1815 DIHED = 114.6795 1-4 NB = 35.1566 1-4 EEL = 546.0865 VDWAALS = 3182.7708 EELEC = -27323.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17280000 TIME(PS) = 65560.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -18698.9529 EKtot = 4416.2280 EPtot = -23115.1809 BOND = 52.7811 ANGLE = 147.1136 DIHED = 111.8815 1-4 NB = 37.2880 1-4 EEL = 487.9723 VDWAALS = 3229.7558 EELEC = -27181.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17290000 TIME(PS) = 65580.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -18734.2948 EKtot = 4452.8818 EPtot = -23187.1766 BOND = 47.7845 ANGLE = 162.0215 DIHED = 107.0698 1-4 NB = 36.3688 1-4 EEL = 485.2484 VDWAALS = 3177.7664 EELEC = -27203.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17300000 TIME(PS) = 65600.000 TEMP(K) = 297.65 PRESS = 0.0 Etot = -18867.9267 EKtot = 4415.4570 EPtot = -23283.3838 BOND = 48.2372 ANGLE = 161.0649 DIHED = 109.9579 1-4 NB = 33.7160 1-4 EEL = 438.4524 VDWAALS = 3198.5634 EELEC = -27273.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17310000 TIME(PS) = 65620.000 TEMP(K) = 305.51 PRESS = 0.0 Etot = -18736.0370 EKtot = 4532.0234 EPtot = -23268.0604 BOND = 46.8140 ANGLE = 141.3091 DIHED = 102.0731 1-4 NB = 36.3588 1-4 EEL = 536.5071 VDWAALS = 3266.8161 EELEC = -27397.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17320000 TIME(PS) = 65640.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -18740.5553 EKtot = 4470.6514 EPtot = -23211.2067 BOND = 45.1034 ANGLE = 148.6376 DIHED = 113.7115 1-4 NB = 37.0396 1-4 EEL = 548.2637 VDWAALS = 3328.8541 EELEC = -27432.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17330000 TIME(PS) = 65660.000 TEMP(K) = 297.47 PRESS = 0.0 Etot = -18704.1030 EKtot = 4412.8506 EPtot = -23116.9536 BOND = 39.5825 ANGLE = 157.3894 DIHED = 109.5017 1-4 NB = 39.3774 1-4 EEL = 541.8404 VDWAALS = 3369.6056 EELEC = -27374.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17340000 TIME(PS) = 65680.000 TEMP(K) = 307.82 PRESS = 0.0 Etot = -18742.6447 EKtot = 4566.2568 EPtot = -23308.9016 BOND = 47.2486 ANGLE = 143.3655 DIHED = 103.9887 1-4 NB = 34.8265 1-4 EEL = 535.2766 VDWAALS = 3300.6737 EELEC = -27474.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17350000 TIME(PS) = 65700.000 TEMP(K) = 294.87 PRESS = 0.0 Etot = -18946.3807 EKtot = 4374.1587 EPtot = -23320.5394 BOND = 49.4328 ANGLE = 149.8145 DIHED = 110.6693 1-4 NB = 32.7731 1-4 EEL = 542.0704 VDWAALS = 3251.0306 EELEC = -27456.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17360000 TIME(PS) = 65720.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -18704.2944 EKtot = 4458.9824 EPtot = -23163.2768 BOND = 49.9176 ANGLE = 157.0471 DIHED = 110.8043 1-4 NB = 31.6303 1-4 EEL = 578.8817 VDWAALS = 3397.0437 EELEC = -27488.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17370000 TIME(PS) = 65740.000 TEMP(K) = 306.27 PRESS = 0.0 Etot = -18691.6594 EKtot = 4543.3809 EPtot = -23235.0402 BOND = 39.7901 ANGLE = 150.9468 DIHED = 109.3962 1-4 NB = 35.6195 1-4 EEL = 488.5773 VDWAALS = 3259.8731 EELEC = -27319.2432 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17380000 TIME(PS) = 65760.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -18767.5660 EKtot = 4492.7017 EPtot = -23260.2677 BOND = 47.5499 ANGLE = 144.0359 DIHED = 112.3830 1-4 NB = 34.3405 1-4 EEL = 529.7815 VDWAALS = 3330.1647 EELEC = -27458.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17390000 TIME(PS) = 65780.000 TEMP(K) = 305.13 PRESS = 0.0 Etot = -18623.5443 EKtot = 4526.4429 EPtot = -23149.9872 BOND = 38.1508 ANGLE = 144.7737 DIHED = 110.7195 1-4 NB = 38.4926 1-4 EEL = 528.2978 VDWAALS = 3409.2590 EELEC = -27419.6805 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17400000 TIME(PS) = 65800.000 TEMP(K) = 294.22 PRESS = 0.0 Etot = -18945.6734 EKtot = 4364.5742 EPtot = -23310.2476 BOND = 52.5431 ANGLE = 150.6179 DIHED = 113.0108 1-4 NB = 30.1993 1-4 EEL = 536.8932 VDWAALS = 3220.5485 EELEC = -27414.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17410000 TIME(PS) = 65820.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -18624.3790 EKtot = 4447.0107 EPtot = -23071.3897 BOND = 54.1779 ANGLE = 152.2327 DIHED = 107.0471 1-4 NB = 33.2095 1-4 EEL = 537.3861 VDWAALS = 3182.3635 EELEC = -27137.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 17420000 TIME(PS) = 65840.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -18699.9840 EKtot = 4514.5566 EPtot = -23214.5406 BOND = 42.9595 ANGLE = 155.2759 DIHED = 116.2083 1-4 NB = 39.0132 1-4 EEL = 525.2201 VDWAALS = 3319.3422 EELEC = -27412.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 17430000 TIME(PS) = 65860.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -18705.4578 EKtot = 4516.8774 EPtot = -23222.3353 BOND = 59.9251 ANGLE = 154.4741 DIHED = 114.8246 1-4 NB = 34.0251 1-4 EEL = 527.7996 VDWAALS = 3352.4488 EELEC = -27465.8326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 17440000 TIME(PS) = 65880.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -18782.3673 EKtot = 4447.6465 EPtot = -23230.0138 BOND = 45.7745 ANGLE = 152.6286 DIHED = 100.8328 1-4 NB = 31.2522 1-4 EEL = 441.7342 VDWAALS = 3180.9028 EELEC = -27183.1388 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 17450000 TIME(PS) = 65900.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -18683.9310 EKtot = 4488.0073 EPtot = -23171.9383 BOND = 48.7118 ANGLE = 140.4720 DIHED = 109.2838 1-4 NB = 38.4154 1-4 EEL = 586.8212 VDWAALS = 3413.3833 EELEC = -27509.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17460000 TIME(PS) = 65920.000 TEMP(K) = 296.96 PRESS = 0.0 Etot = -18906.3399 EKtot = 4405.2749 EPtot = -23311.6148 BOND = 46.4730 ANGLE = 131.1613 DIHED = 107.3040 1-4 NB = 38.7956 1-4 EEL = 598.1557 VDWAALS = 3361.1902 EELEC = -27594.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17470000 TIME(PS) = 65940.000 TEMP(K) = 297.95 PRESS = 0.0 Etot = -18743.6659 EKtot = 4419.9395 EPtot = -23163.6053 BOND = 37.9046 ANGLE = 152.6624 DIHED = 102.7188 1-4 NB = 36.6558 1-4 EEL = 492.3250 VDWAALS = 3270.4090 EELEC = -27256.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17480000 TIME(PS) = 65960.000 TEMP(K) = 298.30 PRESS = 0.0 Etot = -18773.8895 EKtot = 4425.0811 EPtot = -23198.9706 BOND = 48.5928 ANGLE = 145.8699 DIHED = 111.5667 1-4 NB = 33.0083 1-4 EEL = 501.6957 VDWAALS = 3244.6735 EELEC = -27284.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17490000 TIME(PS) = 65980.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -18715.8048 EKtot = 4460.2129 EPtot = -23176.0177 BOND = 40.8887 ANGLE = 159.1794 DIHED = 111.0730 1-4 NB = 38.7495 1-4 EEL = 586.7684 VDWAALS = 3234.3425 EELEC = -27347.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500000 TIME(PS) = 66000.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -18633.3684 EKtot = 4507.4741 EPtot = -23140.8425 BOND = 40.4450 ANGLE = 150.1130 DIHED = 112.1164 1-4 NB = 37.2792 1-4 EEL = 547.7508 VDWAALS = 3228.6184 EELEC = -27257.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17510000 TIME(PS) = 66020.000 TEMP(K) = 299.02 PRESS = 0.0 Etot = -18832.1466 EKtot = 4435.8340 EPtot = -23267.9806 BOND = 48.2461 ANGLE = 160.6792 DIHED = 109.0335 1-4 NB = 35.2762 1-4 EEL = 530.6271 VDWAALS = 3211.6858 EELEC = -27363.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17520000 TIME(PS) = 66040.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -18760.0699 EKtot = 4481.6396 EPtot = -23241.7096 BOND = 54.0528 ANGLE = 169.1342 DIHED = 112.4159 1-4 NB = 35.1022 1-4 EEL = 538.9283 VDWAALS = 3287.0048 EELEC = -27438.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17530000 TIME(PS) = 66060.000 TEMP(K) = 308.17 PRESS = 0.0 Etot = -18524.1873 EKtot = 4571.4897 EPtot = -23095.6770 BOND = 48.9411 ANGLE = 151.6892 DIHED = 102.0113 1-4 NB = 41.3035 1-4 EEL = 591.5437 VDWAALS = 3256.3086 EELEC = -27287.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17540000 TIME(PS) = 66080.000 TEMP(K) = 298.19 PRESS = 0.0 Etot = -18781.7977 EKtot = 4423.5347 EPtot = -23205.3324 BOND = 45.3862 ANGLE = 151.9000 DIHED = 116.6240 1-4 NB = 33.3268 1-4 EEL = 580.4182 VDWAALS = 3215.6754 EELEC = -27348.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17550000 TIME(PS) = 66100.000 TEMP(K) = 296.40 PRESS = 0.0 Etot = -18865.2702 EKtot = 4396.9512 EPtot = -23262.2214 BOND = 55.3957 ANGLE = 164.3028 DIHED = 115.7263 1-4 NB = 31.5636 1-4 EEL = 577.0206 VDWAALS = 3220.7301 EELEC = -27426.9604 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17560000 TIME(PS) = 66120.000 TEMP(K) = 306.36 PRESS = 0.0 Etot = -18531.6790 EKtot = 4544.6807 EPtot = -23076.3596 BOND = 34.4106 ANGLE = 170.7265 DIHED = 110.1051 1-4 NB = 37.1879 1-4 EEL = 471.2743 VDWAALS = 3139.3753 EELEC = -27039.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17570000 TIME(PS) = 66140.000 TEMP(K) = 307.42 PRESS = 0.0 Etot = -18600.4827 EKtot = 4560.4414 EPtot = -23160.9241 BOND = 48.5231 ANGLE = 161.3766 DIHED = 106.5306 1-4 NB = 34.0813 1-4 EEL = 530.1574 VDWAALS = 3265.2336 EELEC = -27306.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17580000 TIME(PS) = 66160.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -18833.7870 EKtot = 4462.9614 EPtot = -23296.7484 BOND = 42.5088 ANGLE = 146.5709 DIHED = 111.2189 1-4 NB = 32.4329 1-4 EEL = 479.9497 VDWAALS = 3201.5388 EELEC = -27310.9684 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17590000 TIME(PS) = 66180.000 TEMP(K) = 305.47 PRESS = 0.0 Etot = -18696.2297 EKtot = 4531.5264 EPtot = -23227.7561 BOND = 47.1914 ANGLE = 160.2977 DIHED = 116.6512 1-4 NB = 35.0567 1-4 EEL = 572.9910 VDWAALS = 3291.0857 EELEC = -27451.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17600000 TIME(PS) = 66200.000 TEMP(K) = 305.54 PRESS = 0.0 Etot = -18689.4061 EKtot = 4532.5679 EPtot = -23221.9739 BOND = 38.3910 ANGLE = 135.0741 DIHED = 110.7200 1-4 NB = 30.9548 1-4 EEL = 581.4625 VDWAALS = 3251.7199 EELEC = -27370.2961 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17610000 TIME(PS) = 66220.000 TEMP(K) = 308.19 PRESS = 0.0 Etot = -18719.1387 EKtot = 4571.7397 EPtot = -23290.8784 BOND = 45.5678 ANGLE = 146.8901 DIHED = 108.2739 1-4 NB = 40.8328 1-4 EEL = 505.8712 VDWAALS = 3169.4421 EELEC = -27307.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17620000 TIME(PS) = 66240.000 TEMP(K) = 295.16 PRESS = 0.0 Etot = -18849.3935 EKtot = 4378.5059 EPtot = -23227.8994 BOND = 43.1713 ANGLE = 136.5097 DIHED = 101.0439 1-4 NB = 38.2197 1-4 EEL = 533.8190 VDWAALS = 3201.1911 EELEC = -27281.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17630000 TIME(PS) = 66260.000 TEMP(K) = 306.47 PRESS = 0.0 Etot = -18701.7285 EKtot = 4546.2568 EPtot = -23247.9853 BOND = 43.1197 ANGLE = 174.9158 DIHED = 110.4276 1-4 NB = 34.8769 1-4 EEL = 511.6115 VDWAALS = 3147.1846 EELEC = -27270.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17640000 TIME(PS) = 66280.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -18820.9153 EKtot = 4452.3970 EPtot = -23273.3123 BOND = 36.3185 ANGLE = 143.2640 DIHED = 112.9423 1-4 NB = 38.8508 1-4 EEL = 493.4694 VDWAALS = 3254.0455 EELEC = -27352.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17650000 TIME(PS) = 66300.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -18816.6809 EKtot = 4462.1436 EPtot = -23278.8244 BOND = 52.7702 ANGLE = 160.3732 DIHED = 113.2423 1-4 NB = 35.5061 1-4 EEL = 542.9507 VDWAALS = 3321.2221 EELEC = -27504.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17660000 TIME(PS) = 66320.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -18806.7832 EKtot = 4471.0942 EPtot = -23277.8774 BOND = 49.9892 ANGLE = 149.6843 DIHED = 94.9056 1-4 NB = 37.1156 1-4 EEL = 490.3365 VDWAALS = 3249.7044 EELEC = -27349.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17670000 TIME(PS) = 66340.000 TEMP(K) = 305.86 PRESS = 0.0 Etot = -18696.4711 EKtot = 4537.3052 EPtot = -23233.7763 BOND = 44.6120 ANGLE = 151.8795 DIHED = 106.6194 1-4 NB = 34.8364 1-4 EEL = 542.4451 VDWAALS = 3361.4632 EELEC = -27475.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17680000 TIME(PS) = 66360.000 TEMP(K) = 307.44 PRESS = 0.0 Etot = -18640.0988 EKtot = 4560.6753 EPtot = -23200.7741 BOND = 51.5077 ANGLE = 160.1945 DIHED = 109.0387 1-4 NB = 35.0599 1-4 EEL = 544.0932 VDWAALS = 3259.3754 EELEC = -27360.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17690000 TIME(PS) = 66380.000 TEMP(K) = 304.62 PRESS = 0.0 Etot = -18602.4294 EKtot = 4518.8945 EPtot = -23121.3239 BOND = 46.3664 ANGLE = 154.7603 DIHED = 119.3626 1-4 NB = 37.4680 1-4 EEL = 537.3931 VDWAALS = 3140.7589 EELEC = -27157.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17700000 TIME(PS) = 66400.000 TEMP(K) = 296.81 PRESS = 0.0 Etot = -18864.0847 EKtot = 4403.0449 EPtot = -23267.1296 BOND = 46.9299 ANGLE = 157.1052 DIHED = 105.4540 1-4 NB = 36.4829 1-4 EEL = 593.3181 VDWAALS = 3294.4801 EELEC = -27500.8997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17710000 TIME(PS) = 66420.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18641.5134 EKtot = 4462.4434 EPtot = -23103.9568 BOND = 50.9649 ANGLE = 156.0990 DIHED = 108.5161 1-4 NB = 34.3955 1-4 EEL = 535.8322 VDWAALS = 3256.5919 EELEC = -27246.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17720000 TIME(PS) = 66440.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -18727.9547 EKtot = 4471.2295 EPtot = -23199.1842 BOND = 37.4562 ANGLE = 145.9856 DIHED = 106.9355 1-4 NB = 40.3710 1-4 EEL = 498.4111 VDWAALS = 3248.9048 EELEC = -27277.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17730000 TIME(PS) = 66460.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -18909.7154 EKtot = 4481.6025 EPtot = -23391.3179 BOND = 35.8611 ANGLE = 132.9342 DIHED = 107.1843 1-4 NB = 37.6791 1-4 EEL = 548.0687 VDWAALS = 3276.3911 EELEC = -27529.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17740000 TIME(PS) = 66480.000 TEMP(K) = 306.66 PRESS = 0.0 Etot = -18674.0827 EKtot = 4549.1743 EPtot = -23223.2570 BOND = 34.8206 ANGLE = 155.2277 DIHED = 105.4235 1-4 NB = 34.7743 1-4 EEL = 484.7156 VDWAALS = 3212.2545 EELEC = -27250.4733 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17750000 TIME(PS) = 66500.000 TEMP(K) = 295.23 PRESS = 0.0 Etot = -19006.4328 EKtot = 4379.5967 EPtot = -23386.0295 BOND = 59.1090 ANGLE = 141.7816 DIHED = 106.4086 1-4 NB = 33.9782 1-4 EEL = 550.9050 VDWAALS = 3415.3642 EELEC = -27693.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17760000 TIME(PS) = 66520.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -18934.2850 EKtot = 4446.0723 EPtot = -23380.3573 BOND = 45.0660 ANGLE = 153.5882 DIHED = 100.5208 1-4 NB = 39.4141 1-4 EEL = 487.6196 VDWAALS = 3485.7500 EELEC = -27692.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17770000 TIME(PS) = 66540.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -18793.0800 EKtot = 4470.0146 EPtot = -23263.0946 BOND = 45.2384 ANGLE = 164.8136 DIHED = 103.9740 1-4 NB = 35.4437 1-4 EEL = 570.2004 VDWAALS = 3408.0754 EELEC = -27590.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17780000 TIME(PS) = 66560.000 TEMP(K) = 296.12 PRESS = 0.0 Etot = -18810.6947 EKtot = 4392.7134 EPtot = -23203.4081 BOND = 46.4445 ANGLE = 147.9884 DIHED = 109.0558 1-4 NB = 31.6778 1-4 EEL = 546.9379 VDWAALS = 3193.7442 EELEC = -27279.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17790000 TIME(PS) = 66580.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -18767.7361 EKtot = 4501.9951 EPtot = -23269.7312 BOND = 51.0827 ANGLE = 164.5260 DIHED = 108.9795 1-4 NB = 30.3827 1-4 EEL = 582.5493 VDWAALS = 3248.5224 EELEC = -27455.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17800000 TIME(PS) = 66600.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -18642.2484 EKtot = 4463.6152 EPtot = -23105.8636 BOND = 46.8906 ANGLE = 147.4734 DIHED = 110.8337 1-4 NB = 36.4520 1-4 EEL = 591.3293 VDWAALS = 3156.2020 EELEC = -27195.0447 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17810000 TIME(PS) = 66620.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -18735.2621 EKtot = 4473.4951 EPtot = -23208.7572 BOND = 43.7194 ANGLE = 149.6032 DIHED = 115.3715 1-4 NB = 37.3395 1-4 EEL = 487.6682 VDWAALS = 3287.3829 EELEC = -27329.8419 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17820000 TIME(PS) = 66640.000 TEMP(K) = 306.86 PRESS = 0.0 Etot = -18608.7211 EKtot = 4552.0591 EPtot = -23160.7802 BOND = 40.5157 ANGLE = 154.7527 DIHED = 108.9944 1-4 NB = 39.2456 1-4 EEL = 528.8165 VDWAALS = 3283.0380 EELEC = -27316.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 17830000 TIME(PS) = 66660.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -18822.5745 EKtot = 4462.7271 EPtot = -23285.3015 BOND = 42.1943 ANGLE = 154.8844 DIHED = 97.1913 1-4 NB = 31.9596 1-4 EEL = 550.0279 VDWAALS = 3291.5538 EELEC = -27453.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -45.96966 0.00000 0.00000 wrapping first mol.: -45.96966 0.00000 0.00000 NSTEP = 17840000 TIME(PS) = 66680.000 TEMP(K) = 296.38 PRESS = 0.0 Etot = -18881.0899 EKtot = 4396.6357 EPtot = -23277.7256 BOND = 51.3117 ANGLE = 154.5188 DIHED = 107.7851 1-4 NB = 34.0703 1-4 EEL = 578.9286 VDWAALS = 3413.3534 EELEC = -27617.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 17850000 TIME(PS) = 66700.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -18757.8042 EKtot = 4468.2979 EPtot = -23226.1020 BOND = 46.4497 ANGLE = 162.8733 DIHED = 102.5985 1-4 NB = 35.9160 1-4 EEL = 531.2986 VDWAALS = 3213.6901 EELEC = -27318.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 17860000 TIME(PS) = 66720.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -18877.2153 EKtot = 4478.4644 EPtot = -23355.6797 BOND = 44.2735 ANGLE = 141.5282 DIHED = 99.9972 1-4 NB = 36.8321 1-4 EEL = 538.8581 VDWAALS = 3428.3768 EELEC = -27645.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17870000 TIME(PS) = 66740.000 TEMP(K) = 299.19 PRESS = 0.0 Etot = -18941.1708 EKtot = 4438.3369 EPtot = -23379.5077 BOND = 43.7454 ANGLE = 155.6065 DIHED = 103.7078 1-4 NB = 33.5830 1-4 EEL = 489.8613 VDWAALS = 3307.9383 EELEC = -27513.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17880000 TIME(PS) = 66760.000 TEMP(K) = 306.05 PRESS = 0.0 Etot = -18670.6148 EKtot = 4540.0098 EPtot = -23210.6246 BOND = 37.2606 ANGLE = 164.6752 DIHED = 110.6243 1-4 NB = 35.8473 1-4 EEL = 525.3887 VDWAALS = 3279.1808 EELEC = -27363.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17890000 TIME(PS) = 66780.000 TEMP(K) = 295.80 PRESS = 0.0 Etot = -18696.4396 EKtot = 4388.0269 EPtot = -23084.4665 BOND = 44.4540 ANGLE = 155.2831 DIHED = 108.0908 1-4 NB = 33.9755 1-4 EEL = 575.4421 VDWAALS = 3271.2169 EELEC = -27272.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17900000 TIME(PS) = 66800.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -18831.5493 EKtot = 4506.6938 EPtot = -23338.2431 BOND = 41.9164 ANGLE = 152.8590 DIHED = 107.9001 1-4 NB = 40.1944 1-4 EEL = 490.9161 VDWAALS = 3182.8080 EELEC = -27354.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17910000 TIME(PS) = 66820.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -18893.8332 EKtot = 4474.4307 EPtot = -23368.2639 BOND = 44.8555 ANGLE = 156.6341 DIHED = 109.9394 1-4 NB = 36.2728 1-4 EEL = 545.2456 VDWAALS = 3343.5526 EELEC = -27604.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17920000 TIME(PS) = 66840.000 TEMP(K) = 298.44 PRESS = 0.0 Etot = -18879.0267 EKtot = 4427.1191 EPtot = -23306.1459 BOND = 43.8774 ANGLE = 162.6022 DIHED = 112.0876 1-4 NB = 36.9578 1-4 EEL = 572.6447 VDWAALS = 3301.7152 EELEC = -27536.0308 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17930000 TIME(PS) = 66860.000 TEMP(K) = 298.39 PRESS = 0.0 Etot = -18754.2068 EKtot = 4426.3633 EPtot = -23180.5701 BOND = 50.5292 ANGLE = 161.1506 DIHED = 109.3687 1-4 NB = 36.4811 1-4 EEL = 492.5604 VDWAALS = 3238.4196 EELEC = -27269.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17940000 TIME(PS) = 66880.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -18732.2437 EKtot = 4447.0186 EPtot = -23179.2623 BOND = 37.9331 ANGLE = 148.7033 DIHED = 114.8838 1-4 NB = 34.0989 1-4 EEL = 577.0046 VDWAALS = 3319.6868 EELEC = -27411.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17950000 TIME(PS) = 66900.000 TEMP(K) = 295.61 PRESS = 0.0 Etot = -18765.2775 EKtot = 4385.1396 EPtot = -23150.4171 BOND = 44.9999 ANGLE = 157.2147 DIHED = 112.7642 1-4 NB = 36.8465 1-4 EEL = 469.6543 VDWAALS = 3294.2956 EELEC = -27266.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17960000 TIME(PS) = 66920.000 TEMP(K) = 296.97 PRESS = 0.0 Etot = -18767.6314 EKtot = 4405.3887 EPtot = -23173.0200 BOND = 49.8209 ANGLE = 150.1667 DIHED = 112.6566 1-4 NB = 39.9694 1-4 EEL = 525.9545 VDWAALS = 3139.8907 EELEC = -27191.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17970000 TIME(PS) = 66940.000 TEMP(K) = 296.71 PRESS = 0.0 Etot = -18847.8136 EKtot = 4401.4453 EPtot = -23249.2589 BOND = 47.8801 ANGLE = 141.8751 DIHED = 111.6616 1-4 NB = 37.4522 1-4 EEL = 586.4204 VDWAALS = 3229.1662 EELEC = -27403.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17980000 TIME(PS) = 66960.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -18626.8367 EKtot = 4488.4766 EPtot = -23115.3133 BOND = 48.0988 ANGLE = 151.1935 DIHED = 111.9225 1-4 NB = 33.1020 1-4 EEL = 566.0399 VDWAALS = 3136.9993 EELEC = -27162.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 17990000 TIME(PS) = 66980.000 TEMP(K) = 298.43 PRESS = 0.0 Etot = -18743.2238 EKtot = 4426.9717 EPtot = -23170.1955 BOND = 44.3914 ANGLE = 154.8729 DIHED = 108.7387 1-4 NB = 35.7108 1-4 EEL = 533.1233 VDWAALS = 3317.5833 EELEC = -27364.6158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18000000 TIME(PS) = 67000.000 TEMP(K) = 299.52 PRESS = 0.0 Etot = -18843.6354 EKtot = 4443.2539 EPtot = -23286.8893 BOND = 42.9983 ANGLE = 143.5547 DIHED = 109.8516 1-4 NB = 36.0329 1-4 EEL = 551.3159 VDWAALS = 3263.9868 EELEC = -27434.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18010000 TIME(PS) = 67020.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -18899.7595 EKtot = 4468.7744 EPtot = -23368.5339 BOND = 52.6194 ANGLE = 148.9460 DIHED = 111.4630 1-4 NB = 34.5275 1-4 EEL = 538.6015 VDWAALS = 3341.4814 EELEC = -27596.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18020000 TIME(PS) = 67040.000 TEMP(K) = 298.67 PRESS = 0.0 Etot = -18725.6162 EKtot = 4430.5811 EPtot = -23156.1972 BOND = 46.6725 ANGLE = 145.6246 DIHED = 105.0984 1-4 NB = 31.1171 1-4 EEL = 534.6430 VDWAALS = 3332.3767 EELEC = -27351.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18030000 TIME(PS) = 67060.000 TEMP(K) = 306.75 PRESS = 0.0 Etot = -18693.8430 EKtot = 4550.4487 EPtot = -23244.2917 BOND = 50.5959 ANGLE = 150.5930 DIHED = 108.7785 1-4 NB = 33.0631 1-4 EEL = 541.9320 VDWAALS = 3329.2542 EELEC = -27458.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18040000 TIME(PS) = 67080.000 TEMP(K) = 298.61 PRESS = 0.0 Etot = -18872.2501 EKtot = 4429.7251 EPtot = -23301.9752 BOND = 50.3563 ANGLE = 147.4018 DIHED = 101.4562 1-4 NB = 37.3774 1-4 EEL = 530.1679 VDWAALS = 3281.1126 EELEC = -27449.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18050000 TIME(PS) = 67100.000 TEMP(K) = 298.70 PRESS = 0.0 Etot = -18758.3526 EKtot = 4431.0767 EPtot = -23189.4292 BOND = 53.7107 ANGLE = 142.5748 DIHED = 113.0133 1-4 NB = 35.9278 1-4 EEL = 581.7482 VDWAALS = 3269.4702 EELEC = -27385.8743 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18060000 TIME(PS) = 67120.000 TEMP(K) = 307.30 PRESS = 0.0 Etot = -18780.7013 EKtot = 4558.5488 EPtot = -23339.2501 BOND = 35.8697 ANGLE = 158.9538 DIHED = 107.9417 1-4 NB = 35.7230 1-4 EEL = 490.6299 VDWAALS = 3401.0944 EELEC = -27569.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18070000 TIME(PS) = 67140.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -18634.0893 EKtot = 4481.8633 EPtot = -23115.9525 BOND = 42.6187 ANGLE = 160.8506 DIHED = 115.6594 1-4 NB = 35.8903 1-4 EEL = 524.0346 VDWAALS = 3251.7271 EELEC = -27246.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18080000 TIME(PS) = 67160.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -18820.8669 EKtot = 4511.7271 EPtot = -23332.5939 BOND = 45.2428 ANGLE = 145.0505 DIHED = 116.6899 1-4 NB = 34.9315 1-4 EEL = 540.4039 VDWAALS = 3389.6650 EELEC = -27604.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18090000 TIME(PS) = 67180.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -18722.4202 EKtot = 4470.9487 EPtot = -23193.3689 BOND = 48.7543 ANGLE = 155.4492 DIHED = 109.3419 1-4 NB = 37.0529 1-4 EEL = 518.8227 VDWAALS = 3273.7465 EELEC = -27336.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18100000 TIME(PS) = 67200.000 TEMP(K) = 304.64 PRESS = 0.0 Etot = -18760.4499 EKtot = 4519.1211 EPtot = -23279.5710 BOND = 45.8253 ANGLE = 153.8371 DIHED = 117.8240 1-4 NB = 33.0357 1-4 EEL = 492.8792 VDWAALS = 3363.4771 EELEC = -27486.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18110000 TIME(PS) = 67220.000 TEMP(K) = 306.98 PRESS = 0.0 Etot = -18628.1992 EKtot = 4553.8936 EPtot = -23182.0928 BOND = 42.3831 ANGLE = 139.8244 DIHED = 105.3665 1-4 NB = 35.0505 1-4 EEL = 585.9244 VDWAALS = 3203.0802 EELEC = -27293.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18120000 TIME(PS) = 67240.000 TEMP(K) = 293.94 PRESS = 0.0 Etot = -18848.0636 EKtot = 4360.4775 EPtot = -23208.5412 BOND = 40.0084 ANGLE = 169.7910 DIHED = 107.3378 1-4 NB = 42.0251 1-4 EEL = 507.2218 VDWAALS = 3254.6361 EELEC = -27329.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18130000 TIME(PS) = 67260.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -18674.2830 EKtot = 4503.5986 EPtot = -23177.8817 BOND = 51.5027 ANGLE = 146.0691 DIHED = 106.9239 1-4 NB = 37.7928 1-4 EEL = 576.3214 VDWAALS = 3229.7404 EELEC = -27326.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18140000 TIME(PS) = 67280.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -18752.8213 EKtot = 4448.0601 EPtot = -23200.8814 BOND = 47.3947 ANGLE = 164.1747 DIHED = 109.4865 1-4 NB = 35.8514 1-4 EEL = 482.4626 VDWAALS = 3271.7715 EELEC = -27312.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18150000 TIME(PS) = 67300.000 TEMP(K) = 307.37 PRESS = 0.0 Etot = -18753.0807 EKtot = 4559.6279 EPtot = -23312.7087 BOND = 35.3517 ANGLE = 165.9130 DIHED = 119.5204 1-4 NB = 33.3985 1-4 EEL = 538.9089 VDWAALS = 3408.2349 EELEC = -27614.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18160000 TIME(PS) = 67320.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -18807.5942 EKtot = 4462.7759 EPtot = -23270.3701 BOND = 49.8797 ANGLE = 153.0101 DIHED = 115.6619 1-4 NB = 36.4742 1-4 EEL = 575.6905 VDWAALS = 3278.8529 EELEC = -27479.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 18170000 TIME(PS) = 67340.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -18625.6335 EKtot = 4485.3491 EPtot = -23110.9826 BOND = 52.4093 ANGLE = 163.3700 DIHED = 123.1010 1-4 NB = 33.4968 1-4 EEL = 546.3760 VDWAALS = 3303.3759 EELEC = -27333.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 18180000 TIME(PS) = 67360.000 TEMP(K) = 307.68 PRESS = 0.0 Etot = -18734.6127 EKtot = 4564.2192 EPtot = -23298.8319 BOND = 39.6376 ANGLE = 149.8477 DIHED = 113.0197 1-4 NB = 34.9270 1-4 EEL = 543.2623 VDWAALS = 3130.1617 EELEC = -27309.6880 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 30.64644 -21.67031 -37.53407 wrapping first mol.: 30.64644 -21.67031 -37.53407 NSTEP = 18190000 TIME(PS) = 67380.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -18651.7346 EKtot = 4493.9219 EPtot = -23145.6565 BOND = 47.8606 ANGLE = 145.3028 DIHED = 108.5619 1-4 NB = 32.5727 1-4 EEL = 569.7705 VDWAALS = 3291.0211 EELEC = -27340.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 18200000 TIME(PS) = 67400.000 TEMP(K) = 295.30 PRESS = 0.0 Etot = -18790.4803 EKtot = 4380.5991 EPtot = -23171.0794 BOND = 52.6645 ANGLE = 149.7309 DIHED = 104.8945 1-4 NB = 40.4183 1-4 EEL = 579.6673 VDWAALS = 3243.1187 EELEC = -27341.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18210000 TIME(PS) = 67420.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -18805.9810 EKtot = 4460.4771 EPtot = -23266.4580 BOND = 40.4173 ANGLE = 161.0859 DIHED = 107.7174 1-4 NB = 36.4374 1-4 EEL = 484.2819 VDWAALS = 3236.9974 EELEC = -27333.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18220000 TIME(PS) = 67440.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -18902.8698 EKtot = 4447.8867 EPtot = -23350.7565 BOND = 51.7293 ANGLE = 167.5010 DIHED = 119.3666 1-4 NB = 35.7845 1-4 EEL = 541.3728 VDWAALS = 3320.2862 EELEC = -27586.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18230000 TIME(PS) = 67460.000 TEMP(K) = 295.13 PRESS = 0.0 Etot = -18773.5770 EKtot = 4378.0342 EPtot = -23151.6112 BOND = 41.7572 ANGLE = 154.4665 DIHED = 104.1535 1-4 NB = 36.0849 1-4 EEL = 496.9467 VDWAALS = 3312.4744 EELEC = -27297.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18240000 TIME(PS) = 67480.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -18626.6837 EKtot = 4465.3970 EPtot = -23092.0807 BOND = 46.5491 ANGLE = 151.2338 DIHED = 107.0284 1-4 NB = 35.4761 1-4 EEL = 548.5641 VDWAALS = 3275.2196 EELEC = -27256.1518 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18250000 TIME(PS) = 67500.000 TEMP(K) = 297.58 PRESS = 0.0 Etot = -18802.9539 EKtot = 4414.3599 EPtot = -23217.3137 BOND = 51.4141 ANGLE = 142.4822 DIHED = 119.7450 1-4 NB = 35.8237 1-4 EEL = 504.0869 VDWAALS = 3299.5793 EELEC = -27370.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 18260000 TIME(PS) = 67520.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -18663.0968 EKtot = 4460.4697 EPtot = -23123.5665 BOND = 38.1664 ANGLE = 154.5948 DIHED = 114.7145 1-4 NB = 38.7506 1-4 EEL = 555.8955 VDWAALS = 3118.4629 EELEC = -27144.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 18270000 TIME(PS) = 67540.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -18714.7712 EKtot = 4464.7310 EPtot = -23179.5021 BOND = 48.2177 ANGLE = 155.9789 DIHED = 107.6964 1-4 NB = 30.3251 1-4 EEL = 538.6375 VDWAALS = 3187.0139 EELEC = -27247.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18280000 TIME(PS) = 67560.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -18733.0525 EKtot = 4510.4136 EPtot = -23243.4661 BOND = 50.1028 ANGLE = 153.8619 DIHED = 98.2585 1-4 NB = 34.3969 1-4 EEL = 484.0539 VDWAALS = 3180.7209 EELEC = -27244.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 18290000 TIME(PS) = 67580.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -18684.6818 EKtot = 4508.6416 EPtot = -23193.3234 BOND = 44.1226 ANGLE = 159.2444 DIHED = 119.8246 1-4 NB = 34.0737 1-4 EEL = 528.2747 VDWAALS = 3359.0506 EELEC = -27437.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18300000 TIME(PS) = 67600.000 TEMP(K) = 297.92 PRESS = 0.0 Etot = -18676.9972 EKtot = 4419.3989 EPtot = -23096.3961 BOND = 45.4937 ANGLE = 161.7491 DIHED = 114.3289 1-4 NB = 35.1019 1-4 EEL = 525.2781 VDWAALS = 3244.5671 EELEC = -27222.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18310000 TIME(PS) = 67620.000 TEMP(K) = 305.81 PRESS = 0.0 Etot = -18776.9415 EKtot = 4536.5601 EPtot = -23313.5016 BOND = 38.7429 ANGLE = 153.5181 DIHED = 113.5331 1-4 NB = 36.6437 1-4 EEL = 589.6554 VDWAALS = 3271.3483 EELEC = -27516.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18320000 TIME(PS) = 67640.000 TEMP(K) = 307.54 PRESS = 0.0 Etot = -18668.9995 EKtot = 4562.1602 EPtot = -23231.1596 BOND = 47.0042 ANGLE = 146.1174 DIHED = 103.4656 1-4 NB = 33.0355 1-4 EEL = 588.6497 VDWAALS = 3318.9339 EELEC = -27468.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 15.32322 -43.34061 0.00000 wrapping first mol.: 15.32322 -43.34061 0.00000 NSTEP = 18330000 TIME(PS) = 67660.000 TEMP(K) = 299.50 PRESS = 0.0 Etot = -18846.1372 EKtot = 4442.9600 EPtot = -23289.0972 BOND = 39.9962 ANGLE = 155.7229 DIHED = 113.6375 1-4 NB = 35.5110 1-4 EEL = 523.1760 VDWAALS = 3179.5858 EELEC = -27336.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18340000 TIME(PS) = 67680.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -18678.5871 EKtot = 4471.6108 EPtot = -23150.1980 BOND = 37.0620 ANGLE = 150.0895 DIHED = 105.6697 1-4 NB = 33.9124 1-4 EEL = 493.5505 VDWAALS = 3355.2545 EELEC = -27325.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18350000 TIME(PS) = 67700.000 TEMP(K) = 298.11 PRESS = 0.0 Etot = -18883.5795 EKtot = 4422.3237 EPtot = -23305.9033 BOND = 44.6864 ANGLE = 156.8400 DIHED = 112.8185 1-4 NB = 37.8090 1-4 EEL = 544.1865 VDWAALS = 3257.1932 EELEC = -27459.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18360000 TIME(PS) = 67720.000 TEMP(K) = 299.20 PRESS = 0.0 Etot = -18696.9093 EKtot = 4438.4189 EPtot = -23135.3283 BOND = 47.8870 ANGLE = 138.4186 DIHED = 98.3990 1-4 NB = 37.6907 1-4 EEL = 487.0160 VDWAALS = 3264.7968 EELEC = -27209.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18370000 TIME(PS) = 67740.000 TEMP(K) = 306.37 PRESS = 0.0 Etot = -18790.1951 EKtot = 4544.8330 EPtot = -23335.0281 BOND = 48.9667 ANGLE = 148.3419 DIHED = 110.7512 1-4 NB = 35.6811 1-4 EEL = 487.9317 VDWAALS = 3255.6136 EELEC = -27422.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18380000 TIME(PS) = 67760.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -18856.2412 EKtot = 4460.6958 EPtot = -23316.9370 BOND = 40.5815 ANGLE = 138.7363 DIHED = 110.3118 1-4 NB = 37.2018 1-4 EEL = 542.9701 VDWAALS = 3290.8365 EELEC = -27477.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18390000 TIME(PS) = 67780.000 TEMP(K) = 295.90 PRESS = 0.0 Etot = -18741.7545 EKtot = 4389.5449 EPtot = -23131.2994 BOND = 35.5048 ANGLE = 161.8293 DIHED = 117.9181 1-4 NB = 36.5913 1-4 EEL = 527.8116 VDWAALS = 3293.6374 EELEC = -27304.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18400000 TIME(PS) = 67800.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -18785.6471 EKtot = 4475.3105 EPtot = -23260.9577 BOND = 45.7202 ANGLE = 144.3270 DIHED = 115.0775 1-4 NB = 44.4159 1-4 EEL = 547.3327 VDWAALS = 3361.3365 EELEC = -27519.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18410000 TIME(PS) = 67820.000 TEMP(K) = 295.13 PRESS = 0.0 Etot = -18862.9359 EKtot = 4378.0786 EPtot = -23241.0145 BOND = 40.0048 ANGLE = 153.3811 DIHED = 102.4548 1-4 NB = 33.3136 1-4 EEL = 480.7826 VDWAALS = 3179.3519 EELEC = -27230.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18420000 TIME(PS) = 67840.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -18907.5615 EKtot = 4451.2969 EPtot = -23358.8584 BOND = 40.5327 ANGLE = 163.1438 DIHED = 106.9666 1-4 NB = 33.8997 1-4 EEL = 527.3403 VDWAALS = 3222.6605 EELEC = -27453.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18430000 TIME(PS) = 67860.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -18788.8808 EKtot = 4510.7065 EPtot = -23299.5874 BOND = 38.0476 ANGLE = 143.0548 DIHED = 111.2025 1-4 NB = 38.0704 1-4 EEL = 589.8562 VDWAALS = 3378.7728 EELEC = -27598.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18440000 TIME(PS) = 67880.000 TEMP(K) = 298.62 PRESS = 0.0 Etot = -18754.5210 EKtot = 4429.8379 EPtot = -23184.3589 BOND = 45.0289 ANGLE = 162.0891 DIHED = 119.1919 1-4 NB = 37.3637 1-4 EEL = 445.7031 VDWAALS = 3385.0503 EELEC = -27378.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18450000 TIME(PS) = 67900.000 TEMP(K) = 298.85 PRESS = 0.0 Etot = -18720.4766 EKtot = 4433.1846 EPtot = -23153.6612 BOND = 39.0183 ANGLE = 143.8967 DIHED = 115.7451 1-4 NB = 31.4421 1-4 EEL = 585.9819 VDWAALS = 3145.7894 EELEC = -27215.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18460000 TIME(PS) = 67920.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -18682.7887 EKtot = 4514.7104 EPtot = -23197.4991 BOND = 45.4037 ANGLE = 156.0789 DIHED = 111.5131 1-4 NB = 37.7367 1-4 EEL = 502.5908 VDWAALS = 3275.8740 EELEC = -27326.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18470000 TIME(PS) = 67940.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -18766.2949 EKtot = 4453.4536 EPtot = -23219.7486 BOND = 54.3497 ANGLE = 141.1378 DIHED = 106.5525 1-4 NB = 35.9216 1-4 EEL = 528.5624 VDWAALS = 3111.1067 EELEC = -27197.3793 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18480000 TIME(PS) = 67960.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -18792.4058 EKtot = 4465.8257 EPtot = -23258.2314 BOND = 49.3175 ANGLE = 157.9863 DIHED = 117.1417 1-4 NB = 33.6821 1-4 EEL = 483.2841 VDWAALS = 3246.1809 EELEC = -27345.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18490000 TIME(PS) = 67980.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -18657.7320 EKtot = 4514.5557 EPtot = -23172.2877 BOND = 45.5691 ANGLE = 152.1907 DIHED = 113.7404 1-4 NB = 35.2462 1-4 EEL = 578.2259 VDWAALS = 3196.1500 EELEC = -27293.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18500000 TIME(PS) = 68000.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -18719.9559 EKtot = 4455.2378 EPtot = -23175.1937 BOND = 48.8316 ANGLE = 152.0623 DIHED = 107.0420 1-4 NB = 35.5575 1-4 EEL = 494.4492 VDWAALS = 3126.1960 EELEC = -27139.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18510000 TIME(PS) = 68020.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -18884.8773 EKtot = 4464.2295 EPtot = -23349.1068 BOND = 51.1004 ANGLE = 150.9246 DIHED = 111.8897 1-4 NB = 39.4242 1-4 EEL = 497.5283 VDWAALS = 3474.9144 EELEC = -27674.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18520000 TIME(PS) = 68040.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -18850.1509 EKtot = 4491.9771 EPtot = -23342.1279 BOND = 53.8478 ANGLE = 152.4372 DIHED = 106.1662 1-4 NB = 29.9732 1-4 EEL = 537.7828 VDWAALS = 3131.1759 EELEC = -27353.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18530000 TIME(PS) = 68060.000 TEMP(K) = 304.67 PRESS = 0.0 Etot = -18650.0147 EKtot = 4519.5288 EPtot = -23169.5435 BOND = 49.5492 ANGLE = 154.4656 DIHED = 115.4130 1-4 NB = 35.1268 1-4 EEL = 434.7303 VDWAALS = 3211.1946 EELEC = -27170.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18540000 TIME(PS) = 68080.000 TEMP(K) = 307.89 PRESS = 0.0 Etot = -18680.6544 EKtot = 4567.3154 EPtot = -23247.9698 BOND = 43.8183 ANGLE = 163.6200 DIHED = 114.9158 1-4 NB = 32.3862 1-4 EEL = 430.6883 VDWAALS = 3288.4902 EELEC = -27321.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18550000 TIME(PS) = 68100.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -18877.3528 EKtot = 4441.1396 EPtot = -23318.4925 BOND = 42.5283 ANGLE = 164.0672 DIHED = 115.2058 1-4 NB = 33.1107 1-4 EEL = 475.5787 VDWAALS = 3267.9325 EELEC = -27416.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18560000 TIME(PS) = 68120.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -18790.7902 EKtot = 4470.2451 EPtot = -23261.0353 BOND = 44.1267 ANGLE = 152.6738 DIHED = 104.3967 1-4 NB = 38.5805 1-4 EEL = 443.5143 VDWAALS = 3125.2654 EELEC = -27169.5927 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18570000 TIME(PS) = 68140.000 TEMP(K) = 305.35 PRESS = 0.0 Etot = -18599.7926 EKtot = 4529.6602 EPtot = -23129.4527 BOND = 45.9803 ANGLE = 150.7253 DIHED = 103.7394 1-4 NB = 31.0372 1-4 EEL = 437.9540 VDWAALS = 3237.1984 EELEC = -27136.0873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18580000 TIME(PS) = 68160.000 TEMP(K) = 298.17 PRESS = 0.0 Etot = -18775.3502 EKtot = 4423.2168 EPtot = -23198.5670 BOND = 45.2968 ANGLE = 159.7964 DIHED = 102.6489 1-4 NB = 34.8073 1-4 EEL = 491.0481 VDWAALS = 3284.6992 EELEC = -27316.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18590000 TIME(PS) = 68180.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -18722.9941 EKtot = 4499.6123 EPtot = -23222.6064 BOND = 61.7026 ANGLE = 153.0944 DIHED = 107.7913 1-4 NB = 39.8545 1-4 EEL = 484.3770 VDWAALS = 3142.9340 EELEC = -27212.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18600000 TIME(PS) = 68200.000 TEMP(K) = 297.32 PRESS = 0.0 Etot = -18817.5660 EKtot = 4410.5908 EPtot = -23228.1568 BOND = 39.5488 ANGLE = 165.8008 DIHED = 109.0650 1-4 NB = 36.8308 1-4 EEL = 577.8131 VDWAALS = 3252.5712 EELEC = -27409.7866 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18610000 TIME(PS) = 68220.000 TEMP(K) = 306.27 PRESS = 0.0 Etot = -18668.4396 EKtot = 4543.3262 EPtot = -23211.7658 BOND = 40.0480 ANGLE = 146.7378 DIHED = 107.3321 1-4 NB = 38.5955 1-4 EEL = 541.1143 VDWAALS = 3271.8605 EELEC = -27357.4541 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18620000 TIME(PS) = 68240.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -18780.1621 EKtot = 4462.4692 EPtot = -23242.6313 BOND = 54.3371 ANGLE = 163.7850 DIHED = 114.4879 1-4 NB = 32.5968 1-4 EEL = 499.0602 VDWAALS = 3281.7880 EELEC = -27388.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -30.64644 -43.34061 0.00000 wrapping first mol.: -30.64644 -43.34061 0.00000 NSTEP = 18630000 TIME(PS) = 68260.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -18871.3318 EKtot = 4478.1968 EPtot = -23349.5286 BOND = 44.0973 ANGLE = 145.5050 DIHED = 105.7944 1-4 NB = 32.3530 1-4 EEL = 491.6335 VDWAALS = 3204.6247 EELEC = -27373.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18640000 TIME(PS) = 68280.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -18748.6042 EKtot = 4495.8145 EPtot = -23244.4186 BOND = 51.9510 ANGLE = 147.6636 DIHED = 110.6600 1-4 NB = 38.5650 1-4 EEL = 447.1923 VDWAALS = 3322.1048 EELEC = -27362.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18650000 TIME(PS) = 68300.000 TEMP(K) = 296.24 PRESS = 0.0 Etot = -18948.7597 EKtot = 4394.5977 EPtot = -23343.3573 BOND = 51.5484 ANGLE = 165.4918 DIHED = 112.1340 1-4 NB = 36.4345 1-4 EEL = 481.5910 VDWAALS = 3359.0293 EELEC = -27549.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18660000 TIME(PS) = 68320.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -18793.3471 EKtot = 4448.5815 EPtot = -23241.9287 BOND = 38.3658 ANGLE = 152.6799 DIHED = 106.8740 1-4 NB = 33.5580 1-4 EEL = 487.4257 VDWAALS = 3182.3953 EELEC = -27243.2275 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18670000 TIME(PS) = 68340.000 TEMP(K) = 299.04 PRESS = 0.0 Etot = -18834.5816 EKtot = 4436.0542 EPtot = -23270.6358 BOND = 47.8612 ANGLE = 141.1212 DIHED = 111.6549 1-4 NB = 31.9164 1-4 EEL = 547.7411 VDWAALS = 3396.0054 EELEC = -27546.9359 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18680000 TIME(PS) = 68360.000 TEMP(K) = 298.37 PRESS = 0.0 Etot = -18770.3929 EKtot = 4426.1812 EPtot = -23196.5740 BOND = 45.1692 ANGLE = 162.9712 DIHED = 109.4115 1-4 NB = 37.8015 1-4 EEL = 489.5912 VDWAALS = 3331.8629 EELEC = -27373.3815 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18690000 TIME(PS) = 68380.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -18741.9002 EKtot = 4447.6895 EPtot = -23189.5896 BOND = 47.8132 ANGLE = 157.0922 DIHED = 107.1607 1-4 NB = 36.9191 1-4 EEL = 540.1315 VDWAALS = 3268.9305 EELEC = -27347.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18700000 TIME(PS) = 68400.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -18741.0991 EKtot = 4463.7803 EPtot = -23204.8793 BOND = 43.0137 ANGLE = 156.3186 DIHED = 109.3125 1-4 NB = 32.3790 1-4 EEL = 490.0899 VDWAALS = 3290.9760 EELEC = -27326.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18710000 TIME(PS) = 68420.000 TEMP(K) = 297.42 PRESS = 0.0 Etot = -18828.5258 EKtot = 4412.0938 EPtot = -23240.6195 BOND = 42.0985 ANGLE = 162.0528 DIHED = 117.3603 1-4 NB = 32.1040 1-4 EEL = 546.6669 VDWAALS = 3263.2125 EELEC = -27404.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18720000 TIME(PS) = 68440.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -18825.7788 EKtot = 4482.0269 EPtot = -23307.8056 BOND = 49.5144 ANGLE = 166.9669 DIHED = 120.0223 1-4 NB = 29.6122 1-4 EEL = 428.2592 VDWAALS = 3294.1102 EELEC = -27396.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18730000 TIME(PS) = 68460.000 TEMP(K) = 306.23 PRESS = 0.0 Etot = -18667.2017 EKtot = 4542.6616 EPtot = -23209.8633 BOND = 46.2826 ANGLE = 153.5849 DIHED = 120.2848 1-4 NB = 35.5238 1-4 EEL = 583.5992 VDWAALS = 3260.1288 EELEC = -27409.2673 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18740000 TIME(PS) = 68480.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -18563.6231 EKtot = 4469.7656 EPtot = -23033.3887 BOND = 44.3755 ANGLE = 158.2412 DIHED = 112.6822 1-4 NB = 35.2263 1-4 EEL = 580.0547 VDWAALS = 3255.2642 EELEC = -27219.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18750000 TIME(PS) = 68500.000 TEMP(K) = 304.84 PRESS = 0.0 Etot = -18682.0439 EKtot = 4522.1719 EPtot = -23204.2158 BOND = 45.1232 ANGLE = 156.6756 DIHED = 105.7864 1-4 NB = 34.1666 1-4 EEL = 546.7217 VDWAALS = 3299.1215 EELEC = -27391.8107 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18760000 TIME(PS) = 68520.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -18735.5136 EKtot = 4505.1724 EPtot = -23240.6860 BOND = 56.9158 ANGLE = 160.7457 DIHED = 110.6866 1-4 NB = 36.1111 1-4 EEL = 548.9108 VDWAALS = 3297.8188 EELEC = -27451.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18770000 TIME(PS) = 68540.000 TEMP(K) = 306.32 PRESS = 0.0 Etot = -18774.2945 EKtot = 4544.1377 EPtot = -23318.4322 BOND = 50.3037 ANGLE = 145.0014 DIHED = 114.9581 1-4 NB = 38.1254 1-4 EEL = 579.1227 VDWAALS = 3297.0953 EELEC = -27543.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18780000 TIME(PS) = 68560.000 TEMP(K) = 297.80 PRESS = 0.0 Etot = -18857.5536 EKtot = 4417.6655 EPtot = -23275.2192 BOND = 47.8035 ANGLE = 155.8551 DIHED = 110.4027 1-4 NB = 39.9401 1-4 EEL = 553.9187 VDWAALS = 3370.6944 EELEC = -27553.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18790000 TIME(PS) = 68580.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -18981.4545 EKtot = 4452.9644 EPtot = -23434.4189 BOND = 40.6160 ANGLE = 150.7511 DIHED = 105.6470 1-4 NB = 36.7240 1-4 EEL = 495.3295 VDWAALS = 3344.5946 EELEC = -27608.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18800000 TIME(PS) = 68600.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -18792.2762 EKtot = 4472.4741 EPtot = -23264.7503 BOND = 43.6009 ANGLE = 160.1070 DIHED = 117.0186 1-4 NB = 39.7262 1-4 EEL = 537.6307 VDWAALS = 3267.8024 EELEC = -27430.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18810000 TIME(PS) = 68620.000 TEMP(K) = 296.02 PRESS = 0.0 Etot = -18826.7659 EKtot = 4391.2979 EPtot = -23218.0638 BOND = 50.6197 ANGLE = 162.1319 DIHED = 116.7382 1-4 NB = 35.2075 1-4 EEL = 527.1509 VDWAALS = 3108.0839 EELEC = -27217.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18820000 TIME(PS) = 68640.000 TEMP(K) = 308.14 PRESS = 0.0 Etot = -18659.1000 EKtot = 4571.0493 EPtot = -23230.1493 BOND = 47.7616 ANGLE = 160.7367 DIHED = 109.6156 1-4 NB = 38.9904 1-4 EEL = 544.4253 VDWAALS = 3291.8908 EELEC = -27423.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18830000 TIME(PS) = 68660.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -18730.6379 EKtot = 4499.3569 EPtot = -23229.9948 BOND = 52.6495 ANGLE = 153.5796 DIHED = 118.6296 1-4 NB = 37.4887 1-4 EEL = 481.6547 VDWAALS = 3334.3915 EELEC = -27408.3884 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18840000 TIME(PS) = 68680.000 TEMP(K) = 296.38 PRESS = 0.0 Etot = -18781.3489 EKtot = 4396.5610 EPtot = -23177.9099 BOND = 41.3648 ANGLE = 161.3328 DIHED = 118.4713 1-4 NB = 38.7120 1-4 EEL = 494.4625 VDWAALS = 3241.6922 EELEC = -27273.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18850000 TIME(PS) = 68700.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -18751.3041 EKtot = 4495.2646 EPtot = -23246.5687 BOND = 55.1135 ANGLE = 150.5330 DIHED = 109.3808 1-4 NB = 34.2753 1-4 EEL = 496.9791 VDWAALS = 3370.7955 EELEC = -27463.6459 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18860000 TIME(PS) = 68720.000 TEMP(K) = 307.23 PRESS = 0.0 Etot = -18599.8913 EKtot = 4557.4951 EPtot = -23157.3864 BOND = 41.2773 ANGLE = 157.4360 DIHED = 110.5944 1-4 NB = 35.8903 1-4 EEL = 534.7758 VDWAALS = 3153.5947 EELEC = -27190.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18870000 TIME(PS) = 68740.000 TEMP(K) = 299.22 PRESS = 0.0 Etot = -18777.3171 EKtot = 4438.7769 EPtot = -23216.0939 BOND = 39.1820 ANGLE = 154.0674 DIHED = 116.1486 1-4 NB = 45.4187 1-4 EEL = 548.9538 VDWAALS = 3233.3661 EELEC = -27353.2306 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18880000 TIME(PS) = 68760.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -18832.2440 EKtot = 4478.3906 EPtot = -23310.6346 BOND = 52.2794 ANGLE = 150.8727 DIHED = 114.1046 1-4 NB = 37.9770 1-4 EEL = 481.4162 VDWAALS = 3385.6178 EELEC = -27532.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18890000 TIME(PS) = 68780.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -18711.9680 EKtot = 4510.5234 EPtot = -23222.4915 BOND = 51.0871 ANGLE = 168.5936 DIHED = 106.1074 1-4 NB = 36.9194 1-4 EEL = 573.8969 VDWAALS = 3234.3020 EELEC = -27393.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18900000 TIME(PS) = 68800.000 TEMP(K) = 298.29 PRESS = 0.0 Etot = -19019.4824 EKtot = 4424.9043 EPtot = -23444.3867 BOND = 41.5592 ANGLE = 157.6351 DIHED = 108.0337 1-4 NB = 37.8473 1-4 EEL = 496.2218 VDWAALS = 3322.4777 EELEC = -27608.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18910000 TIME(PS) = 68820.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -18607.9501 EKtot = 4459.4458 EPtot = -23067.3959 BOND = 49.0071 ANGLE = 142.5093 DIHED = 116.9860 1-4 NB = 37.7092 1-4 EEL = 584.7951 VDWAALS = 3397.8763 EELEC = -27396.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18920000 TIME(PS) = 68840.000 TEMP(K) = 305.26 PRESS = 0.0 Etot = -18588.2174 EKtot = 4528.3936 EPtot = -23116.6110 BOND = 48.6451 ANGLE = 135.9776 DIHED = 118.2258 1-4 NB = 36.8339 1-4 EEL = 529.8160 VDWAALS = 3311.9185 EELEC = -27298.0279 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18930000 TIME(PS) = 68860.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -18832.6761 EKtot = 4509.6265 EPtot = -23342.3026 BOND = 51.9452 ANGLE = 135.1153 DIHED = 117.1720 1-4 NB = 42.0873 1-4 EEL = 485.5106 VDWAALS = 3309.4808 EELEC = -27483.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18940000 TIME(PS) = 68880.000 TEMP(K) = 304.62 PRESS = 0.0 Etot = -18726.1423 EKtot = 4518.8799 EPtot = -23245.0222 BOND = 50.0598 ANGLE = 153.2384 DIHED = 105.1565 1-4 NB = 33.6488 1-4 EEL = 568.2138 VDWAALS = 3387.9660 EELEC = -27543.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18950000 TIME(PS) = 68900.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -18678.6872 EKtot = 4468.3999 EPtot = -23147.0871 BOND = 38.8161 ANGLE = 148.4936 DIHED = 117.7203 1-4 NB = 37.7707 1-4 EEL = 495.3506 VDWAALS = 3230.9187 EELEC = -27216.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18960000 TIME(PS) = 68920.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -18883.6315 EKtot = 4495.9248 EPtot = -23379.5563 BOND = 42.2960 ANGLE = 149.8730 DIHED = 116.2387 1-4 NB = 35.2856 1-4 EEL = 493.9223 VDWAALS = 3370.6406 EELEC = -27587.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18970000 TIME(PS) = 68940.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -18829.8777 EKtot = 4452.7559 EPtot = -23282.6335 BOND = 45.9676 ANGLE = 153.8289 DIHED = 105.0954 1-4 NB = 35.4061 1-4 EEL = 493.6166 VDWAALS = 3263.0262 EELEC = -27379.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18980000 TIME(PS) = 68960.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -18843.7710 EKtot = 4488.8413 EPtot = -23332.6123 BOND = 42.1437 ANGLE = 160.1408 DIHED = 108.6961 1-4 NB = 36.0841 1-4 EEL = 553.1919 VDWAALS = 3283.2769 EELEC = -27516.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 18990000 TIME(PS) = 68980.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -18766.9410 EKtot = 4472.3799 EPtot = -23239.3209 BOND = 46.6822 ANGLE = 154.3884 DIHED = 110.2531 1-4 NB = 35.0223 1-4 EEL = 484.7844 VDWAALS = 3276.5721 EELEC = -27347.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19000000 TIME(PS) = 69000.000 TEMP(K) = 299.33 PRESS = 0.0 Etot = -18610.5354 EKtot = 4440.3027 EPtot = -23050.8382 BOND = 44.3616 ANGLE = 166.1945 DIHED = 119.0088 1-4 NB = 35.6393 1-4 EEL = 592.5252 VDWAALS = 3295.4144 EELEC = -27303.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19010000 TIME(PS) = 69020.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -18646.7868 EKtot = 4510.1846 EPtot = -23156.9713 BOND = 50.0539 ANGLE = 150.6079 DIHED = 115.0763 1-4 NB = 41.8049 1-4 EEL = 507.9930 VDWAALS = 3275.0758 EELEC = -27297.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19020000 TIME(PS) = 69040.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -18568.0333 EKtot = 4490.4849 EPtot = -23058.5182 BOND = 39.5890 ANGLE = 147.0809 DIHED = 122.4637 1-4 NB = 38.6246 1-4 EEL = 510.3944 VDWAALS = 3126.0410 EELEC = -27042.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19030000 TIME(PS) = 69060.000 TEMP(K) = 298.35 PRESS = 0.0 Etot = -18787.2158 EKtot = 4425.8535 EPtot = -23213.0693 BOND = 46.7722 ANGLE = 155.0239 DIHED = 102.3266 1-4 NB = 38.3901 1-4 EEL = 547.6764 VDWAALS = 3279.6480 EELEC = -27382.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19040000 TIME(PS) = 69080.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -18775.9302 EKtot = 4468.2524 EPtot = -23244.1826 BOND = 40.2088 ANGLE = 144.7812 DIHED = 107.3759 1-4 NB = 33.6310 1-4 EEL = 546.8047 VDWAALS = 3256.3808 EELEC = -27373.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19050000 TIME(PS) = 69100.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -18635.8588 EKtot = 4476.6870 EPtot = -23112.5458 BOND = 46.5438 ANGLE = 153.1613 DIHED = 112.8265 1-4 NB = 39.7528 1-4 EEL = 499.1344 VDWAALS = 3265.8228 EELEC = -27229.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19060000 TIME(PS) = 69120.000 TEMP(K) = 305.72 PRESS = 0.0 Etot = -18771.7293 EKtot = 4535.1147 EPtot = -23306.8440 BOND = 39.0200 ANGLE = 148.7097 DIHED = 110.8780 1-4 NB = 36.5777 1-4 EEL = 439.9894 VDWAALS = 3218.8837 EELEC = -27300.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19070000 TIME(PS) = 69140.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -18761.1369 EKtot = 4504.8213 EPtot = -23265.9582 BOND = 54.3192 ANGLE = 138.8290 DIHED = 110.9356 1-4 NB = 37.1001 1-4 EEL = 553.7745 VDWAALS = 3292.1631 EELEC = -27453.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19080000 TIME(PS) = 69160.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -18871.3318 EKtot = 4452.8789 EPtot = -23324.2107 BOND = 37.0467 ANGLE = 149.0149 DIHED = 115.0030 1-4 NB = 36.8336 1-4 EEL = 551.1644 VDWAALS = 3342.2856 EELEC = -27555.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19090000 TIME(PS) = 69180.000 TEMP(K) = 305.97 PRESS = 0.0 Etot = -18654.8366 EKtot = 4538.8555 EPtot = -23193.6921 BOND = 47.4969 ANGLE = 152.5366 DIHED = 111.1844 1-4 NB = 31.9235 1-4 EEL = 537.3768 VDWAALS = 3388.8108 EELEC = -27463.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19100000 TIME(PS) = 69200.000 TEMP(K) = 298.16 PRESS = 0.0 Etot = -18802.9861 EKtot = 4423.0762 EPtot = -23226.0623 BOND = 46.5224 ANGLE = 160.8708 DIHED = 112.1421 1-4 NB = 38.4591 1-4 EEL = 582.8860 VDWAALS = 3252.3449 EELEC = -27419.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19110000 TIME(PS) = 69220.000 TEMP(K) = 309.64 PRESS = 0.0 Etot = -18524.2474 EKtot = 4593.2915 EPtot = -23117.5389 BOND = 44.0730 ANGLE = 154.2678 DIHED = 108.2304 1-4 NB = 39.5443 1-4 EEL = 583.1799 VDWAALS = 3217.7418 EELEC = -27264.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19120000 TIME(PS) = 69240.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -18728.3261 EKtot = 4447.3984 EPtot = -23175.7245 BOND = 39.7402 ANGLE = 161.2663 DIHED = 111.3379 1-4 NB = 39.8825 1-4 EEL = 494.3136 VDWAALS = 3283.4664 EELEC = -27305.7313 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19130000 TIME(PS) = 69260.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -18727.6815 EKtot = 4464.1318 EPtot = -23191.8134 BOND = 40.7340 ANGLE = 162.8581 DIHED = 103.7544 1-4 NB = 32.9166 1-4 EEL = 520.5319 VDWAALS = 3261.5659 EELEC = -27314.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19140000 TIME(PS) = 69280.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -18824.9830 EKtot = 4453.8203 EPtot = -23278.8034 BOND = 40.8228 ANGLE = 138.0283 DIHED = 110.1685 1-4 NB = 35.7292 1-4 EEL = 439.5658 VDWAALS = 3293.6575 EELEC = -27336.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19150000 TIME(PS) = 69300.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -18713.5546 EKtot = 4466.9971 EPtot = -23180.5517 BOND = 54.4634 ANGLE = 167.7015 DIHED = 105.0651 1-4 NB = 37.2552 1-4 EEL = 435.6735 VDWAALS = 3143.7308 EELEC = -27124.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19160000 TIME(PS) = 69320.000 TEMP(K) = 298.70 PRESS = 0.0 Etot = -18736.0270 EKtot = 4430.9795 EPtot = -23167.0065 BOND = 41.2926 ANGLE = 145.8343 DIHED = 114.2012 1-4 NB = 35.2833 1-4 EEL = 492.3314 VDWAALS = 3211.1904 EELEC = -27207.1397 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19170000 TIME(PS) = 69340.000 TEMP(K) = 304.52 PRESS = 0.0 Etot = -18665.4812 EKtot = 4517.3989 EPtot = -23182.8801 BOND = 58.4321 ANGLE = 156.6157 DIHED = 119.3010 1-4 NB = 36.1541 1-4 EEL = 521.9445 VDWAALS = 3270.3825 EELEC = -27345.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19180000 TIME(PS) = 69360.000 TEMP(K) = 297.54 PRESS = 0.0 Etot = -18910.5921 EKtot = 4413.8677 EPtot = -23324.4598 BOND = 40.4601 ANGLE = 156.0841 DIHED = 118.2360 1-4 NB = 31.4639 1-4 EEL = 533.8222 VDWAALS = 3311.4085 EELEC = -27515.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19190000 TIME(PS) = 69380.000 TEMP(K) = 298.70 PRESS = 0.0 Etot = -18873.8850 EKtot = 4431.0703 EPtot = -23304.9553 BOND = 42.4156 ANGLE = 157.1580 DIHED = 110.6914 1-4 NB = 37.3343 1-4 EEL = 494.8029 VDWAALS = 3213.9440 EELEC = -27361.3014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19200000 TIME(PS) = 69400.000 TEMP(K) = 297.80 PRESS = 0.0 Etot = -18745.2509 EKtot = 4417.7461 EPtot = -23162.9970 BOND = 45.6414 ANGLE = 153.2189 DIHED = 113.5556 1-4 NB = 34.2398 1-4 EEL = 490.9641 VDWAALS = 3403.3410 EELEC = -27403.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19210000 TIME(PS) = 69420.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -18880.5955 EKtot = 4451.4067 EPtot = -23332.0022 BOND = 40.0076 ANGLE = 148.9691 DIHED = 112.7860 1-4 NB = 36.2678 1-4 EEL = 436.2017 VDWAALS = 3252.6458 EELEC = -27358.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19220000 TIME(PS) = 69440.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -18735.7019 EKtot = 4474.8784 EPtot = -23210.5803 BOND = 44.8019 ANGLE = 156.1656 DIHED = 107.3444 1-4 NB = 35.2928 1-4 EEL = 514.0167 VDWAALS = 3343.8995 EELEC = -27412.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19230000 TIME(PS) = 69460.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -18788.5674 EKtot = 4512.0098 EPtot = -23300.5772 BOND = 46.1883 ANGLE = 151.0627 DIHED = 116.4575 1-4 NB = 41.2643 1-4 EEL = 499.2240 VDWAALS = 3304.1715 EELEC = -27458.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19240000 TIME(PS) = 69480.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -18869.4544 EKtot = 4459.3965 EPtot = -23328.8509 BOND = 43.7589 ANGLE = 151.6609 DIHED = 109.4985 1-4 NB = 34.4792 1-4 EEL = 501.5432 VDWAALS = 3306.9389 EELEC = -27476.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19250000 TIME(PS) = 69500.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -18806.2664 EKtot = 4525.3306 EPtot = -23331.5970 BOND = 48.1262 ANGLE = 166.5773 DIHED = 101.5612 1-4 NB = 39.4497 1-4 EEL = 492.2173 VDWAALS = 3214.6400 EELEC = -27394.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19260000 TIME(PS) = 69520.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -18818.1820 EKtot = 4511.1602 EPtot = -23329.3422 BOND = 48.5930 ANGLE = 160.3453 DIHED = 113.2339 1-4 NB = 35.1325 1-4 EEL = 485.4773 VDWAALS = 3338.5544 EELEC = -27510.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19270000 TIME(PS) = 69540.000 TEMP(K) = 298.26 PRESS = 0.0 Etot = -18779.0596 EKtot = 4424.5718 EPtot = -23203.6314 BOND = 50.4728 ANGLE = 154.5152 DIHED = 111.4535 1-4 NB = 36.8632 1-4 EEL = 486.8393 VDWAALS = 3181.5203 EELEC = -27225.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19280000 TIME(PS) = 69560.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -18862.3416 EKtot = 4493.0088 EPtot = -23355.3504 BOND = 34.3864 ANGLE = 149.4287 DIHED = 108.4074 1-4 NB = 32.7848 1-4 EEL = 493.9574 VDWAALS = 3248.8078 EELEC = -27423.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19290000 TIME(PS) = 69580.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -18828.3226 EKtot = 4447.0322 EPtot = -23275.3548 BOND = 41.0862 ANGLE = 155.8251 DIHED = 115.3592 1-4 NB = 38.7367 1-4 EEL = 481.4949 VDWAALS = 3310.2977 EELEC = -27418.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19300000 TIME(PS) = 69600.000 TEMP(K) = 298.12 PRESS = 0.0 Etot = -18832.3448 EKtot = 4422.4521 EPtot = -23254.7969 BOND = 43.0911 ANGLE = 161.1632 DIHED = 109.8662 1-4 NB = 37.1070 1-4 EEL = 526.9720 VDWAALS = 3371.9683 EELEC = -27504.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19310000 TIME(PS) = 69620.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -18904.9539 EKtot = 4495.6631 EPtot = -23400.6170 BOND = 42.0370 ANGLE = 151.7456 DIHED = 115.6189 1-4 NB = 38.1184 1-4 EEL = 500.7539 VDWAALS = 3352.1586 EELEC = -27601.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19320000 TIME(PS) = 69640.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -18780.2739 EKtot = 4440.6421 EPtot = -23220.9160 BOND = 43.7980 ANGLE = 148.4357 DIHED = 113.7086 1-4 NB = 33.9356 1-4 EEL = 494.4355 VDWAALS = 3233.1085 EELEC = -27288.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19330000 TIME(PS) = 69660.000 TEMP(K) = 309.18 PRESS = 0.0 Etot = -18699.0477 EKtot = 4586.4727 EPtot = -23285.5203 BOND = 44.3337 ANGLE = 152.5424 DIHED = 113.9077 1-4 NB = 34.1036 1-4 EEL = 496.6875 VDWAALS = 3290.2791 EELEC = -27417.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19340000 TIME(PS) = 69680.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -18856.7541 EKtot = 4507.2949 EPtot = -23364.0490 BOND = 49.1248 ANGLE = 147.6572 DIHED = 116.0206 1-4 NB = 39.4894 1-4 EEL = 511.4255 VDWAALS = 3296.1922 EELEC = -27523.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19350000 TIME(PS) = 69700.000 TEMP(K) = 306.81 PRESS = 0.0 Etot = -18754.6240 EKtot = 4551.2671 EPtot = -23305.8911 BOND = 50.5455 ANGLE = 159.3901 DIHED = 109.3032 1-4 NB = 38.8927 1-4 EEL = 495.7915 VDWAALS = 3249.5576 EELEC = -27409.3718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19360000 TIME(PS) = 69720.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -18660.4080 EKtot = 4453.9209 EPtot = -23114.3289 BOND = 39.8856 ANGLE = 156.9505 DIHED = 112.7258 1-4 NB = 36.3495 1-4 EEL = 533.6418 VDWAALS = 3283.3934 EELEC = -27277.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19370000 TIME(PS) = 69740.000 TEMP(K) = 307.19 PRESS = 0.0 Etot = -18673.1232 EKtot = 4556.9780 EPtot = -23230.1013 BOND = 51.1337 ANGLE = 160.8714 DIHED = 115.0603 1-4 NB = 35.8592 1-4 EEL = 447.5756 VDWAALS = 3350.0590 EELEC = -27390.6605 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19380000 TIME(PS) = 69760.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -18871.0325 EKtot = 4459.3125 EPtot = -23330.3450 BOND = 41.0995 ANGLE = 162.1070 DIHED = 110.5296 1-4 NB = 35.2044 1-4 EEL = 481.2952 VDWAALS = 3351.0836 EELEC = -27511.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19390000 TIME(PS) = 69780.000 TEMP(K) = 304.52 PRESS = 0.0 Etot = -18618.5239 EKtot = 4517.3657 EPtot = -23135.8896 BOND = 53.2298 ANGLE = 164.9958 DIHED = 124.0647 1-4 NB = 35.6552 1-4 EEL = 431.6003 VDWAALS = 3134.8053 EELEC = -27080.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19400000 TIME(PS) = 69800.000 TEMP(K) = 305.65 PRESS = 0.0 Etot = -18818.8076 EKtot = 4534.1226 EPtot = -23352.9302 BOND = 43.4366 ANGLE = 169.2447 DIHED = 122.7301 1-4 NB = 40.1681 1-4 EEL = 428.1293 VDWAALS = 3435.4360 EELEC = -27592.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19410000 TIME(PS) = 69820.000 TEMP(K) = 296.71 PRESS = 0.0 Etot = -18973.7151 EKtot = 4401.4824 EPtot = -23375.1975 BOND = 40.5006 ANGLE = 142.7009 DIHED = 114.3515 1-4 NB = 36.5114 1-4 EEL = 499.3542 VDWAALS = 3359.5646 EELEC = -27568.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19420000 TIME(PS) = 69840.000 TEMP(K) = 299.25 PRESS = 0.0 Etot = -18777.3963 EKtot = 4439.2480 EPtot = -23216.6443 BOND = 47.7693 ANGLE = 155.6537 DIHED = 111.4001 1-4 NB = 39.1229 1-4 EEL = 477.5966 VDWAALS = 3338.6573 EELEC = -27386.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19430000 TIME(PS) = 69860.000 TEMP(K) = 305.37 PRESS = 0.0 Etot = -18690.9628 EKtot = 4529.9834 EPtot = -23220.9462 BOND = 42.9266 ANGLE = 150.4960 DIHED = 113.8245 1-4 NB = 38.4626 1-4 EEL = 502.3579 VDWAALS = 3239.9540 EELEC = -27308.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19440000 TIME(PS) = 69880.000 TEMP(K) = 295.51 PRESS = 0.0 Etot = -18886.5022 EKtot = 4383.6440 EPtot = -23270.1462 BOND = 42.7298 ANGLE = 154.2665 DIHED = 115.7329 1-4 NB = 36.6049 1-4 EEL = 490.3229 VDWAALS = 3214.1247 EELEC = -27323.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19450000 TIME(PS) = 69900.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -18725.8709 EKtot = 4444.9390 EPtot = -23170.8099 BOND = 44.1722 ANGLE = 154.7870 DIHED = 105.6844 1-4 NB = 35.2531 1-4 EEL = 512.6669 VDWAALS = 3310.5331 EELEC = -27333.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19460000 TIME(PS) = 69920.000 TEMP(K) = 296.37 PRESS = 0.0 Etot = -18879.5053 EKtot = 4396.5078 EPtot = -23276.0131 BOND = 52.8131 ANGLE = 168.6807 DIHED = 113.8735 1-4 NB = 34.5225 1-4 EEL = 485.3700 VDWAALS = 3258.1548 EELEC = -27389.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19470000 TIME(PS) = 69940.000 TEMP(K) = 308.02 PRESS = 0.0 Etot = -18694.1559 EKtot = 4569.3369 EPtot = -23263.4928 BOND = 37.7002 ANGLE = 147.6817 DIHED = 120.9352 1-4 NB = 36.1151 1-4 EEL = 500.4814 VDWAALS = 3261.7479 EELEC = -27368.1543 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19480000 TIME(PS) = 69960.000 TEMP(K) = 291.84 PRESS = 0.0 Etot = -18919.1730 EKtot = 4329.2593 EPtot = -23248.4322 BOND = 42.2907 ANGLE = 137.7846 DIHED = 109.1306 1-4 NB = 40.5217 1-4 EEL = 492.9674 VDWAALS = 3342.5927 EELEC = -27413.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19490000 TIME(PS) = 69980.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -18862.7431 EKtot = 4491.5640 EPtot = -23354.3070 BOND = 44.8933 ANGLE = 149.4459 DIHED = 123.9184 1-4 NB = 31.6654 1-4 EEL = 501.4709 VDWAALS = 3461.0085 EELEC = -27666.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19500000 TIME(PS) = 70000.000 TEMP(K) = 298.08 PRESS = 0.0 Etot = -18899.1304 EKtot = 4421.8955 EPtot = -23321.0259 BOND = 46.9961 ANGLE = 153.8095 DIHED = 115.3338 1-4 NB = 34.6192 1-4 EEL = 489.0582 VDWAALS = 3330.8923 EELEC = -27491.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19510000 TIME(PS) = 70020.000 TEMP(K) = 306.41 PRESS = 0.0 Etot = -18607.7350 EKtot = 4545.3301 EPtot = -23153.0650 BOND = 52.0848 ANGLE = 152.6302 DIHED = 119.3004 1-4 NB = 39.2367 1-4 EEL = 535.0204 VDWAALS = 3270.9379 EELEC = -27322.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19520000 TIME(PS) = 70040.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -18713.2992 EKtot = 4492.4927 EPtot = -23205.7919 BOND = 47.3677 ANGLE = 166.2208 DIHED = 115.1785 1-4 NB = 35.9716 1-4 EEL = 431.5671 VDWAALS = 3285.8644 EELEC = -27287.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19530000 TIME(PS) = 70060.000 TEMP(K) = 293.85 PRESS = 0.0 Etot = -18856.9117 EKtot = 4359.0825 EPtot = -23215.9942 BOND = 51.6334 ANGLE = 146.9293 DIHED = 108.4590 1-4 NB = 36.5386 1-4 EEL = 489.8369 VDWAALS = 3318.6283 EELEC = -27368.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19540000 TIME(PS) = 70080.000 TEMP(K) = 297.14 PRESS = 0.0 Etot = -18872.0536 EKtot = 4407.9595 EPtot = -23280.0131 BOND = 49.8780 ANGLE = 163.0648 DIHED = 113.6458 1-4 NB = 34.4994 1-4 EEL = 501.1469 VDWAALS = 3390.7527 EELEC = -27533.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19550000 TIME(PS) = 70100.000 TEMP(K) = 304.45 PRESS = 0.0 Etot = -18679.9335 EKtot = 4516.2949 EPtot = -23196.2284 BOND = 40.1462 ANGLE = 145.9349 DIHED = 110.9800 1-4 NB = 36.3523 1-4 EEL = 581.3497 VDWAALS = 3289.7160 EELEC = -27400.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19560000 TIME(PS) = 70120.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -18677.3234 EKtot = 4483.7764 EPtot = -23161.0998 BOND = 42.0518 ANGLE = 154.4618 DIHED = 113.1454 1-4 NB = 39.4293 1-4 EEL = 472.9206 VDWAALS = 3093.3219 EELEC = -27076.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19570000 TIME(PS) = 70140.000 TEMP(K) = 298.40 PRESS = 0.0 Etot = -18929.7431 EKtot = 4426.6245 EPtot = -23356.3677 BOND = 46.7142 ANGLE = 147.4949 DIHED = 123.7860 1-4 NB = 33.3308 1-4 EEL = 484.9195 VDWAALS = 3196.4933 EELEC = -27389.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19580000 TIME(PS) = 70160.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -18980.9778 EKtot = 4416.1479 EPtot = -23397.1257 BOND = 41.0658 ANGLE = 159.9064 DIHED = 106.4901 1-4 NB = 36.3441 1-4 EEL = 436.5454 VDWAALS = 3346.5254 EELEC = -27524.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19590000 TIME(PS) = 70180.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -18750.0374 EKtot = 4474.3091 EPtot = -23224.3465 BOND = 48.0143 ANGLE = 140.9472 DIHED = 118.5204 1-4 NB = 36.4264 1-4 EEL = 502.8404 VDWAALS = 3247.6585 EELEC = -27318.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19600000 TIME(PS) = 70200.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -18754.6015 EKtot = 4473.0957 EPtot = -23227.6972 BOND = 51.1316 ANGLE = 158.4945 DIHED = 111.3780 1-4 NB = 35.8772 1-4 EEL = 481.7564 VDWAALS = 3221.3339 EELEC = -27287.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19610000 TIME(PS) = 70220.000 TEMP(K) = 304.98 PRESS = 0.0 Etot = -18784.5692 EKtot = 4524.1855 EPtot = -23308.7548 BOND = 46.9635 ANGLE = 145.0725 DIHED = 120.4374 1-4 NB = 38.5001 1-4 EEL = 481.3787 VDWAALS = 3234.1432 EELEC = -27375.2503 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19620000 TIME(PS) = 70240.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -18723.1182 EKtot = 4514.9980 EPtot = -23238.1163 BOND = 44.6448 ANGLE = 143.0654 DIHED = 115.1499 1-4 NB = 36.6852 1-4 EEL = 493.6010 VDWAALS = 3236.9673 EELEC = -27308.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19630000 TIME(PS) = 70260.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -18865.5696 EKtot = 4447.4102 EPtot = -23312.9798 BOND = 53.5040 ANGLE = 145.4980 DIHED = 113.8632 1-4 NB = 38.8815 1-4 EEL = 502.0793 VDWAALS = 3267.6099 EELEC = -27434.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19640000 TIME(PS) = 70280.000 TEMP(K) = 295.91 PRESS = 0.0 Etot = -18908.1144 EKtot = 4389.5752 EPtot = -23297.6896 BOND = 40.6587 ANGLE = 148.5179 DIHED = 107.6187 1-4 NB = 36.4535 1-4 EEL = 532.0448 VDWAALS = 3195.6190 EELEC = -27358.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19650000 TIME(PS) = 70300.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -18790.9794 EKtot = 4472.5342 EPtot = -23263.5136 BOND = 44.2459 ANGLE = 169.3142 DIHED = 108.2853 1-4 NB = 40.5481 1-4 EEL = 489.8491 VDWAALS = 3233.5391 EELEC = -27349.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19660000 TIME(PS) = 70320.000 TEMP(K) = 308.16 PRESS = 0.0 Etot = -18576.8032 EKtot = 4571.3335 EPtot = -23148.1367 BOND = 51.5804 ANGLE = 158.3947 DIHED = 115.1047 1-4 NB = 33.8643 1-4 EEL = 525.8649 VDWAALS = 3196.8668 EELEC = -27229.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19670000 TIME(PS) = 70340.000 TEMP(K) = 304.95 PRESS = 0.0 Etot = -18897.9479 EKtot = 4523.7710 EPtot = -23421.7189 BOND = 36.7665 ANGLE = 148.5716 DIHED = 106.5150 1-4 NB = 33.4149 1-4 EEL = 500.7626 VDWAALS = 3351.9956 EELEC = -27599.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19680000 TIME(PS) = 70360.000 TEMP(K) = 295.30 PRESS = 0.0 Etot = -18990.4208 EKtot = 4380.6489 EPtot = -23371.0697 BOND = 42.7464 ANGLE = 157.4938 DIHED = 109.6319 1-4 NB = 34.6419 1-4 EEL = 486.8739 VDWAALS = 3299.8768 EELEC = -27502.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19690000 TIME(PS) = 70380.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -18662.5447 EKtot = 4513.5469 EPtot = -23176.0915 BOND = 53.0107 ANGLE = 155.2670 DIHED = 116.4383 1-4 NB = 31.4752 1-4 EEL = 488.3970 VDWAALS = 3212.4592 EELEC = -27233.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19700000 TIME(PS) = 70400.000 TEMP(K) = 296.46 PRESS = 0.0 Etot = -18944.8582 EKtot = 4397.7617 EPtot = -23342.6199 BOND = 45.7400 ANGLE = 150.5827 DIHED = 117.8642 1-4 NB = 36.3932 1-4 EEL = 490.4005 VDWAALS = 3332.8263 EELEC = -27516.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19710000 TIME(PS) = 70420.000 TEMP(K) = 305.07 PRESS = 0.0 Etot = -18804.6054 EKtot = 4525.5073 EPtot = -23330.1127 BOND = 49.0837 ANGLE = 151.5741 DIHED = 111.4270 1-4 NB = 31.1564 1-4 EEL = 487.7311 VDWAALS = 3288.8378 EELEC = -27449.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19720000 TIME(PS) = 70440.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -18767.8376 EKtot = 4488.2812 EPtot = -23256.1189 BOND = 44.8622 ANGLE = 151.6783 DIHED = 109.6414 1-4 NB = 46.2681 1-4 EEL = 500.8869 VDWAALS = 3315.7305 EELEC = -27425.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19730000 TIME(PS) = 70460.000 TEMP(K) = 296.82 PRESS = 0.0 Etot = -18868.8313 EKtot = 4403.0752 EPtot = -23271.9065 BOND = 40.6895 ANGLE = 152.6387 DIHED = 110.5412 1-4 NB = 39.5683 1-4 EEL = 493.6894 VDWAALS = 3200.4059 EELEC = -27309.4395 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19740000 TIME(PS) = 70480.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -18820.8964 EKtot = 4496.4023 EPtot = -23317.2987 BOND = 40.7095 ANGLE = 155.1678 DIHED = 112.5199 1-4 NB = 38.7403 1-4 EEL = 498.2201 VDWAALS = 3293.5803 EELEC = -27456.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19750000 TIME(PS) = 70500.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -18659.4631 EKtot = 4513.6704 EPtot = -23173.1335 BOND = 41.4826 ANGLE = 161.0254 DIHED = 109.5227 1-4 NB = 37.7938 1-4 EEL = 534.8890 VDWAALS = 3263.0709 EELEC = -27320.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19760000 TIME(PS) = 70520.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -18806.9821 EKtot = 4474.0151 EPtot = -23280.9972 BOND = 50.5508 ANGLE = 131.7850 DIHED = 107.2412 1-4 NB = 40.4854 1-4 EEL = 540.4902 VDWAALS = 3287.7173 EELEC = -27439.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19770000 TIME(PS) = 70540.000 TEMP(K) = 298.33 PRESS = 0.0 Etot = -18955.4478 EKtot = 4425.5747 EPtot = -23381.0225 BOND = 51.4734 ANGLE = 135.6977 DIHED = 112.0878 1-4 NB = 34.3262 1-4 EEL = 521.7764 VDWAALS = 3297.4326 EELEC = -27533.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19780000 TIME(PS) = 70560.000 TEMP(K) = 298.11 PRESS = 0.0 Etot = -18827.8169 EKtot = 4422.2563 EPtot = -23250.0733 BOND = 41.7703 ANGLE = 153.5765 DIHED = 115.0280 1-4 NB = 34.4697 1-4 EEL = 488.2910 VDWAALS = 3173.4910 EELEC = -27256.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19790000 TIME(PS) = 70580.000 TEMP(K) = 298.65 PRESS = 0.0 Etot = -18843.4289 EKtot = 4430.3579 EPtot = -23273.7868 BOND = 46.9557 ANGLE = 149.9216 DIHED = 112.1709 1-4 NB = 36.5682 1-4 EEL = 514.3562 VDWAALS = 3335.6817 EELEC = -27469.4411 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19800000 TIME(PS) = 70600.000 TEMP(K) = 305.47 PRESS = 0.0 Etot = -18812.1292 EKtot = 4531.4131 EPtot = -23343.5423 BOND = 33.9126 ANGLE = 156.5491 DIHED = 105.5564 1-4 NB = 39.5002 1-4 EEL = 490.2853 VDWAALS = 3256.1630 EELEC = -27425.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19810000 TIME(PS) = 70620.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -18696.9803 EKtot = 4470.1982 EPtot = -23167.1785 BOND = 42.8681 ANGLE = 158.0424 DIHED = 106.4900 1-4 NB = 37.6966 1-4 EEL = 493.3032 VDWAALS = 3253.7043 EELEC = -27259.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19820000 TIME(PS) = 70640.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -18857.8983 EKtot = 4508.1680 EPtot = -23366.0663 BOND = 47.7928 ANGLE = 143.7505 DIHED = 107.7204 1-4 NB = 35.4313 1-4 EEL = 488.5263 VDWAALS = 3363.9884 EELEC = -27553.2759 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19830000 TIME(PS) = 70660.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -18840.7440 EKtot = 4501.8184 EPtot = -23342.5624 BOND = 49.4063 ANGLE = 155.1523 DIHED = 103.0385 1-4 NB = 34.8204 1-4 EEL = 433.7575 VDWAALS = 3214.4503 EELEC = -27333.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19840000 TIME(PS) = 70680.000 TEMP(K) = 297.47 PRESS = 0.0 Etot = -18825.1664 EKtot = 4412.8325 EPtot = -23237.9989 BOND = 38.7492 ANGLE = 154.1865 DIHED = 104.6198 1-4 NB = 34.5150 1-4 EEL = 541.3303 VDWAALS = 3237.4368 EELEC = -27348.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19850000 TIME(PS) = 70700.000 TEMP(K) = 305.60 PRESS = 0.0 Etot = -18595.4826 EKtot = 4533.4375 EPtot = -23128.9201 BOND = 45.9123 ANGLE = 156.3979 DIHED = 116.0038 1-4 NB = 38.3702 1-4 EEL = 501.9210 VDWAALS = 3098.7428 EELEC = -27086.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19860000 TIME(PS) = 70720.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -18770.9406 EKtot = 4458.5640 EPtot = -23229.5045 BOND = 46.1459 ANGLE = 159.1068 DIHED = 109.6094 1-4 NB = 36.9838 1-4 EEL = 578.0028 VDWAALS = 3306.3199 EELEC = -27465.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19870000 TIME(PS) = 70740.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -18733.6684 EKtot = 4488.0288 EPtot = -23221.6972 BOND = 54.2863 ANGLE = 139.1103 DIHED = 113.5784 1-4 NB = 36.6582 1-4 EEL = 541.8790 VDWAALS = 3268.1374 EELEC = -27375.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19880000 TIME(PS) = 70760.000 TEMP(K) = 296.94 PRESS = 0.0 Etot = -18865.9539 EKtot = 4404.9502 EPtot = -23270.9041 BOND = 45.7656 ANGLE = 161.0162 DIHED = 111.4701 1-4 NB = 38.6550 1-4 EEL = 503.5494 VDWAALS = 3320.6165 EELEC = -27451.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19890000 TIME(PS) = 70780.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -18742.2682 EKtot = 4472.8887 EPtot = -23215.1569 BOND = 43.4607 ANGLE = 144.7845 DIHED = 110.9558 1-4 NB = 38.6196 1-4 EEL = 487.2145 VDWAALS = 3253.1824 EELEC = -27293.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19900000 TIME(PS) = 70800.000 TEMP(K) = 299.04 PRESS = 0.0 Etot = -18753.7644 EKtot = 4436.1094 EPtot = -23189.8737 BOND = 49.2906 ANGLE = 157.2585 DIHED = 104.4106 1-4 NB = 34.3486 1-4 EEL = 489.2123 VDWAALS = 3275.3430 EELEC = -27299.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19910000 TIME(PS) = 70820.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -18767.8664 EKtot = 4498.1191 EPtot = -23265.9856 BOND = 51.0264 ANGLE = 168.8274 DIHED = 110.9046 1-4 NB = 39.9230 1-4 EEL = 547.7416 VDWAALS = 3358.2532 EELEC = -27542.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19920000 TIME(PS) = 70840.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -18690.2216 EKtot = 4513.2661 EPtot = -23203.4877 BOND = 42.7945 ANGLE = 153.3544 DIHED = 113.0363 1-4 NB = 35.8722 1-4 EEL = 546.6759 VDWAALS = 3239.5948 EELEC = -27334.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19930000 TIME(PS) = 70860.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -18756.7672 EKtot = 4461.8315 EPtot = -23218.5987 BOND = 46.1438 ANGLE = 159.5685 DIHED = 110.8814 1-4 NB = 34.1497 1-4 EEL = 552.6665 VDWAALS = 3235.2064 EELEC = -27357.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19940000 TIME(PS) = 70880.000 TEMP(K) = 307.60 PRESS = 0.0 Etot = -18728.2194 EKtot = 4562.9849 EPtot = -23291.2042 BOND = 46.0457 ANGLE = 163.9506 DIHED = 115.4168 1-4 NB = 37.5808 1-4 EEL = 524.4427 VDWAALS = 3381.3199 EELEC = -27559.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19950000 TIME(PS) = 70900.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -18618.8940 EKtot = 4450.2354 EPtot = -23069.1293 BOND = 44.0276 ANGLE = 175.9748 DIHED = 112.6420 1-4 NB = 37.8028 1-4 EEL = 493.2650 VDWAALS = 3174.2007 EELEC = -27107.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19960000 TIME(PS) = 70920.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -18796.8681 EKtot = 4477.3389 EPtot = -23274.2070 BOND = 44.7822 ANGLE = 150.6380 DIHED = 108.0206 1-4 NB = 37.2859 1-4 EEL = 575.0178 VDWAALS = 3226.1456 EELEC = -27416.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19970000 TIME(PS) = 70940.000 TEMP(K) = 299.17 PRESS = 0.0 Etot = -18712.5888 EKtot = 4438.0625 EPtot = -23150.6513 BOND = 35.0092 ANGLE = 154.1198 DIHED = 114.7753 1-4 NB = 42.0702 1-4 EEL = 591.6784 VDWAALS = 3150.7714 EELEC = -27239.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19980000 TIME(PS) = 70960.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -18799.8995 EKtot = 4462.9507 EPtot = -23262.8502 BOND = 48.8716 ANGLE = 149.2963 DIHED = 109.7603 1-4 NB = 35.1920 1-4 EEL = 529.9729 VDWAALS = 3421.0264 EELEC = -27556.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 19990000 TIME(PS) = 70980.000 TEMP(K) = 305.16 PRESS = 0.0 Etot = -18837.1735 EKtot = 4526.8530 EPtot = -23364.0265 BOND = 57.7515 ANGLE = 144.6515 DIHED = 109.6012 1-4 NB = 38.1834 1-4 EEL = 548.3999 VDWAALS = 3324.7601 EELEC = -27587.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: -15.32322 -21.67031 -37.53407 wrapping first mol.: -15.32322 -21.67031 -37.53407 NSTEP = 20000000 TIME(PS) = 71000.000 TEMP(K) = 308.63 PRESS = 0.0 Etot = -18729.3116 EKtot = 4578.2646 EPtot = -23307.5763 BOND = 48.1538 ANGLE = 145.0918 DIHED = 119.1892 1-4 NB = 32.5591 1-4 EEL = 579.2271 VDWAALS = 3501.1137 EELEC = -27732.9111 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ A V E R A G E S O V E R 2000 S T E P S NSTEP = 20000000 TIME(PS) = 71000.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -18785.8507 EKtot = 4463.0077 EPtot = -23248.8584 BOND = 45.6985 ANGLE = 153.0758 DIHED = 110.7017 1-4 NB = 35.9853 1-4 EEL = 515.4352 VDWAALS = 3274.5170 EELEC = -27384.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 20000000 TIME(PS) = 71000.000 TEMP(K) = 3.62 PRESS = 0.0 Etot = 95.1256 EKtot = 53.7452 EPtot = 76.7434 BOND = 5.5457 ANGLE = 8.3263 DIHED = 5.0681 1-4 NB = 2.6998 1-4 EEL = 37.8260 VDWAALS = 77.0217 EELEC = 121.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 7466.97 59.77 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 1327.53 10.63 | RunMD 2951.36 23.63 | Other 746.67 5.98 | ------------------------------ | Total 12492.52 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.00 | Build List 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 0.00 0.00 | Exclude Masked 0.00 0.00 | Other 27.68 0.22 | --------------------------------- | Total 27.68 0.22 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.00 0.00 | Grid Charges 0.00 0.00 | Scalar Sum 0.00 0.00 | Gradient Sum 0.00 0.00 | FFT 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 30000 steps: | Elapsed(s) = 18.84 Per Step(ms) = 0.63 | ns/day = 275.16 seconds/ns = 314.00 | | Average timings for all steps: | Elapsed(s) = 12506.62 Per Step(ms) = 0.63 | ns/day = 276.33 seconds/ns = 312.67 | ----------------------------------------------------- | Setup CPU time: 3.62 seconds | NonSetup CPU time: 12492.52 seconds | Total CPU time: 12496.14 seconds 3.47 hours | Setup wall time: 4 seconds | NonSetup wall time: 12506 seconds | Total wall time: 12510 seconds 3.48 hours