------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 14 | Run on 07/24/2014 at 17:50:05 | Executable path: pmemd.cuda | Working directory: /home/afenley/data_onsager/Research/Gilson/Projects/Host-Guest/Tutorial/sims | Hostname: kollman [-O]verwriting output File Assignments: | MDIN: nvt_md.in | MDOUT: cb7_nvt.out | INPCRD: cb7_min2.rst7 | PARM: ../files/cb7.prmtop | RESTRT: cb7_nvt.rst7 | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: cb7_nvt.nc | MDINFO: mdinfo | MDFRC: mdfrc Here is the input file: Heating Equilibration - constant volume &cntrl imin = 0, irest = 0, ntx = 1, ntb = 1, cut = 10.0, ntr = 0, ntc = 2, ntf = 2, tempi = 0.0, temp0 = 300.0, ntt = 3, ig = -1, ioutfm = 1, iwrap = 1, gamma_ln = 1.0, nstlim = 1000000, dt = 0.002 ntpr = 1000, ntwx = 1000, ntwr = 1000 / Note: ig = -1. Setting random seed to 894461 based on wallclock time in microseconds. |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 14.0 | | 01/31/2014 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | CAUTION: The CUDA code is currently experimental. | You use it at your own risk. Be sure to | check ALL results carefully. | | Precision model in use: | [SPFP] - Mixed Single/Double/Fixed Point Precision. | (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 | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA_VISIBLE_DEVICES: 5 | CUDA Capable Devices Detected: 1 | CUDA Device ID in use: 0 | CUDA Device Name: GeForce GTX 690 | CUDA Device Global Mem Size: 2047 MB | CUDA Device Num Multiprocessors: 8 | CUDA Device Core Freq: 1.02 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 20.171 | New format PARM file being parsed. | Version = 1.000 Date = 07/23/14 Time = 15:22:39 | 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. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 4626 NTYPES = 7 NBONH = 4542 MBONA = 105 NTHETH = 112 MTHETA = 182 NPHIH = 203 MPHIA = 406 NHPARM = 0 NPARM = 0 NNB = 6898 NRES = 1501 NBONA = 105 NTHETA = 182 NPHIA = 406 NUMBND = 7 NUMANG = 9 NPTRA = 8 NATYP = 7 NPHB = 1 IFBOX = 1 NMXRS = 126 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 7 7 7 | Direct force subcell size = 5.7632 5.7632 5.7632 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- CUC General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 1000 iwrap = 1, ntwx = 1000, 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 = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 894461 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 40.343 Box Y = 40.343 Box Z = 40.343 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 48 NFFT2 = 48 NFFT3 = 48 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- CUC begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 1500 Sum of charges from parm topology file = 0.00000008 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 259194 | Integers 125734 | Nonbonded Pairs Initial Allocation: 1399249 | GPU memory information (estimate): | KB of GPU memory in use: 28987 | KB of CPU memory in use: 8136 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.80 |--------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -21253.2651 EKtot = 0.0000 EPtot = -21253.2651 BOND = 0.9946 ANGLE = 133.2591 DIHED = 67.2895 1-4 NB = 9.4599 1-4 EEL = -2437.0820 VDWAALS = 4650.0422 EELEC = -23677.2284 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 240.57 PRESS = 0.0 Etot = -13188.0853 EKtot = 2231.5574 EPtot = -15419.6426 BOND = 27.3916 ANGLE = 181.0664 DIHED = 74.1820 1-4 NB = 12.9099 1-4 EEL = -2439.6456 VDWAALS = 2437.5912 EELEC = -15713.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 286.70 PRESS = 0.0 Etot = -12173.1898 EKtot = 2659.5315 EPtot = -14832.7213 BOND = 36.6785 ANGLE = 191.9534 DIHED = 78.9536 1-4 NB = 13.5377 1-4 EEL = -2446.3911 VDWAALS = 2099.3404 EELEC = -14806.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 295.15 PRESS = 0.0 Etot = -11921.7729 EKtot = 2737.8621 EPtot = -14659.6350 BOND = 37.7912 ANGLE = 184.3649 DIHED = 79.3255 1-4 NB = 11.1265 1-4 EEL = -2447.8317 VDWAALS = 2029.6729 EELEC = -14554.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 299.05 PRESS = 0.0 Etot = -11822.3003 EKtot = 2774.0957 EPtot = -14596.3960 BOND = 30.8236 ANGLE = 180.6334 DIHED = 77.0927 1-4 NB = 13.5346 1-4 EEL = -2429.7810 VDWAALS = 2043.3173 EELEC = -14512.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 298.64 PRESS = 0.0 Etot = -11901.5217 EKtot = 2770.2170 EPtot = -14671.7388 BOND = 28.6284 ANGLE = 186.0747 DIHED = 80.3698 1-4 NB = 14.1263 1-4 EEL = -2451.1207 VDWAALS = 1983.1261 EELEC = -14512.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 296.85 PRESS = 0.0 Etot = -11968.9247 EKtot = 2753.6309 EPtot = -14722.5556 BOND = 28.4289 ANGLE = 193.5850 DIHED = 80.8348 1-4 NB = 12.8729 1-4 EEL = -2425.7441 VDWAALS = 1963.8690 EELEC = -14576.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 293.70 PRESS = 0.0 Etot = -11937.7708 EKtot = 2724.4453 EPtot = -14662.2161 BOND = 36.4003 ANGLE = 183.0190 DIHED = 83.6517 1-4 NB = 13.6405 1-4 EEL = -2435.3512 VDWAALS = 2032.3374 EELEC = -14575.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -12053.5598 EKtot = 2780.5952 EPtot = -14834.1550 BOND = 25.2799 ANGLE = 183.1586 DIHED = 80.9119 1-4 NB = 14.0156 1-4 EEL = -2449.3594 VDWAALS = 2032.9473 EELEC = -14721.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 298.76 PRESS = 0.0 Etot = -12022.9036 EKtot = 2771.3542 EPtot = -14794.2578 BOND = 31.3504 ANGLE = 178.8624 DIHED = 76.8132 1-4 NB = 10.1868 1-4 EEL = -2433.3679 VDWAALS = 1989.3295 EELEC = -14647.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 293.81 PRESS = 0.0 Etot = -12002.7361 EKtot = 2725.4370 EPtot = -14728.1732 BOND = 29.5870 ANGLE = 187.5933 DIHED = 81.5018 1-4 NB = 13.1616 1-4 EEL = -2458.0705 VDWAALS = 1994.1547 EELEC = -14576.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 296.40 PRESS = 0.0 Etot = -12018.0092 EKtot = 2749.5066 EPtot = -14767.5158 BOND = 33.9992 ANGLE = 182.2451 DIHED = 75.2042 1-4 NB = 15.0442 1-4 EEL = -2452.7034 VDWAALS = 2085.4267 EELEC = -14706.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 305.05 PRESS = 0.0 Etot = -12073.8877 EKtot = 2829.6882 EPtot = -14903.5759 BOND = 29.4219 ANGLE = 183.9642 DIHED = 77.0966 1-4 NB = 11.6584 1-4 EEL = -2435.6760 VDWAALS = 2044.9869 EELEC = -14815.0279 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 297.23 PRESS = 0.0 Etot = -11970.3322 EKtot = 2757.2065 EPtot = -14727.5387 BOND = 25.3852 ANGLE = 190.5085 DIHED = 80.6666 1-4 NB = 12.6511 1-4 EEL = -2438.4737 VDWAALS = 1904.4018 EELEC = -14502.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -11924.7877 EKtot = 2779.0972 EPtot = -14703.8849 BOND = 36.9407 ANGLE = 181.1992 DIHED = 72.4475 1-4 NB = 14.1379 1-4 EEL = -2455.5678 VDWAALS = 1993.1474 EELEC = -14546.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 297.39 PRESS = 0.0 Etot = -11903.7540 EKtot = 2758.6174 EPtot = -14662.3715 BOND = 21.0333 ANGLE = 180.2612 DIHED = 76.9051 1-4 NB = 11.9192 1-4 EEL = -2431.4223 VDWAALS = 1974.9974 EELEC = -14496.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -11786.9571 EKtot = 2813.3320 EPtot = -14600.2891 BOND = 26.9810 ANGLE = 189.4372 DIHED = 76.0993 1-4 NB = 11.3968 1-4 EEL = -2428.3754 VDWAALS = 2044.0026 EELEC = -14519.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 297.69 PRESS = 0.0 Etot = -11919.8849 EKtot = 2761.4375 EPtot = -14681.3224 BOND = 31.8145 ANGLE = 178.3994 DIHED = 79.7081 1-4 NB = 13.2489 1-4 EEL = -2445.5640 VDWAALS = 2019.0335 EELEC = -14557.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 296.37 PRESS = 0.0 Etot = -11911.1591 EKtot = 2749.1577 EPtot = -14660.3168 BOND = 27.3647 ANGLE = 181.7457 DIHED = 83.0011 1-4 NB = 13.4408 1-4 EEL = -2447.6336 VDWAALS = 1941.9793 EELEC = -14460.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 298.10 PRESS = 0.0 Etot = -11944.2270 EKtot = 2765.2148 EPtot = -14709.4419 BOND = 26.6926 ANGLE = 180.3032 DIHED = 86.9655 1-4 NB = 13.2065 1-4 EEL = -2448.5421 VDWAALS = 1953.9860 EELEC = -14522.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -11950.2205 EKtot = 2794.6926 EPtot = -14744.9131 BOND = 34.2772 ANGLE = 180.3607 DIHED = 81.2198 1-4 NB = 14.3434 1-4 EEL = -2438.8346 VDWAALS = 2129.7761 EELEC = -14746.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 297.01 PRESS = 0.0 Etot = -12045.7629 EKtot = 2755.1592 EPtot = -14800.9221 BOND = 28.5344 ANGLE = 187.2287 DIHED = 83.3548 1-4 NB = 15.1689 1-4 EEL = -2463.1358 VDWAALS = 1933.8823 EELEC = -14585.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 298.70 PRESS = 0.0 Etot = -12034.6543 EKtot = 2770.7910 EPtot = -14805.4453 BOND = 28.2792 ANGLE = 188.5277 DIHED = 82.7909 1-4 NB = 15.1785 1-4 EEL = -2441.6889 VDWAALS = 2038.4858 EELEC = -14717.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 305.07 PRESS = 0.0 Etot = -11881.1224 EKtot = 2829.9053 EPtot = -14711.0276 BOND = 30.1487 ANGLE = 190.1926 DIHED = 78.4207 1-4 NB = 17.7148 1-4 EEL = -2460.4047 VDWAALS = 2047.3107 EELEC = -14614.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 292.51 PRESS = 0.0 Etot = -11917.7244 EKtot = 2713.3638 EPtot = -14631.0882 BOND = 24.7907 ANGLE = 178.9624 DIHED = 79.6153 1-4 NB = 12.5598 1-4 EEL = -2444.1333 VDWAALS = 1912.6327 EELEC = -14395.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 292.83 PRESS = 0.0 Etot = -11945.1071 EKtot = 2716.3501 EPtot = -14661.4572 BOND = 34.9961 ANGLE = 177.5893 DIHED = 75.5316 1-4 NB = 12.5215 1-4 EEL = -2440.8876 VDWAALS = 1973.4880 EELEC = -14494.6962 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -11905.9106 EKtot = 2812.6436 EPtot = -14718.5541 BOND = 28.5825 ANGLE = 178.2872 DIHED = 78.8472 1-4 NB = 13.0853 1-4 EEL = -2440.7528 VDWAALS = 2010.9860 EELEC = -14587.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 54.000 TEMP(K) = 311.51 PRESS = 0.0 Etot = -11911.8720 EKtot = 2889.6636 EPtot = -14801.5355 BOND = 34.6202 ANGLE = 180.5897 DIHED = 76.4697 1-4 NB = 12.5376 1-4 EEL = -2445.2351 VDWAALS = 1978.6966 EELEC = -14639.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 297.94 PRESS = 0.0 Etot = -12014.9835 EKtot = 2763.7708 EPtot = -14778.7543 BOND = 29.9356 ANGLE = 174.2290 DIHED = 79.7300 1-4 NB = 12.9918 1-4 EEL = -2448.0650 VDWAALS = 2043.0793 EELEC = -14670.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29000 TIME(PS) = 58.000 TEMP(K) = 292.55 PRESS = 0.0 Etot = -11948.6077 EKtot = 2713.7617 EPtot = -14662.3694 BOND = 29.7684 ANGLE = 186.5986 DIHED = 79.5728 1-4 NB = 12.8325 1-4 EEL = -2444.9193 VDWAALS = 1878.9881 EELEC = -14405.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -11936.0250 EKtot = 2810.3369 EPtot = -14746.3619 BOND = 38.4195 ANGLE = 182.4253 DIHED = 77.0291 1-4 NB = 13.1851 1-4 EEL = -2431.1488 VDWAALS = 1985.4702 EELEC = -14611.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31000 TIME(PS) = 62.000 TEMP(K) = 298.40 PRESS = 0.0 Etot = -11872.7416 EKtot = 2768.0076 EPtot = -14640.7492 BOND = 30.4604 ANGLE = 191.5988 DIHED = 80.5070 1-4 NB = 13.4351 1-4 EEL = -2437.5317 VDWAALS = 1991.2991 EELEC = -14510.5179 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -11804.4067 EKtot = 2818.3855 EPtot = -14622.7922 BOND = 26.9269 ANGLE = 182.3257 DIHED = 78.7573 1-4 NB = 13.8263 1-4 EEL = -2443.4860 VDWAALS = 1926.8043 EELEC = -14407.9468 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33000 TIME(PS) = 66.000 TEMP(K) = 306.01 PRESS = 0.0 Etot = -11855.5704 EKtot = 2838.5850 EPtot = -14694.1553 BOND = 42.0625 ANGLE = 190.4754 DIHED = 78.1621 1-4 NB = 12.3556 1-4 EEL = -2447.3793 VDWAALS = 1961.4312 EELEC = -14531.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -11847.1438 EKtot = 2810.7673 EPtot = -14657.9112 BOND = 25.8524 ANGLE = 174.5889 DIHED = 80.2252 1-4 NB = 12.9353 1-4 EEL = -2439.9048 VDWAALS = 1915.3414 EELEC = -14426.9495 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 305.37 PRESS = 0.0 Etot = -11925.5255 EKtot = 2832.6428 EPtot = -14758.1683 BOND = 29.2934 ANGLE = 175.3075 DIHED = 83.0829 1-4 NB = 13.0410 1-4 EEL = -2452.0582 VDWAALS = 1976.0468 EELEC = -14582.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 299.33 PRESS = 0.0 Etot = -11953.4799 EKtot = 2776.6038 EPtot = -14730.0836 BOND = 28.2160 ANGLE = 191.8328 DIHED = 87.5445 1-4 NB = 15.6663 1-4 EEL = -2458.0397 VDWAALS = 1957.5829 EELEC = -14552.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37000 TIME(PS) = 74.000 TEMP(K) = 291.06 PRESS = 0.0 Etot = -12006.3794 EKtot = 2699.9238 EPtot = -14706.3032 BOND = 31.1146 ANGLE = 180.5352 DIHED = 79.2943 1-4 NB = 12.6971 1-4 EEL = -2439.4702 VDWAALS = 1968.7295 EELEC = -14539.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -11883.9532 EKtot = 2809.9734 EPtot = -14693.9266 BOND = 33.9817 ANGLE = 184.7738 DIHED = 76.4129 1-4 NB = 10.6911 1-4 EEL = -2441.3232 VDWAALS = 1976.2959 EELEC = -14534.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39000 TIME(PS) = 78.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -11840.9926 EKtot = 2801.5237 EPtot = -14642.5163 BOND = 34.6834 ANGLE = 187.6909 DIHED = 76.1352 1-4 NB = 14.8419 1-4 EEL = -2447.1582 VDWAALS = 1982.4110 EELEC = -14491.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 304.71 PRESS = 0.0 Etot = -11934.7293 EKtot = 2826.5674 EPtot = -14761.2967 BOND = 30.6433 ANGLE = 183.9723 DIHED = 79.6216 1-4 NB = 11.1937 1-4 EEL = -2436.6514 VDWAALS = 2030.5502 EELEC = -14660.6264 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41000 TIME(PS) = 82.000 TEMP(K) = 307.51 PRESS = 0.0 Etot = -11877.7957 EKtot = 2852.5105 EPtot = -14730.3062 BOND = 36.8376 ANGLE = 177.8995 DIHED = 80.9285 1-4 NB = 12.1186 1-4 EEL = -2427.9473 VDWAALS = 1974.0386 EELEC = -14584.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 295.15 PRESS = 0.0 Etot = -11980.3774 EKtot = 2737.9194 EPtot = -14718.2969 BOND = 26.6373 ANGLE = 190.2014 DIHED = 76.1319 1-4 NB = 12.6577 1-4 EEL = -2436.6004 VDWAALS = 1968.6597 EELEC = -14555.9844 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43000 TIME(PS) = 86.000 TEMP(K) = 306.17 PRESS = 0.0 Etot = -11879.9884 EKtot = 2840.0688 EPtot = -14720.0573 BOND = 29.8446 ANGLE = 179.3289 DIHED = 79.9418 1-4 NB = 13.8382 1-4 EEL = -2447.5619 VDWAALS = 1883.0059 EELEC = -14458.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -11928.8261 EKtot = 2806.1423 EPtot = -14734.9684 BOND = 28.7069 ANGLE = 190.0311 DIHED = 83.2032 1-4 NB = 13.5666 1-4 EEL = -2439.6939 VDWAALS = 1852.2205 EELEC = -14463.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -11987.7256 EKtot = 2781.3701 EPtot = -14769.0957 BOND = 28.9949 ANGLE = 190.0331 DIHED = 86.0044 1-4 NB = 14.8117 1-4 EEL = -2442.8629 VDWAALS = 1849.6924 EELEC = -14495.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -11915.8906 EKtot = 2810.6145 EPtot = -14726.5051 BOND = 35.6763 ANGLE = 183.6784 DIHED = 83.7139 1-4 NB = 16.9612 1-4 EEL = -2454.9096 VDWAALS = 2045.9833 EELEC = -14637.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47000 TIME(PS) = 94.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -11876.9458 EKtot = 2803.4836 EPtot = -14680.4294 BOND = 29.6154 ANGLE = 187.3494 DIHED = 86.4592 1-4 NB = 14.1717 1-4 EEL = -2437.2949 VDWAALS = 1904.8831 EELEC = -14465.6134 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 296.91 PRESS = 0.0 Etot = -11987.0183 EKtot = 2754.1929 EPtot = -14741.2112 BOND = 23.7891 ANGLE = 184.6436 DIHED = 79.9556 1-4 NB = 14.3500 1-4 EEL = -2448.7538 VDWAALS = 2007.6139 EELEC = -14602.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49000 TIME(PS) = 98.000 TEMP(K) = 298.52 PRESS = 0.0 Etot = -11940.6126 EKtot = 2769.1155 EPtot = -14709.7281 BOND = 33.4573 ANGLE = 178.5974 DIHED = 77.5874 1-4 NB = 12.4827 1-4 EEL = -2445.5683 VDWAALS = 1955.6028 EELEC = -14521.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -11955.7632 EKtot = 2782.5562 EPtot = -14738.3194 BOND = 45.2558 ANGLE = 186.5891 DIHED = 78.5679 1-4 NB = 14.9609 1-4 EEL = -2450.0670 VDWAALS = 1969.4765 EELEC = -14583.1026 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51000 TIME(PS) = 102.000 TEMP(K) = 297.20 PRESS = 0.0 Etot = -11973.6479 EKtot = 2756.9194 EPtot = -14730.5673 BOND = 26.7549 ANGLE = 190.9748 DIHED = 74.7760 1-4 NB = 10.7482 1-4 EEL = -2430.1262 VDWAALS = 1902.4261 EELEC = -14506.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52000 TIME(PS) = 104.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -11934.9096 EKtot = 2800.1699 EPtot = -14735.0796 BOND = 35.1827 ANGLE = 185.2186 DIHED = 79.1955 1-4 NB = 11.5615 1-4 EEL = -2443.8029 VDWAALS = 2092.7014 EELEC = -14695.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53000 TIME(PS) = 106.000 TEMP(K) = 298.21 PRESS = 0.0 Etot = -11964.3270 EKtot = 2766.2300 EPtot = -14730.5570 BOND = 29.6020 ANGLE = 188.9230 DIHED = 80.0161 1-4 NB = 10.4655 1-4 EEL = -2424.0138 VDWAALS = 1974.8413 EELEC = -14590.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54000 TIME(PS) = 108.000 TEMP(K) = 293.53 PRESS = 0.0 Etot = -12111.2996 EKtot = 2722.8308 EPtot = -14834.1305 BOND = 27.4560 ANGLE = 182.7107 DIHED = 75.6788 1-4 NB = 10.9121 1-4 EEL = -2435.6086 VDWAALS = 1895.3284 EELEC = -14590.6079 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -11933.5577 EKtot = 2804.8093 EPtot = -14738.3670 BOND = 30.4165 ANGLE = 181.9804 DIHED = 79.8708 1-4 NB = 13.5222 1-4 EEL = -2433.2301 VDWAALS = 1908.4166 EELEC = -14519.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56000 TIME(PS) = 112.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -11852.1395 EKtot = 2797.0464 EPtot = -14649.1858 BOND = 33.4928 ANGLE = 183.9146 DIHED = 82.9628 1-4 NB = 14.7715 1-4 EEL = -2443.8888 VDWAALS = 2015.2255 EELEC = -14535.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57000 TIME(PS) = 114.000 TEMP(K) = 293.58 PRESS = 0.0 Etot = -11891.7426 EKtot = 2723.3374 EPtot = -14615.0800 BOND = 36.4167 ANGLE = 190.7964 DIHED = 82.5610 1-4 NB = 16.4801 1-4 EEL = -2450.0189 VDWAALS = 2007.6552 EELEC = -14498.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58000 TIME(PS) = 116.000 TEMP(K) = 298.72 PRESS = 0.0 Etot = -11907.6622 EKtot = 2770.9631 EPtot = -14678.6254 BOND = 26.7415 ANGLE = 185.2547 DIHED = 76.0000 1-4 NB = 11.3939 1-4 EEL = -2429.2199 VDWAALS = 1919.3554 EELEC = -14468.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59000 TIME(PS) = 118.000 TEMP(K) = 291.57 PRESS = 0.0 Etot = -11989.2927 EKtot = 2704.6555 EPtot = -14693.9482 BOND = 31.8975 ANGLE = 189.3681 DIHED = 82.2871 1-4 NB = 12.5606 1-4 EEL = -2445.1352 VDWAALS = 2056.1405 EELEC = -14621.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 293.44 PRESS = 0.0 Etot = -12096.4691 EKtot = 2722.0291 EPtot = -14818.4982 BOND = 22.7324 ANGLE = 190.6250 DIHED = 76.7175 1-4 NB = 13.8353 1-4 EEL = -2441.2247 VDWAALS = 1989.1270 EELEC = -14670.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61000 TIME(PS) = 122.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -11920.8826 EKtot = 2794.2759 EPtot = -14715.1584 BOND = 35.7005 ANGLE = 188.6539 DIHED = 82.3500 1-4 NB = 13.4800 1-4 EEL = -2446.7465 VDWAALS = 1977.4651 EELEC = -14566.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62000 TIME(PS) = 124.000 TEMP(K) = 297.53 PRESS = 0.0 Etot = -11994.1788 EKtot = 2759.9912 EPtot = -14754.1700 BOND = 29.4468 ANGLE = 184.0581 DIHED = 79.0336 1-4 NB = 12.8297 1-4 EEL = -2444.8734 VDWAALS = 1961.7440 EELEC = -14576.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63000 TIME(PS) = 126.000 TEMP(K) = 296.71 PRESS = 0.0 Etot = -11940.4087 EKtot = 2752.3713 EPtot = -14692.7801 BOND = 33.2220 ANGLE = 199.5350 DIHED = 78.0951 1-4 NB = 16.1578 1-4 EEL = -2450.8605 VDWAALS = 1917.3095 EELEC = -14486.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64000 TIME(PS) = 128.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -11925.8834 EKtot = 2780.6563 EPtot = -14706.5396 BOND = 26.3084 ANGLE = 172.3000 DIHED = 81.4179 1-4 NB = 11.7078 1-4 EEL = -2442.9507 VDWAALS = 1912.2165 EELEC = -14467.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 296.09 PRESS = 0.0 Etot = -11907.4913 EKtot = 2746.6318 EPtot = -14654.1231 BOND = 34.1355 ANGLE = 192.2957 DIHED = 85.5559 1-4 NB = 14.8959 1-4 EEL = -2451.2294 VDWAALS = 1929.1816 EELEC = -14458.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -11789.7210 EKtot = 2812.7075 EPtot = -14602.4285 BOND = 31.1517 ANGLE = 183.5791 DIHED = 89.8417 1-4 NB = 14.0799 1-4 EEL = -2453.7037 VDWAALS = 1983.6247 EELEC = -14451.0020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67000 TIME(PS) = 134.000 TEMP(K) = 299.74 PRESS = 0.0 Etot = -11770.1746 EKtot = 2780.4712 EPtot = -14550.6458 BOND = 31.3202 ANGLE = 184.7378 DIHED = 80.6117 1-4 NB = 14.4396 1-4 EEL = -2448.3658 VDWAALS = 2008.7700 EELEC = -14422.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68000 TIME(PS) = 136.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -11820.0550 EKtot = 2818.8979 EPtot = -14638.9530 BOND = 35.6618 ANGLE = 192.5700 DIHED = 82.1493 1-4 NB = 15.2332 1-4 EEL = -2460.7733 VDWAALS = 2120.5185 EELEC = -14624.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69000 TIME(PS) = 138.000 TEMP(K) = 298.44 PRESS = 0.0 Etot = -11899.1128 EKtot = 2768.3860 EPtot = -14667.4988 BOND = 30.8437 ANGLE = 185.2064 DIHED = 78.2552 1-4 NB = 13.8177 1-4 EEL = -2447.2503 VDWAALS = 1953.5606 EELEC = -14481.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 294.78 PRESS = 0.0 Etot = -11862.6762 EKtot = 2734.4702 EPtot = -14597.1464 BOND = 29.2078 ANGLE = 182.3173 DIHED = 79.0965 1-4 NB = 13.4767 1-4 EEL = -2458.6961 VDWAALS = 1981.8007 EELEC = -14424.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71000 TIME(PS) = 142.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -11776.6335 EKtot = 2791.5022 EPtot = -14568.1357 BOND = 26.7418 ANGLE = 187.8317 DIHED = 78.9172 1-4 NB = 11.9697 1-4 EEL = -2437.9702 VDWAALS = 2033.9165 EELEC = -14469.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72000 TIME(PS) = 144.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -11789.2550 EKtot = 2810.6621 EPtot = -14599.9171 BOND = 25.2573 ANGLE = 185.4615 DIHED = 79.0555 1-4 NB = 13.3671 1-4 EEL = -2441.8440 VDWAALS = 1929.1349 EELEC = -14390.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73000 TIME(PS) = 146.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -11908.5123 EKtot = 2801.0615 EPtot = -14709.5738 BOND = 33.6759 ANGLE = 176.5929 DIHED = 79.2024 1-4 NB = 14.7671 1-4 EEL = -2451.1136 VDWAALS = 2067.9379 EELEC = -14630.6363 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74000 TIME(PS) = 148.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -11913.5289 EKtot = 2816.6650 EPtot = -14730.1939 BOND = 34.8623 ANGLE = 192.0144 DIHED = 78.3767 1-4 NB = 14.8838 1-4 EEL = -2443.5179 VDWAALS = 2034.0301 EELEC = -14640.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -11879.8667 EKtot = 2786.3242 EPtot = -14666.1909 BOND = 34.4110 ANGLE = 195.6734 DIHED = 76.7559 1-4 NB = 14.0852 1-4 EEL = -2444.6005 VDWAALS = 1977.3488 EELEC = -14519.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76000 TIME(PS) = 152.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -11919.3037 EKtot = 2804.4319 EPtot = -14723.7356 BOND = 33.0759 ANGLE = 192.2331 DIHED = 81.7652 1-4 NB = 13.1567 1-4 EEL = -2446.9980 VDWAALS = 1839.9785 EELEC = -14436.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77000 TIME(PS) = 154.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -11987.4811 EKtot = 2819.3379 EPtot = -14806.8190 BOND = 33.9249 ANGLE = 189.7640 DIHED = 78.1936 1-4 NB = 14.5282 1-4 EEL = -2445.7208 VDWAALS = 1957.1734 EELEC = -14634.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78000 TIME(PS) = 156.000 TEMP(K) = 298.56 PRESS = 0.0 Etot = -12004.0577 EKtot = 2769.5120 EPtot = -14773.5697 BOND = 37.2431 ANGLE = 179.9342 DIHED = 80.7847 1-4 NB = 17.3366 1-4 EEL = -2449.9144 VDWAALS = 1954.9240 EELEC = -14593.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79000 TIME(PS) = 158.000 TEMP(K) = 298.49 PRESS = 0.0 Etot = -11996.8567 EKtot = 2768.8254 EPtot = -14765.6821 BOND = 36.6643 ANGLE = 178.8705 DIHED = 76.2143 1-4 NB = 13.1669 1-4 EEL = -2431.7280 VDWAALS = 2009.2192 EELEC = -14648.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -11952.1578 EKtot = 2781.1143 EPtot = -14733.2720 BOND = 31.8665 ANGLE = 184.7723 DIHED = 78.0963 1-4 NB = 13.8835 1-4 EEL = -2440.8082 VDWAALS = 2009.0191 EELEC = -14610.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81000 TIME(PS) = 162.000 TEMP(K) = 305.04 PRESS = 0.0 Etot = -11851.7181 EKtot = 2829.5774 EPtot = -14681.2955 BOND = 32.7864 ANGLE = 180.5783 DIHED = 74.7307 1-4 NB = 13.7585 1-4 EEL = -2437.1291 VDWAALS = 1905.1182 EELEC = -14451.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82000 TIME(PS) = 164.000 TEMP(K) = 293.50 PRESS = 0.0 Etot = -12053.7085 EKtot = 2722.6094 EPtot = -14776.3179 BOND = 28.7372 ANGLE = 180.7693 DIHED = 83.0569 1-4 NB = 13.1846 1-4 EEL = -2443.1954 VDWAALS = 1897.6256 EELEC = -14536.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83000 TIME(PS) = 166.000 TEMP(K) = 296.24 PRESS = 0.0 Etot = -12101.4627 EKtot = 2747.9590 EPtot = -14849.4217 BOND = 31.6680 ANGLE = 189.7885 DIHED = 82.8544 1-4 NB = 12.5985 1-4 EEL = -2440.6751 VDWAALS = 2101.5896 EELEC = -14827.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84000 TIME(PS) = 168.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -12026.5154 EKtot = 2775.5518 EPtot = -14802.0671 BOND = 34.2282 ANGLE = 187.1106 DIHED = 79.3444 1-4 NB = 13.5436 1-4 EEL = -2444.8758 VDWAALS = 2061.1934 EELEC = -14732.6115 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -12003.0897 EKtot = 2787.7229 EPtot = -14790.8126 BOND = 28.9662 ANGLE = 186.1504 DIHED = 76.9042 1-4 NB = 11.1354 1-4 EEL = -2433.4878 VDWAALS = 1968.4526 EELEC = -14628.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86000 TIME(PS) = 172.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -11986.7247 EKtot = 2784.4927 EPtot = -14771.2174 BOND = 26.9128 ANGLE = 182.2376 DIHED = 77.4471 1-4 NB = 12.6476 1-4 EEL = -2444.9285 VDWAALS = 1989.1570 EELEC = -14614.6909 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87000 TIME(PS) = 174.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -11900.4878 EKtot = 2806.7969 EPtot = -14707.2847 BOND = 35.4594 ANGLE = 188.1693 DIHED = 78.1735 1-4 NB = 16.8086 1-4 EEL = -2459.6924 VDWAALS = 1935.4669 EELEC = -14501.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88000 TIME(PS) = 176.000 TEMP(K) = 296.27 PRESS = 0.0 Etot = -11897.0763 EKtot = 2748.2383 EPtot = -14645.3146 BOND = 25.0087 ANGLE = 179.6975 DIHED = 86.9577 1-4 NB = 14.3594 1-4 EEL = -2446.4075 VDWAALS = 1973.0106 EELEC = -14477.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89000 TIME(PS) = 178.000 TEMP(K) = 299.03 PRESS = 0.0 Etot = -11865.4157 EKtot = 2773.9045 EPtot = -14639.3202 BOND = 27.8293 ANGLE = 186.9318 DIHED = 76.4438 1-4 NB = 12.2004 1-4 EEL = -2435.1314 VDWAALS = 1891.9695 EELEC = -14399.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -11906.4050 EKtot = 2775.4907 EPtot = -14681.8957 BOND = 28.6948 ANGLE = 195.4022 DIHED = 77.7455 1-4 NB = 14.6610 1-4 EEL = -2441.9094 VDWAALS = 1912.1542 EELEC = -14468.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91000 TIME(PS) = 182.000 TEMP(K) = 295.00 PRESS = 0.0 Etot = -11888.8262 EKtot = 2736.4683 EPtot = -14625.2945 BOND = 31.6652 ANGLE = 191.2511 DIHED = 75.1445 1-4 NB = 14.7217 1-4 EEL = -2442.1254 VDWAALS = 1942.1242 EELEC = -14438.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92000 TIME(PS) = 184.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -11886.4679 EKtot = 2795.3044 EPtot = -14681.7724 BOND = 28.0740 ANGLE = 186.5563 DIHED = 79.9510 1-4 NB = 14.2685 1-4 EEL = -2453.5570 VDWAALS = 1812.4705 EELEC = -14349.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93000 TIME(PS) = 186.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -11916.8380 EKtot = 2799.0051 EPtot = -14715.8432 BOND = 31.3491 ANGLE = 188.9355 DIHED = 76.4525 1-4 NB = 12.1563 1-4 EEL = -2449.5826 VDWAALS = 1907.0591 EELEC = -14482.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94000 TIME(PS) = 188.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -12048.1262 EKtot = 2812.6846 EPtot = -14860.8107 BOND = 31.3635 ANGLE = 175.9344 DIHED = 79.6876 1-4 NB = 14.7686 1-4 EEL = -2453.6006 VDWAALS = 1914.8829 EELEC = -14623.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 298.56 PRESS = 0.0 Etot = -12101.0985 EKtot = 2769.4653 EPtot = -14870.5638 BOND = 29.1425 ANGLE = 184.0426 DIHED = 76.8531 1-4 NB = 13.1596 1-4 EEL = -2437.9895 VDWAALS = 2003.0110 EELEC = -14738.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96000 TIME(PS) = 192.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -11927.5664 EKtot = 2761.5227 EPtot = -14689.0891 BOND = 32.0722 ANGLE = 183.0063 DIHED = 93.5113 1-4 NB = 15.5376 1-4 EEL = -2443.7842 VDWAALS = 1965.2440 EELEC = -14534.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97000 TIME(PS) = 194.000 TEMP(K) = 298.97 PRESS = 0.0 Etot = -11884.2683 EKtot = 2773.2700 EPtot = -14657.5383 BOND = 31.9279 ANGLE = 181.6882 DIHED = 80.5319 1-4 NB = 14.6343 1-4 EEL = -2448.6070 VDWAALS = 1922.3602 EELEC = -14440.0740 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98000 TIME(PS) = 196.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -11832.9211 EKtot = 2782.8767 EPtot = -14615.7978 BOND = 28.1557 ANGLE = 188.0411 DIHED = 80.5362 1-4 NB = 13.4993 1-4 EEL = -2446.7908 VDWAALS = 1833.1200 EELEC = -14312.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99000 TIME(PS) = 198.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -11881.6285 EKtot = 2802.6445 EPtot = -14684.2731 BOND = 31.2491 ANGLE = 198.6211 DIHED = 77.4631 1-4 NB = 13.9813 1-4 EEL = -2453.6718 VDWAALS = 2019.9977 EELEC = -14571.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -11916.0912 EKtot = 2815.0747 EPtot = -14731.1659 BOND = 28.7276 ANGLE = 177.1668 DIHED = 76.5710 1-4 NB = 12.8992 1-4 EEL = -2441.3890 VDWAALS = 1951.2788 EELEC = -14536.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101000 TIME(PS) = 202.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -11874.9207 EKtot = 2811.7788 EPtot = -14686.6995 BOND = 30.1488 ANGLE = 184.7743 DIHED = 86.5087 1-4 NB = 14.3830 1-4 EEL = -2444.0545 VDWAALS = 2012.8429 EELEC = -14571.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102000 TIME(PS) = 204.000 TEMP(K) = 297.83 PRESS = 0.0 Etot = -11926.3008 EKtot = 2762.7231 EPtot = -14689.0240 BOND = 27.5969 ANGLE = 182.3848 DIHED = 77.6584 1-4 NB = 12.8812 1-4 EEL = -2435.7469 VDWAALS = 1879.0379 EELEC = -14432.8362 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103000 TIME(PS) = 206.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -12017.4791 EKtot = 2761.5684 EPtot = -14779.0474 BOND = 33.0154 ANGLE = 185.6992 DIHED = 80.9912 1-4 NB = 11.8582 1-4 EEL = -2414.4404 VDWAALS = 1989.1846 EELEC = -14665.3556 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104000 TIME(PS) = 208.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -12001.8330 EKtot = 2799.8799 EPtot = -14801.7129 BOND = 30.6532 ANGLE = 189.9813 DIHED = 79.8051 1-4 NB = 15.3205 1-4 EEL = -2454.7394 VDWAALS = 1980.4523 EELEC = -14643.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -12001.8218 EKtot = 2786.8022 EPtot = -14788.6240 BOND = 31.5694 ANGLE = 185.0903 DIHED = 75.6342 1-4 NB = 15.1960 1-4 EEL = -2447.0982 VDWAALS = 1948.7221 EELEC = -14597.7378 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106000 TIME(PS) = 212.000 TEMP(K) = 297.85 PRESS = 0.0 Etot = -11902.2797 EKtot = 2762.9648 EPtot = -14665.2446 BOND = 31.5842 ANGLE = 198.7837 DIHED = 78.0366 1-4 NB = 13.6341 1-4 EEL = -2432.1067 VDWAALS = 1879.3851 EELEC = -14434.5616 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107000 TIME(PS) = 214.000 TEMP(K) = 296.03 PRESS = 0.0 Etot = -11887.5174 EKtot = 2745.9963 EPtot = -14633.5137 BOND = 36.7260 ANGLE = 186.6439 DIHED = 79.4605 1-4 NB = 13.4901 1-4 EEL = -2439.4694 VDWAALS = 1891.4710 EELEC = -14401.8358 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 108000 TIME(PS) = 216.000 TEMP(K) = 298.36 PRESS = 0.0 Etot = -12002.1873 EKtot = 2767.6641 EPtot = -14769.8514 BOND = 32.7711 ANGLE = 182.6527 DIHED = 81.6870 1-4 NB = 13.6663 1-4 EEL = -2448.4438 VDWAALS = 2011.9425 EELEC = -14644.1271 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 109000 TIME(PS) = 218.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -11944.8325 EKtot = 2818.4761 EPtot = -14763.3085 BOND = 26.5993 ANGLE = 188.8861 DIHED = 78.5553 1-4 NB = 13.1385 1-4 EEL = -2440.9168 VDWAALS = 1913.0617 EELEC = -14542.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 296.86 PRESS = 0.0 Etot = -11946.9687 EKtot = 2753.7207 EPtot = -14700.6894 BOND = 29.3844 ANGLE = 189.2742 DIHED = 76.4638 1-4 NB = 13.4825 1-4 EEL = -2449.5129 VDWAALS = 1984.9426 EELEC = -14544.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 111000 TIME(PS) = 222.000 TEMP(K) = 299.02 PRESS = 0.0 Etot = -11995.3351 EKtot = 2773.7485 EPtot = -14769.0837 BOND = 32.0065 ANGLE = 188.1628 DIHED = 79.8378 1-4 NB = 14.6609 1-4 EEL = -2452.3338 VDWAALS = 1990.2503 EELEC = -14621.6682 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 112000 TIME(PS) = 224.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -11841.0967 EKtot = 2807.3120 EPtot = -14648.4087 BOND = 35.1384 ANGLE = 183.1197 DIHED = 74.9935 1-4 NB = 12.0680 1-4 EEL = -2433.5788 VDWAALS = 1896.8710 EELEC = -14417.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 113000 TIME(PS) = 226.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -11842.4938 EKtot = 2785.9353 EPtot = -14628.4291 BOND = 33.7063 ANGLE = 188.9869 DIHED = 78.7275 1-4 NB = 18.2109 1-4 EEL = -2452.1441 VDWAALS = 1937.0044 EELEC = -14432.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 114000 TIME(PS) = 228.000 TEMP(K) = 297.12 PRESS = 0.0 Etot = -11895.2498 EKtot = 2756.1621 EPtot = -14651.4119 BOND = 32.6666 ANGLE = 187.4457 DIHED = 79.7183 1-4 NB = 12.7721 1-4 EEL = -2447.1834 VDWAALS = 1992.7756 EELEC = -14509.6068 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -11919.7243 EKtot = 2798.9016 EPtot = -14718.6259 BOND = 25.8619 ANGLE = 186.4099 DIHED = 83.8404 1-4 NB = 13.1937 1-4 EEL = -2452.2690 VDWAALS = 2049.1369 EELEC = -14624.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 116000 TIME(PS) = 232.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -11907.0104 EKtot = 2798.8599 EPtot = -14705.8702 BOND = 35.1039 ANGLE = 181.9417 DIHED = 75.7608 1-4 NB = 13.2685 1-4 EEL = -2440.1481 VDWAALS = 1944.1392 EELEC = -14515.9363 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 117000 TIME(PS) = 234.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -11908.2136 EKtot = 2817.2969 EPtot = -14725.5105 BOND = 30.3672 ANGLE = 185.2084 DIHED = 78.3732 1-4 NB = 12.7133 1-4 EEL = -2443.2735 VDWAALS = 1999.8244 EELEC = -14588.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 118000 TIME(PS) = 236.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -12011.8089 EKtot = 2794.6619 EPtot = -14806.4708 BOND = 26.6265 ANGLE = 185.8734 DIHED = 77.0937 1-4 NB = 14.6698 1-4 EEL = -2455.7040 VDWAALS = 2039.4409 EELEC = -14694.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 119000 TIME(PS) = 238.000 TEMP(K) = 298.33 PRESS = 0.0 Etot = -11926.5702 EKtot = 2767.3323 EPtot = -14693.9025 BOND = 26.1281 ANGLE = 193.2385 DIHED = 83.0637 1-4 NB = 14.2509 1-4 EEL = -2443.6072 VDWAALS = 1840.6202 EELEC = -14407.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 296.97 PRESS = 0.0 Etot = -11998.1076 EKtot = 2754.7932 EPtot = -14752.9008 BOND = 30.6502 ANGLE = 189.7577 DIHED = 83.2999 1-4 NB = 15.7389 1-4 EEL = -2456.8303 VDWAALS = 1987.9058 EELEC = -14603.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 121000 TIME(PS) = 242.000 TEMP(K) = 296.05 PRESS = 0.0 Etot = -11972.0822 EKtot = 2746.1887 EPtot = -14718.2709 BOND = 27.9724 ANGLE = 182.2148 DIHED = 85.2330 1-4 NB = 14.4219 1-4 EEL = -2444.7218 VDWAALS = 1988.3625 EELEC = -14571.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 122000 TIME(PS) = 244.000 TEMP(K) = 295.82 PRESS = 0.0 Etot = -11917.1987 EKtot = 2744.0596 EPtot = -14661.2582 BOND = 27.5463 ANGLE = 185.9650 DIHED = 72.0277 1-4 NB = 12.2160 1-4 EEL = -2443.7113 VDWAALS = 2028.0192 EELEC = -14543.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 123000 TIME(PS) = 246.000 TEMP(K) = 298.91 PRESS = 0.0 Etot = -11930.1687 EKtot = 2772.7585 EPtot = -14702.9273 BOND = 32.5817 ANGLE = 178.3488 DIHED = 75.6166 1-4 NB = 15.8215 1-4 EEL = -2447.0719 VDWAALS = 1988.5629 EELEC = -14546.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 124000 TIME(PS) = 248.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -11767.2340 EKtot = 2812.9995 EPtot = -14580.2335 BOND = 31.6292 ANGLE = 195.5873 DIHED = 71.4715 1-4 NB = 11.8919 1-4 EEL = -2430.8569 VDWAALS = 1956.4306 EELEC = -14416.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 304.46 PRESS = 0.0 Etot = -11892.2041 EKtot = 2824.2637 EPtot = -14716.4677 BOND = 29.7967 ANGLE = 169.6991 DIHED = 72.9486 1-4 NB = 11.8177 1-4 EEL = -2428.7212 VDWAALS = 1965.3559 EELEC = -14537.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 126000 TIME(PS) = 252.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -11970.2951 EKtot = 2823.5195 EPtot = -14793.8146 BOND = 35.6704 ANGLE = 185.1027 DIHED = 81.4630 1-4 NB = 14.1174 1-4 EEL = -2445.1062 VDWAALS = 1971.1237 EELEC = -14636.1855 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 127000 TIME(PS) = 254.000 TEMP(K) = 298.98 PRESS = 0.0 Etot = -11940.3358 EKtot = 2773.4070 EPtot = -14713.7428 BOND = 34.6152 ANGLE = 182.1612 DIHED = 76.1182 1-4 NB = 14.2889 1-4 EEL = -2452.1688 VDWAALS = 2054.4347 EELEC = -14623.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 128000 TIME(PS) = 256.000 TEMP(K) = 305.72 PRESS = 0.0 Etot = -11832.1203 EKtot = 2835.9084 EPtot = -14668.0287 BOND = 37.6944 ANGLE = 200.1083 DIHED = 79.7911 1-4 NB = 12.1919 1-4 EEL = -2441.1451 VDWAALS = 1923.5284 EELEC = -14480.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 129000 TIME(PS) = 258.000 TEMP(K) = 298.40 PRESS = 0.0 Etot = -11920.2015 EKtot = 2768.0088 EPtot = -14688.2103 BOND = 36.4832 ANGLE = 188.4230 DIHED = 78.5529 1-4 NB = 12.3145 1-4 EEL = -2430.8498 VDWAALS = 2074.1285 EELEC = -14647.2626 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -11941.5651 EKtot = 2787.7483 EPtot = -14729.3133 BOND = 27.2185 ANGLE = 179.1734 DIHED = 78.6278 1-4 NB = 10.6818 1-4 EEL = -2432.5055 VDWAALS = 2033.4045 EELEC = -14625.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 131000 TIME(PS) = 262.000 TEMP(K) = 292.46 PRESS = 0.0 Etot = -11968.3602 EKtot = 2712.9380 EPtot = -14681.2982 BOND = 27.8930 ANGLE = 191.5634 DIHED = 73.8832 1-4 NB = 10.9803 1-4 EEL = -2434.6889 VDWAALS = 1959.7891 EELEC = -14510.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 132000 TIME(PS) = 264.000 TEMP(K) = 299.15 PRESS = 0.0 Etot = -12003.0892 EKtot = 2775.0115 EPtot = -14778.1007 BOND = 29.9049 ANGLE = 182.4696 DIHED = 75.7606 1-4 NB = 13.9243 1-4 EEL = -2436.4433 VDWAALS = 2053.0143 EELEC = -14696.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 133000 TIME(PS) = 266.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -11925.4111 EKtot = 2811.3616 EPtot = -14736.7726 BOND = 23.9297 ANGLE = 181.3682 DIHED = 81.2871 1-4 NB = 14.0500 1-4 EEL = -2449.0681 VDWAALS = 1934.5912 EELEC = -14522.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 134000 TIME(PS) = 268.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -11928.9742 EKtot = 2793.9395 EPtot = -14722.9137 BOND = 36.8171 ANGLE = 182.8482 DIHED = 74.8356 1-4 NB = 14.2181 1-4 EEL = -2439.2524 VDWAALS = 2033.8589 EELEC = -14626.2391 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 294.43 PRESS = 0.0 Etot = -11932.2120 EKtot = 2731.1724 EPtot = -14663.3843 BOND = 23.5184 ANGLE = 196.0511 DIHED = 76.6199 1-4 NB = 10.6091 1-4 EEL = -2437.8802 VDWAALS = 1866.4522 EELEC = -14398.7549 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 136000 TIME(PS) = 272.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -11928.2501 EKtot = 2805.6794 EPtot = -14733.9295 BOND = 28.5032 ANGLE = 177.2804 DIHED = 79.7869 1-4 NB = 11.1932 1-4 EEL = -2435.6493 VDWAALS = 1977.8702 EELEC = -14572.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 137000 TIME(PS) = 274.000 TEMP(K) = 299.61 PRESS = 0.0 Etot = -12014.4086 EKtot = 2779.2488 EPtot = -14793.6574 BOND = 25.7271 ANGLE = 194.1310 DIHED = 75.0403 1-4 NB = 11.0961 1-4 EEL = -2432.8963 VDWAALS = 1992.8792 EELEC = -14659.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 138000 TIME(PS) = 276.000 TEMP(K) = 292.96 PRESS = 0.0 Etot = -12028.7027 EKtot = 2717.5879 EPtot = -14746.2906 BOND = 26.5111 ANGLE = 189.1548 DIHED = 85.3519 1-4 NB = 12.9272 1-4 EEL = -2440.6889 VDWAALS = 1929.9492 EELEC = -14549.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 139000 TIME(PS) = 278.000 TEMP(K) = 297.33 PRESS = 0.0 Etot = -11957.6378 EKtot = 2758.0654 EPtot = -14715.7032 BOND = 32.8811 ANGLE = 175.7565 DIHED = 77.3791 1-4 NB = 14.4841 1-4 EEL = -2446.7604 VDWAALS = 2083.5984 EELEC = -14653.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 304.67 PRESS = 0.0 Etot = -11869.6683 EKtot = 2826.1907 EPtot = -14695.8590 BOND = 33.1371 ANGLE = 187.7399 DIHED = 80.2793 1-4 NB = 14.2518 1-4 EEL = -2447.1236 VDWAALS = 1970.8001 EELEC = -14534.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 141000 TIME(PS) = 282.000 TEMP(K) = 298.64 PRESS = 0.0 Etot = -11865.8108 EKtot = 2770.2361 EPtot = -14636.0469 BOND = 29.9257 ANGLE = 189.0092 DIHED = 75.9327 1-4 NB = 13.2479 1-4 EEL = -2438.1801 VDWAALS = 1984.0457 EELEC = -14490.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 142000 TIME(PS) = 284.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -11912.0880 EKtot = 2810.0347 EPtot = -14722.1227 BOND = 37.3582 ANGLE = 179.6926 DIHED = 76.9039 1-4 NB = 11.2625 1-4 EEL = -2428.7794 VDWAALS = 1905.3835 EELEC = -14503.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 143000 TIME(PS) = 286.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -11921.7779 EKtot = 2787.2014 EPtot = -14708.9793 BOND = 33.7697 ANGLE = 194.2476 DIHED = 80.0366 1-4 NB = 13.7722 1-4 EEL = -2447.4735 VDWAALS = 1996.1598 EELEC = -14579.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 144000 TIME(PS) = 288.000 TEMP(K) = 297.47 PRESS = 0.0 Etot = -11998.7125 EKtot = 2759.4390 EPtot = -14758.1514 BOND = 26.6260 ANGLE = 174.3795 DIHED = 82.7795 1-4 NB = 13.0329 1-4 EEL = -2449.1067 VDWAALS = 1929.4629 EELEC = -14535.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -11909.3608 EKtot = 2790.0571 EPtot = -14699.4179 BOND = 30.2762 ANGLE = 191.0644 DIHED = 77.7425 1-4 NB = 13.5051 1-4 EEL = -2441.1865 VDWAALS = 1992.6253 EELEC = -14563.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 146000 TIME(PS) = 292.000 TEMP(K) = 306.06 PRESS = 0.0 Etot = -11855.9296 EKtot = 2839.0820 EPtot = -14695.0116 BOND = 29.2001 ANGLE = 176.3095 DIHED = 89.2636 1-4 NB = 15.3253 1-4 EEL = -2450.7475 VDWAALS = 1908.7891 EELEC = -14463.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 147000 TIME(PS) = 294.000 TEMP(K) = 306.60 PRESS = 0.0 Etot = -11844.5131 EKtot = 2844.0505 EPtot = -14688.5636 BOND = 31.4059 ANGLE = 194.1459 DIHED = 80.3566 1-4 NB = 13.1900 1-4 EEL = -2450.1880 VDWAALS = 1985.4433 EELEC = -14542.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 148000 TIME(PS) = 296.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -11900.2858 EKtot = 2795.4705 EPtot = -14695.7562 BOND = 30.7496 ANGLE = 184.7007 DIHED = 80.9511 1-4 NB = 11.3822 1-4 EEL = -2439.3626 VDWAALS = 2038.9110 EELEC = -14603.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 149000 TIME(PS) = 298.000 TEMP(K) = 298.36 PRESS = 0.0 Etot = -11945.2817 EKtot = 2767.6611 EPtot = -14712.9429 BOND = 27.7046 ANGLE = 180.8019 DIHED = 75.3059 1-4 NB = 13.1626 1-4 EEL = -2449.0067 VDWAALS = 2014.6757 EELEC = -14575.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -11836.9059 EKtot = 2797.4956 EPtot = -14634.4015 BOND = 36.9833 ANGLE = 186.5201 DIHED = 83.3020 1-4 NB = 14.0818 1-4 EEL = -2444.3049 VDWAALS = 1941.2466 EELEC = -14452.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 151000 TIME(PS) = 302.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -11913.2532 EKtot = 2798.0408 EPtot = -14711.2940 BOND = 33.8894 ANGLE = 191.3254 DIHED = 72.3241 1-4 NB = 14.1368 1-4 EEL = -2443.4176 VDWAALS = 1992.2259 EELEC = -14571.7778 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 152000 TIME(PS) = 304.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -11842.8760 EKtot = 2801.9988 EPtot = -14644.8748 BOND = 30.5907 ANGLE = 191.1609 DIHED = 78.0942 1-4 NB = 14.4082 1-4 EEL = -2444.8593 VDWAALS = 1994.5788 EELEC = -14508.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 153000 TIME(PS) = 306.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -11860.7208 EKtot = 2794.0234 EPtot = -14654.7443 BOND = 28.7415 ANGLE = 183.0993 DIHED = 80.3630 1-4 NB = 12.6546 1-4 EEL = -2431.4216 VDWAALS = 1937.8669 EELEC = -14466.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 154000 TIME(PS) = 308.000 TEMP(K) = 297.33 PRESS = 0.0 Etot = -11869.8727 EKtot = 2758.1016 EPtot = -14627.9742 BOND = 31.2157 ANGLE = 186.0598 DIHED = 78.5003 1-4 NB = 10.7239 1-4 EEL = -2422.4548 VDWAALS = 2058.8201 EELEC = -14570.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 287.55 PRESS = 0.0 Etot = -12024.2237 EKtot = 2667.3826 EPtot = -14691.6063 BOND = 32.0301 ANGLE = 192.8199 DIHED = 80.2491 1-4 NB = 13.7355 1-4 EEL = -2458.2830 VDWAALS = 2035.3942 EELEC = -14587.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 156000 TIME(PS) = 312.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -11993.7991 EKtot = 2797.6943 EPtot = -14791.4934 BOND = 37.4380 ANGLE = 179.2619 DIHED = 77.8286 1-4 NB = 15.8964 1-4 EEL = -2455.4847 VDWAALS = 1962.3872 EELEC = -14608.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 157000 TIME(PS) = 314.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -11893.6744 EKtot = 2802.1885 EPtot = -14695.8628 BOND = 28.4271 ANGLE = 188.3519 DIHED = 82.7064 1-4 NB = 14.6690 1-4 EEL = -2437.2373 VDWAALS = 1995.1608 EELEC = -14567.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 158000 TIME(PS) = 316.000 TEMP(K) = 296.59 PRESS = 0.0 Etot = -11984.6466 EKtot = 2751.1909 EPtot = -14735.8376 BOND = 22.5234 ANGLE = 187.7795 DIHED = 74.1567 1-4 NB = 12.9190 1-4 EEL = -2437.9641 VDWAALS = 2007.2431 EELEC = -14602.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 159000 TIME(PS) = 318.000 TEMP(K) = 297.37 PRESS = 0.0 Etot = -11873.0879 EKtot = 2758.5010 EPtot = -14631.5889 BOND = 31.4822 ANGLE = 184.7663 DIHED = 80.6440 1-4 NB = 13.8119 1-4 EEL = -2451.3536 VDWAALS = 1906.7090 EELEC = -14397.6487 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 295.16 PRESS = 0.0 Etot = -11990.4226 EKtot = 2737.9487 EPtot = -14728.3713 BOND = 32.2394 ANGLE = 179.6060 DIHED = 79.0627 1-4 NB = 12.9835 1-4 EEL = -2443.0333 VDWAALS = 2039.3586 EELEC = -14628.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 161000 TIME(PS) = 322.000 TEMP(K) = 294.97 PRESS = 0.0 Etot = -11906.4811 EKtot = 2736.1787 EPtot = -14642.6598 BOND = 24.8193 ANGLE = 188.0560 DIHED = 80.0825 1-4 NB = 14.2747 1-4 EEL = -2449.5833 VDWAALS = 1913.8769 EELEC = -14414.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 162000 TIME(PS) = 324.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -11854.0096 EKtot = 2780.1997 EPtot = -14634.2093 BOND = 39.5953 ANGLE = 181.1261 DIHED = 76.6439 1-4 NB = 13.5006 1-4 EEL = -2440.6810 VDWAALS = 1884.9658 EELEC = -14389.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 163000 TIME(PS) = 326.000 TEMP(K) = 291.08 PRESS = 0.0 Etot = -11947.6596 EKtot = 2700.0806 EPtot = -14647.7401 BOND = 27.1644 ANGLE = 178.0939 DIHED = 76.9552 1-4 NB = 11.7655 1-4 EEL = -2435.8584 VDWAALS = 2013.0412 EELEC = -14518.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 164000 TIME(PS) = 328.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -11889.7140 EKtot = 2818.4998 EPtot = -14708.2138 BOND = 24.2108 ANGLE = 186.6946 DIHED = 75.3019 1-4 NB = 12.4067 1-4 EEL = -2438.7447 VDWAALS = 1956.2813 EELEC = -14524.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -11759.4643 EKtot = 2820.2869 EPtot = -14579.7512 BOND = 31.2365 ANGLE = 181.4880 DIHED = 79.1330 1-4 NB = 12.9943 1-4 EEL = -2446.9160 VDWAALS = 1889.3660 EELEC = -14327.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 166000 TIME(PS) = 332.000 TEMP(K) = 308.26 PRESS = 0.0 Etot = -11694.4073 EKtot = 2859.4644 EPtot = -14553.8716 BOND = 38.9667 ANGLE = 199.1616 DIHED = 73.7051 1-4 NB = 14.8564 1-4 EEL = -2446.3548 VDWAALS = 1960.7778 EELEC = -14394.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 167000 TIME(PS) = 334.000 TEMP(K) = 305.19 PRESS = 0.0 Etot = -11861.2671 EKtot = 2831.0474 EPtot = -14692.3145 BOND = 22.3878 ANGLE = 181.0116 DIHED = 79.3929 1-4 NB = 11.4991 1-4 EEL = -2441.2234 VDWAALS = 1894.6038 EELEC = -14439.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 168000 TIME(PS) = 336.000 TEMP(K) = 297.77 PRESS = 0.0 Etot = -11772.9498 EKtot = 2762.1738 EPtot = -14535.1237 BOND = 27.2400 ANGLE = 183.8155 DIHED = 72.4888 1-4 NB = 11.8567 1-4 EEL = -2434.3515 VDWAALS = 1935.1704 EELEC = -14331.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 169000 TIME(PS) = 338.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -11874.0565 EKtot = 2780.9324 EPtot = -14654.9889 BOND = 29.1491 ANGLE = 189.3063 DIHED = 81.9107 1-4 NB = 11.3828 1-4 EEL = -2437.7802 VDWAALS = 1965.2009 EELEC = -14494.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -11896.2271 EKtot = 2795.5605 EPtot = -14691.7877 BOND = 30.8873 ANGLE = 188.2422 DIHED = 75.9610 1-4 NB = 12.2651 1-4 EEL = -2440.3705 VDWAALS = 1947.2034 EELEC = -14505.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 171000 TIME(PS) = 342.000 TEMP(K) = 292.46 PRESS = 0.0 Etot = -12021.3669 EKtot = 2712.9363 EPtot = -14734.3032 BOND = 29.0394 ANGLE = 195.0789 DIHED = 81.2839 1-4 NB = 15.6076 1-4 EEL = -2442.0367 VDWAALS = 1985.9919 EELEC = -14599.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 172000 TIME(PS) = 344.000 TEMP(K) = 299.16 PRESS = 0.0 Etot = -12062.0824 EKtot = 2775.1033 EPtot = -14837.1857 BOND = 38.5495 ANGLE = 180.3384 DIHED = 76.9356 1-4 NB = 15.1549 1-4 EEL = -2447.9863 VDWAALS = 1909.5182 EELEC = -14609.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 173000 TIME(PS) = 346.000 TEMP(K) = 293.02 PRESS = 0.0 Etot = -11963.2139 EKtot = 2718.0879 EPtot = -14681.3018 BOND = 34.1887 ANGLE = 190.1264 DIHED = 76.4036 1-4 NB = 13.5189 1-4 EEL = -2447.4936 VDWAALS = 1912.0893 EELEC = -14460.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 174000 TIME(PS) = 348.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -11855.4131 EKtot = 2782.5166 EPtot = -14637.9298 BOND = 29.7003 ANGLE = 177.5477 DIHED = 82.4735 1-4 NB = 15.1308 1-4 EEL = -2441.5763 VDWAALS = 1944.3286 EELEC = -14445.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -11927.8530 EKtot = 2812.0117 EPtot = -14739.8647 BOND = 29.8450 ANGLE = 184.4965 DIHED = 76.4383 1-4 NB = 13.1602 1-4 EEL = -2448.4405 VDWAALS = 2036.0994 EELEC = -14631.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 176000 TIME(PS) = 352.000 TEMP(K) = 296.68 PRESS = 0.0 Etot = -11978.5401 EKtot = 2752.1074 EPtot = -14730.6475 BOND = 32.5042 ANGLE = 188.7774 DIHED = 77.0598 1-4 NB = 13.6087 1-4 EEL = -2446.8253 VDWAALS = 2054.8762 EELEC = -14650.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 177000 TIME(PS) = 354.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -11877.4862 EKtot = 2792.2544 EPtot = -14669.7406 BOND = 35.6699 ANGLE = 182.2955 DIHED = 85.8238 1-4 NB = 14.3044 1-4 EEL = -2457.2829 VDWAALS = 1945.6706 EELEC = -14476.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 178000 TIME(PS) = 356.000 TEMP(K) = 304.75 PRESS = 0.0 Etot = -11806.0076 EKtot = 2826.9370 EPtot = -14632.9446 BOND = 27.0839 ANGLE = 195.2710 DIHED = 80.0035 1-4 NB = 16.9515 1-4 EEL = -2464.5255 VDWAALS = 1950.9045 EELEC = -14438.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 179000 TIME(PS) = 358.000 TEMP(K) = 292.05 PRESS = 0.0 Etot = -12023.1173 EKtot = 2709.0771 EPtot = -14732.1944 BOND = 31.3338 ANGLE = 181.9740 DIHED = 76.4052 1-4 NB = 13.8941 1-4 EEL = -2435.0183 VDWAALS = 1939.9843 EELEC = -14540.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 306.64 PRESS = 0.0 Etot = -11887.6304 EKtot = 2844.4448 EPtot = -14732.0753 BOND = 31.8720 ANGLE = 183.5810 DIHED = 79.6715 1-4 NB = 13.8146 1-4 EEL = -2445.8878 VDWAALS = 1955.7977 EELEC = -14550.9242 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 181000 TIME(PS) = 362.000 TEMP(K) = 306.53 PRESS = 0.0 Etot = -11881.5365 EKtot = 2843.4434 EPtot = -14724.9798 BOND = 28.3846 ANGLE = 189.6440 DIHED = 77.9665 1-4 NB = 11.5289 1-4 EEL = -2443.1530 VDWAALS = 1897.5819 EELEC = -14486.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 182000 TIME(PS) = 364.000 TEMP(K) = 295.38 PRESS = 0.0 Etot = -11999.6665 EKtot = 2740.0493 EPtot = -14739.7158 BOND = 31.6446 ANGLE = 182.8306 DIHED = 79.4953 1-4 NB = 14.4242 1-4 EEL = -2449.0199 VDWAALS = 1941.5961 EELEC = -14540.6867 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 183000 TIME(PS) = 366.000 TEMP(K) = 297.56 PRESS = 0.0 Etot = -12039.5290 EKtot = 2760.2756 EPtot = -14799.8047 BOND = 24.9709 ANGLE = 185.0078 DIHED = 78.0811 1-4 NB = 14.5364 1-4 EEL = -2440.6936 VDWAALS = 2054.1211 EELEC = -14715.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 184000 TIME(PS) = 368.000 TEMP(K) = 310.16 PRESS = 0.0 Etot = -11830.6620 EKtot = 2877.1287 EPtot = -14707.7906 BOND = 18.3372 ANGLE = 178.7945 DIHED = 79.2637 1-4 NB = 11.4507 1-4 EEL = -2435.7276 VDWAALS = 1937.1183 EELEC = -14497.0274 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 295.54 PRESS = 0.0 Etot = -11973.3696 EKtot = 2741.5146 EPtot = -14714.8842 BOND = 31.6591 ANGLE = 191.3726 DIHED = 77.4988 1-4 NB = 12.4180 1-4 EEL = -2442.6559 VDWAALS = 1971.1856 EELEC = -14556.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 186000 TIME(PS) = 372.000 TEMP(K) = 299.51 PRESS = 0.0 Etot = -11872.4487 EKtot = 2778.3462 EPtot = -14650.7948 BOND = 34.1198 ANGLE = 183.3973 DIHED = 83.1188 1-4 NB = 16.2236 1-4 EEL = -2445.3657 VDWAALS = 1960.2556 EELEC = -14482.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 187000 TIME(PS) = 374.000 TEMP(K) = 296.99 PRESS = 0.0 Etot = -11978.2036 EKtot = 2754.9028 EPtot = -14733.1064 BOND = 23.2759 ANGLE = 186.9218 DIHED = 77.8942 1-4 NB = 14.4088 1-4 EEL = -2447.1512 VDWAALS = 1977.3132 EELEC = -14565.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 188000 TIME(PS) = 376.000 TEMP(K) = 297.74 PRESS = 0.0 Etot = -11916.1708 EKtot = 2761.9417 EPtot = -14678.1124 BOND = 34.4989 ANGLE = 186.8873 DIHED = 80.7040 1-4 NB = 14.6679 1-4 EEL = -2441.7505 VDWAALS = 1954.8021 EELEC = -14507.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 189000 TIME(PS) = 378.000 TEMP(K) = 309.37 PRESS = 0.0 Etot = -11833.2065 EKtot = 2869.7654 EPtot = -14702.9719 BOND = 36.0167 ANGLE = 186.4100 DIHED = 75.6085 1-4 NB = 14.0067 1-4 EEL = -2444.0923 VDWAALS = 2024.1580 EELEC = -14595.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 305.94 PRESS = 0.0 Etot = -11844.3498 EKtot = 2837.9690 EPtot = -14682.3188 BOND = 25.1367 ANGLE = 179.1322 DIHED = 77.4459 1-4 NB = 13.0688 1-4 EEL = -2444.5928 VDWAALS = 1827.6489 EELEC = -14360.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 191000 TIME(PS) = 382.000 TEMP(K) = 290.02 PRESS = 0.0 Etot = -11997.5337 EKtot = 2690.2671 EPtot = -14687.8008 BOND = 24.7900 ANGLE = 185.5294 DIHED = 76.5187 1-4 NB = 10.9561 1-4 EEL = -2429.0381 VDWAALS = 1997.8502 EELEC = -14554.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 192000 TIME(PS) = 384.000 TEMP(K) = 298.51 PRESS = 0.0 Etot = -11990.3452 EKtot = 2768.9985 EPtot = -14759.3438 BOND = 44.1173 ANGLE = 186.4711 DIHED = 81.5304 1-4 NB = 12.0524 1-4 EEL = -2435.8648 VDWAALS = 1856.7805 EELEC = -14504.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 193000 TIME(PS) = 386.000 TEMP(K) = 293.10 PRESS = 0.0 Etot = -11957.3322 EKtot = 2718.8560 EPtot = -14676.1882 BOND = 30.6670 ANGLE = 180.4235 DIHED = 76.6336 1-4 NB = 13.6543 1-4 EEL = -2447.2052 VDWAALS = 1905.4236 EELEC = -14435.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 194000 TIME(PS) = 388.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -11841.0498 EKtot = 2809.9106 EPtot = -14650.9605 BOND = 29.7087 ANGLE = 183.8529 DIHED = 80.6783 1-4 NB = 14.7574 1-4 EEL = -2451.8240 VDWAALS = 1818.3076 EELEC = -14326.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 310.94 PRESS = 0.0 Etot = -11770.2314 EKtot = 2884.2996 EPtot = -14654.5310 BOND = 35.6878 ANGLE = 188.1617 DIHED = 75.7553 1-4 NB = 15.0984 1-4 EEL = -2451.8230 VDWAALS = 1945.0577 EELEC = -14462.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 196000 TIME(PS) = 392.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -11869.3323 EKtot = 2829.8442 EPtot = -14699.1765 BOND = 30.2136 ANGLE = 197.9093 DIHED = 75.3757 1-4 NB = 12.3162 1-4 EEL = -2428.3842 VDWAALS = 1973.0271 EELEC = -14559.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 197000 TIME(PS) = 394.000 TEMP(K) = 294.22 PRESS = 0.0 Etot = -11989.6505 EKtot = 2729.2607 EPtot = -14718.9113 BOND = 30.3618 ANGLE = 179.9273 DIHED = 78.1832 1-4 NB = 13.1986 1-4 EEL = -2434.7538 VDWAALS = 1926.0599 EELEC = -14511.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 198000 TIME(PS) = 396.000 TEMP(K) = 292.63 PRESS = 0.0 Etot = -12006.4811 EKtot = 2714.4575 EPtot = -14720.9386 BOND = 29.1752 ANGLE = 178.2616 DIHED = 74.7672 1-4 NB = 13.0949 1-4 EEL = -2438.1775 VDWAALS = 1941.0024 EELEC = -14519.0624 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 199000 TIME(PS) = 398.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -11985.2885 EKtot = 2790.4128 EPtot = -14775.7013 BOND = 25.1561 ANGLE = 185.4014 DIHED = 79.4488 1-4 NB = 9.8498 1-4 EEL = -2435.7498 VDWAALS = 1999.0707 EELEC = -14638.8783 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 291.84 PRESS = 0.0 Etot = -12020.9054 EKtot = 2707.1724 EPtot = -14728.0778 BOND = 33.1580 ANGLE = 191.1078 DIHED = 79.4484 1-4 NB = 13.5084 1-4 EEL = -2446.8257 VDWAALS = 1992.2495 EELEC = -14590.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 201000 TIME(PS) = 402.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -12031.9862 EKtot = 2761.5410 EPtot = -14793.5272 BOND = 33.1269 ANGLE = 178.5266 DIHED = 84.2816 1-4 NB = 13.7095 1-4 EEL = -2453.0180 VDWAALS = 2051.0246 EELEC = -14701.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 202000 TIME(PS) = 404.000 TEMP(K) = 296.75 PRESS = 0.0 Etot = -11908.0173 EKtot = 2752.6880 EPtot = -14660.7053 BOND = 31.8290 ANGLE = 189.8542 DIHED = 77.5043 1-4 NB = 13.9788 1-4 EEL = -2447.6890 VDWAALS = 1914.3441 EELEC = -14440.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 203000 TIME(PS) = 406.000 TEMP(K) = 295.94 PRESS = 0.0 Etot = -11970.7040 EKtot = 2745.1941 EPtot = -14715.8981 BOND = 31.6280 ANGLE = 173.6090 DIHED = 83.1150 1-4 NB = 12.4913 1-4 EEL = -2441.4126 VDWAALS = 1989.6999 EELEC = -14565.0287 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 204000 TIME(PS) = 408.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -11903.8560 EKtot = 2782.0002 EPtot = -14685.8563 BOND = 38.3550 ANGLE = 192.3732 DIHED = 74.3660 1-4 NB = 10.8098 1-4 EEL = -2426.9137 VDWAALS = 1831.7248 EELEC = -14406.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -11955.3518 EKtot = 2801.5361 EPtot = -14756.8879 BOND = 30.1813 ANGLE = 194.0518 DIHED = 80.5589 1-4 NB = 16.2916 1-4 EEL = -2447.6931 VDWAALS = 1933.3436 EELEC = -14563.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 206000 TIME(PS) = 412.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -11936.0521 EKtot = 2787.7712 EPtot = -14723.8234 BOND = 29.0856 ANGLE = 185.1934 DIHED = 76.7683 1-4 NB = 12.7684 1-4 EEL = -2445.6454 VDWAALS = 1911.8098 EELEC = -14493.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 207000 TIME(PS) = 414.000 TEMP(K) = 298.35 PRESS = 0.0 Etot = -11908.7379 EKtot = 2767.5286 EPtot = -14676.2665 BOND = 33.2034 ANGLE = 181.4218 DIHED = 77.4185 1-4 NB = 15.3336 1-4 EEL = -2449.7364 VDWAALS = 1981.1670 EELEC = -14515.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 208000 TIME(PS) = 416.000 TEMP(K) = 295.63 PRESS = 0.0 Etot = -12044.3857 EKtot = 2742.3376 EPtot = -14786.7234 BOND = 31.0685 ANGLE = 187.2998 DIHED = 74.3993 1-4 NB = 16.7879 1-4 EEL = -2453.1167 VDWAALS = 1964.1490 EELEC = -14607.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 209000 TIME(PS) = 418.000 TEMP(K) = 297.63 PRESS = 0.0 Etot = -11989.7420 EKtot = 2760.8640 EPtot = -14750.6060 BOND = 30.8193 ANGLE = 184.0412 DIHED = 76.2683 1-4 NB = 15.4114 1-4 EEL = -2450.1004 VDWAALS = 1895.8209 EELEC = -14502.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 305.73 PRESS = 0.0 Etot = -11938.1320 EKtot = 2835.9980 EPtot = -14774.1300 BOND = 28.8944 ANGLE = 178.2896 DIHED = 77.6342 1-4 NB = 12.8166 1-4 EEL = -2444.2165 VDWAALS = 2003.9952 EELEC = -14631.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 211000 TIME(PS) = 422.000 TEMP(K) = 297.37 PRESS = 0.0 Etot = -11902.6220 EKtot = 2758.5085 EPtot = -14661.1305 BOND = 31.9587 ANGLE = 180.6112 DIHED = 76.3326 1-4 NB = 13.3482 1-4 EEL = -2435.7092 VDWAALS = 1919.2492 EELEC = -14446.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 212000 TIME(PS) = 424.000 TEMP(K) = 297.29 PRESS = 0.0 Etot = -11995.5603 EKtot = 2757.7632 EPtot = -14753.3235 BOND = 34.5674 ANGLE = 179.7310 DIHED = 76.0104 1-4 NB = 13.0939 1-4 EEL = -2434.0193 VDWAALS = 1894.9330 EELEC = -14517.6399 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 213000 TIME(PS) = 426.000 TEMP(K) = 296.31 PRESS = 0.0 Etot = -12036.8906 EKtot = 2748.6465 EPtot = -14785.5371 BOND = 28.9119 ANGLE = 177.3101 DIHED = 80.8501 1-4 NB = 12.7078 1-4 EEL = -2433.0989 VDWAALS = 2037.9953 EELEC = -14690.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 214000 TIME(PS) = 428.000 TEMP(K) = 297.69 PRESS = 0.0 Etot = -12001.8757 EKtot = 2761.4209 EPtot = -14763.2966 BOND = 34.5737 ANGLE = 175.6723 DIHED = 78.3975 1-4 NB = 13.3054 1-4 EEL = -2448.4570 VDWAALS = 1924.6949 EELEC = -14541.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 307.62 PRESS = 0.0 Etot = -11769.3856 EKtot = 2853.5288 EPtot = -14622.9144 BOND = 33.2076 ANGLE = 181.2466 DIHED = 79.3461 1-4 NB = 14.0265 1-4 EEL = -2434.3541 VDWAALS = 1949.7107 EELEC = -14446.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 216000 TIME(PS) = 432.000 TEMP(K) = 307.57 PRESS = 0.0 Etot = -11791.4135 EKtot = 2853.0789 EPtot = -14644.4924 BOND = 24.8407 ANGLE = 183.7304 DIHED = 75.2155 1-4 NB = 13.7237 1-4 EEL = -2443.3484 VDWAALS = 1986.6394 EELEC = -14485.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 217000 TIME(PS) = 434.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -11760.7022 EKtot = 2792.7429 EPtot = -14553.4452 BOND = 37.2453 ANGLE = 193.1837 DIHED = 80.5858 1-4 NB = 17.1915 1-4 EEL = -2447.3075 VDWAALS = 1901.9954 EELEC = -14336.3394 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 218000 TIME(PS) = 436.000 TEMP(K) = 298.84 PRESS = 0.0 Etot = -11916.2923 EKtot = 2772.1008 EPtot = -14688.3931 BOND = 28.7267 ANGLE = 188.0439 DIHED = 77.9539 1-4 NB = 12.9434 1-4 EEL = -2448.6574 VDWAALS = 1963.5299 EELEC = -14510.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 219000 TIME(PS) = 438.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -11897.8191 EKtot = 2807.7153 EPtot = -14705.5344 BOND = 30.0300 ANGLE = 179.3271 DIHED = 80.0275 1-4 NB = 15.9235 1-4 EEL = -2455.7037 VDWAALS = 2046.4891 EELEC = -14601.6280 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -11883.8835 EKtot = 2794.7783 EPtot = -14678.6618 BOND = 28.1353 ANGLE = 185.3289 DIHED = 75.7075 1-4 NB = 13.3936 1-4 EEL = -2433.7365 VDWAALS = 1870.9686 EELEC = -14418.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 221000 TIME(PS) = 442.000 TEMP(K) = 295.94 PRESS = 0.0 Etot = -11988.4613 EKtot = 2745.1826 EPtot = -14733.6439 BOND = 31.1776 ANGLE = 182.4882 DIHED = 78.4098 1-4 NB = 12.6297 1-4 EEL = -2448.4518 VDWAALS = 1985.6663 EELEC = -14575.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 222000 TIME(PS) = 444.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -11793.8744 EKtot = 2829.8374 EPtot = -14623.7118 BOND = 35.1899 ANGLE = 184.1635 DIHED = 78.3371 1-4 NB = 15.2714 1-4 EEL = -2445.2426 VDWAALS = 1943.4383 EELEC = -14434.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 223000 TIME(PS) = 446.000 TEMP(K) = 297.47 PRESS = 0.0 Etot = -11876.6291 EKtot = 2759.3752 EPtot = -14636.0043 BOND = 30.5116 ANGLE = 191.2695 DIHED = 78.3713 1-4 NB = 14.0229 1-4 EEL = -2447.9221 VDWAALS = 1938.3732 EELEC = -14440.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 224000 TIME(PS) = 448.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -11913.5765 EKtot = 2817.0115 EPtot = -14730.5880 BOND = 33.0535 ANGLE = 189.6202 DIHED = 81.8229 1-4 NB = 19.4060 1-4 EEL = -2457.5639 VDWAALS = 2028.8601 EELEC = -14625.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 293.94 PRESS = 0.0 Etot = -11969.2825 EKtot = 2726.6335 EPtot = -14695.9161 BOND = 24.5477 ANGLE = 184.1467 DIHED = 78.1977 1-4 NB = 13.1988 1-4 EEL = -2450.3943 VDWAALS = 2000.4084 EELEC = -14546.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 226000 TIME(PS) = 452.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -11902.3251 EKtot = 2785.2896 EPtot = -14687.6146 BOND = 38.5819 ANGLE = 184.3516 DIHED = 79.7133 1-4 NB = 12.9498 1-4 EEL = -2432.3021 VDWAALS = 2033.8275 EELEC = -14604.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 227000 TIME(PS) = 454.000 TEMP(K) = 296.34 PRESS = 0.0 Etot = -11915.6566 EKtot = 2748.8708 EPtot = -14664.5274 BOND = 34.2389 ANGLE = 190.3698 DIHED = 86.8286 1-4 NB = 13.9730 1-4 EEL = -2433.9495 VDWAALS = 2046.6108 EELEC = -14602.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 228000 TIME(PS) = 456.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -11776.7083 EKtot = 2813.9651 EPtot = -14590.6734 BOND = 29.8629 ANGLE = 183.9623 DIHED = 75.6258 1-4 NB = 15.1156 1-4 EEL = -2443.8893 VDWAALS = 1949.6454 EELEC = -14400.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 229000 TIME(PS) = 458.000 TEMP(K) = 297.68 PRESS = 0.0 Etot = -11902.9111 EKtot = 2761.3806 EPtot = -14664.2918 BOND = 25.0635 ANGLE = 175.5545 DIHED = 77.5068 1-4 NB = 12.9924 1-4 EEL = -2441.6216 VDWAALS = 1893.2559 EELEC = -14407.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 296.18 PRESS = 0.0 Etot = -11872.7278 EKtot = 2747.4031 EPtot = -14620.1308 BOND = 26.1761 ANGLE = 187.1528 DIHED = 83.5916 1-4 NB = 15.9168 1-4 EEL = -2447.1707 VDWAALS = 2049.6754 EELEC = -14535.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 231000 TIME(PS) = 462.000 TEMP(K) = 296.10 PRESS = 0.0 Etot = -11932.4881 EKtot = 2746.6506 EPtot = -14679.1387 BOND = 35.5886 ANGLE = 177.3401 DIHED = 78.5844 1-4 NB = 14.4904 1-4 EEL = -2440.6170 VDWAALS = 1882.8938 EELEC = -14427.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 232000 TIME(PS) = 464.000 TEMP(K) = 294.20 PRESS = 0.0 Etot = -11909.6482 EKtot = 2729.0906 EPtot = -14638.7388 BOND = 35.9534 ANGLE = 187.2120 DIHED = 74.4425 1-4 NB = 13.1181 1-4 EEL = -2450.3767 VDWAALS = 1871.6032 EELEC = -14370.6913 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 233000 TIME(PS) = 466.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -11993.2213 EKtot = 2790.2876 EPtot = -14783.5089 BOND = 28.3469 ANGLE = 180.7981 DIHED = 83.6554 1-4 NB = 18.1162 1-4 EEL = -2455.7271 VDWAALS = 2096.5232 EELEC = -14735.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 234000 TIME(PS) = 468.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -11895.3994 EKtot = 2787.1431 EPtot = -14682.5425 BOND = 32.0277 ANGLE = 188.8823 DIHED = 73.6734 1-4 NB = 12.1133 1-4 EEL = -2443.8442 VDWAALS = 2058.8031 EELEC = -14604.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -11813.7370 EKtot = 2796.9775 EPtot = -14610.7145 BOND = 26.3214 ANGLE = 194.5276 DIHED = 82.1574 1-4 NB = 13.2310 1-4 EEL = -2435.3901 VDWAALS = 1893.8097 EELEC = -14385.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 236000 TIME(PS) = 472.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -11900.6846 EKtot = 2793.7998 EPtot = -14694.4844 BOND = 33.8595 ANGLE = 187.2502 DIHED = 76.1709 1-4 NB = 14.9313 1-4 EEL = -2447.5030 VDWAALS = 1969.8634 EELEC = -14529.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 237000 TIME(PS) = 474.000 TEMP(K) = 296.70 PRESS = 0.0 Etot = -11915.2889 EKtot = 2752.2720 EPtot = -14667.5608 BOND = 28.0021 ANGLE = 188.6284 DIHED = 77.1524 1-4 NB = 13.9282 1-4 EEL = -2438.1899 VDWAALS = 1973.3698 EELEC = -14510.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 238000 TIME(PS) = 476.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -11930.8847 EKtot = 2780.9299 EPtot = -14711.8146 BOND = 31.5309 ANGLE = 186.9477 DIHED = 75.7031 1-4 NB = 10.8421 1-4 EEL = -2439.4641 VDWAALS = 1938.9032 EELEC = -14516.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 239000 TIME(PS) = 478.000 TEMP(K) = 297.19 PRESS = 0.0 Etot = -11919.1449 EKtot = 2756.7996 EPtot = -14675.9445 BOND = 40.7306 ANGLE = 181.1897 DIHED = 78.1794 1-4 NB = 14.9616 1-4 EEL = -2437.2842 VDWAALS = 1950.3399 EELEC = -14504.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 294.53 PRESS = 0.0 Etot = -12014.7842 EKtot = 2732.1140 EPtot = -14746.8983 BOND = 25.9061 ANGLE = 185.3684 DIHED = 80.9111 1-4 NB = 13.2919 1-4 EEL = -2444.9491 VDWAALS = 1990.1323 EELEC = -14597.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 241000 TIME(PS) = 482.000 TEMP(K) = 295.54 PRESS = 0.0 Etot = -12009.2319 EKtot = 2741.5264 EPtot = -14750.7582 BOND = 35.0370 ANGLE = 177.3246 DIHED = 73.6162 1-4 NB = 12.9481 1-4 EEL = -2438.8276 VDWAALS = 2028.6233 EELEC = -14639.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 242000 TIME(PS) = 484.000 TEMP(K) = 296.19 PRESS = 0.0 Etot = -11921.6531 EKtot = 2747.5400 EPtot = -14669.1932 BOND = 35.5374 ANGLE = 190.6227 DIHED = 85.5553 1-4 NB = 12.7816 1-4 EEL = -2448.8535 VDWAALS = 1971.2548 EELEC = -14516.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 243000 TIME(PS) = 486.000 TEMP(K) = 294.74 PRESS = 0.0 Etot = -11958.8055 EKtot = 2734.0737 EPtot = -14692.8793 BOND = 32.1584 ANGLE = 183.7101 DIHED = 78.3587 1-4 NB = 14.1904 1-4 EEL = -2440.8238 VDWAALS = 1967.3361 EELEC = -14527.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 244000 TIME(PS) = 488.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -11839.2192 EKtot = 2798.3987 EPtot = -14637.6179 BOND = 37.0066 ANGLE = 187.1957 DIHED = 74.0042 1-4 NB = 13.3442 1-4 EEL = -2437.0465 VDWAALS = 1953.0600 EELEC = -14465.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -11967.3010 EKtot = 2788.0930 EPtot = -14755.3940 BOND = 34.7649 ANGLE = 186.9644 DIHED = 77.7041 1-4 NB = 13.3959 1-4 EEL = -2441.5911 VDWAALS = 1898.3508 EELEC = -14524.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 246000 TIME(PS) = 492.000 TEMP(K) = 292.83 PRESS = 0.0 Etot = -11991.0630 EKtot = 2716.3125 EPtot = -14707.3755 BOND = 31.4041 ANGLE = 184.0378 DIHED = 80.0412 1-4 NB = 14.6657 1-4 EEL = -2451.6899 VDWAALS = 1959.0422 EELEC = -14524.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 247000 TIME(PS) = 494.000 TEMP(K) = 298.38 PRESS = 0.0 Etot = -11983.6819 EKtot = 2767.8284 EPtot = -14751.5103 BOND = 29.1888 ANGLE = 183.0001 DIHED = 80.1351 1-4 NB = 13.6458 1-4 EEL = -2443.9972 VDWAALS = 2012.2790 EELEC = -14625.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 248000 TIME(PS) = 496.000 TEMP(K) = 293.88 PRESS = 0.0 Etot = -12049.6935 EKtot = 2726.0737 EPtot = -14775.7672 BOND = 29.8688 ANGLE = 177.8264 DIHED = 80.3661 1-4 NB = 13.4978 1-4 EEL = -2422.0742 VDWAALS = 1939.6108 EELEC = -14594.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 249000 TIME(PS) = 498.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -11910.1792 EKtot = 2780.9663 EPtot = -14691.1455 BOND = 37.7735 ANGLE = 178.2851 DIHED = 73.6883 1-4 NB = 12.5048 1-4 EEL = -2432.3538 VDWAALS = 2007.5699 EELEC = -14568.6134 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 294.97 PRESS = 0.0 Etot = -12031.6540 EKtot = 2736.1992 EPtot = -14767.8532 BOND = 24.9809 ANGLE = 185.6956 DIHED = 78.4037 1-4 NB = 12.6396 1-4 EEL = -2446.2766 VDWAALS = 2059.4062 EELEC = -14682.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 251000 TIME(PS) = 502.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -11988.4540 EKtot = 2788.6245 EPtot = -14777.0785 BOND = 32.6400 ANGLE = 181.7760 DIHED = 82.0691 1-4 NB = 14.1868 1-4 EEL = -2451.8132 VDWAALS = 1982.0642 EELEC = -14618.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 252000 TIME(PS) = 504.000 TEMP(K) = 294.31 PRESS = 0.0 Etot = -12012.8701 EKtot = 2730.0728 EPtot = -14742.9429 BOND = 31.3662 ANGLE = 186.1887 DIHED = 77.8053 1-4 NB = 15.4419 1-4 EEL = -2447.6329 VDWAALS = 2030.0962 EELEC = -14636.2082 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 253000 TIME(PS) = 506.000 TEMP(K) = 307.62 PRESS = 0.0 Etot = -11831.4587 EKtot = 2853.5325 EPtot = -14684.9912 BOND = 23.9284 ANGLE = 186.8865 DIHED = 82.1361 1-4 NB = 14.1784 1-4 EEL = -2458.6884 VDWAALS = 1835.4912 EELEC = -14368.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 254000 TIME(PS) = 508.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -11928.0855 EKtot = 2821.9448 EPtot = -14750.0304 BOND = 30.0238 ANGLE = 180.6181 DIHED = 73.0885 1-4 NB = 10.1886 1-4 EEL = -2419.9562 VDWAALS = 2052.8879 EELEC = -14676.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -11883.8186 EKtot = 2821.8464 EPtot = -14705.6650 BOND = 43.8083 ANGLE = 184.0889 DIHED = 82.1478 1-4 NB = 15.1191 1-4 EEL = -2455.9321 VDWAALS = 1854.5271 EELEC = -14429.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 256000 TIME(PS) = 512.000 TEMP(K) = 295.04 PRESS = 0.0 Etot = -11833.3488 EKtot = 2736.8669 EPtot = -14570.2158 BOND = 31.2398 ANGLE = 192.8427 DIHED = 75.1135 1-4 NB = 13.2133 1-4 EEL = -2435.7046 VDWAALS = 1956.1627 EELEC = -14403.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 257000 TIME(PS) = 514.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -11959.8828 EKtot = 2786.5574 EPtot = -14746.4402 BOND = 33.6251 ANGLE = 181.7848 DIHED = 75.1220 1-4 NB = 15.4070 1-4 EEL = -2455.2766 VDWAALS = 1903.5120 EELEC = -14500.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 258000 TIME(PS) = 516.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -11984.1661 EKtot = 2783.4788 EPtot = -14767.6448 BOND = 28.9778 ANGLE = 181.5109 DIHED = 76.4956 1-4 NB = 14.3619 1-4 EEL = -2438.7444 VDWAALS = 2027.9703 EELEC = -14658.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 259000 TIME(PS) = 518.000 TEMP(K) = 296.93 PRESS = 0.0 Etot = -11981.1745 EKtot = 2754.3940 EPtot = -14735.5686 BOND = 32.3127 ANGLE = 180.7904 DIHED = 77.7331 1-4 NB = 12.3054 1-4 EEL = -2446.6926 VDWAALS = 1938.6669 EELEC = -14530.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -11902.1540 EKtot = 2810.6497 EPtot = -14712.8036 BOND = 33.5243 ANGLE = 192.1826 DIHED = 79.7103 1-4 NB = 14.8423 1-4 EEL = -2460.5192 VDWAALS = 2064.0680 EELEC = -14636.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 261000 TIME(PS) = 522.000 TEMP(K) = 306.26 PRESS = 0.0 Etot = -11913.8980 EKtot = 2840.9568 EPtot = -14754.8548 BOND = 24.3646 ANGLE = 183.5311 DIHED = 78.7724 1-4 NB = 13.6869 1-4 EEL = -2437.4366 VDWAALS = 1963.5241 EELEC = -14581.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 262000 TIME(PS) = 524.000 TEMP(K) = 308.91 PRESS = 0.0 Etot = -11789.7761 EKtot = 2865.4761 EPtot = -14655.2522 BOND = 35.6176 ANGLE = 193.1190 DIHED = 77.4194 1-4 NB = 13.1020 1-4 EEL = -2443.2104 VDWAALS = 1890.8140 EELEC = -14422.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 263000 TIME(PS) = 526.000 TEMP(K) = 297.61 PRESS = 0.0 Etot = -11832.0710 EKtot = 2760.6816 EPtot = -14592.7527 BOND = 31.7111 ANGLE = 190.5069 DIHED = 79.5139 1-4 NB = 15.0922 1-4 EEL = -2451.9769 VDWAALS = 2030.3259 EELEC = -14487.9258 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 264000 TIME(PS) = 528.000 TEMP(K) = 297.31 PRESS = 0.0 Etot = -11826.7337 EKtot = 2757.8938 EPtot = -14584.6275 BOND = 27.7913 ANGLE = 174.0809 DIHED = 83.9228 1-4 NB = 11.4403 1-4 EEL = -2428.8993 VDWAALS = 1974.1123 EELEC = -14427.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -11958.0602 EKtot = 2824.2905 EPtot = -14782.3507 BOND = 25.1024 ANGLE = 193.3554 DIHED = 77.7965 1-4 NB = 12.9227 1-4 EEL = -2430.0882 VDWAALS = 2024.9211 EELEC = -14686.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 266000 TIME(PS) = 532.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -11863.1042 EKtot = 2815.5271 EPtot = -14678.6313 BOND = 28.2301 ANGLE = 197.4467 DIHED = 78.8478 1-4 NB = 13.4109 1-4 EEL = -2451.2259 VDWAALS = 2034.5262 EELEC = -14579.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 267000 TIME(PS) = 534.000 TEMP(K) = 305.64 PRESS = 0.0 Etot = -11881.1901 EKtot = 2835.1621 EPtot = -14716.3522 BOND = 25.6579 ANGLE = 195.0940 DIHED = 77.5244 1-4 NB = 16.3681 1-4 EEL = -2445.9398 VDWAALS = 2044.9978 EELEC = -14630.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 268000 TIME(PS) = 536.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -11899.8699 EKtot = 2794.2363 EPtot = -14694.1062 BOND = 28.7607 ANGLE = 187.3410 DIHED = 81.7321 1-4 NB = 15.7601 1-4 EEL = -2431.4778 VDWAALS = 1903.7909 EELEC = -14480.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 269000 TIME(PS) = 538.000 TEMP(K) = 296.05 PRESS = 0.0 Etot = -11957.5393 EKtot = 2746.1846 EPtot = -14703.7239 BOND = 29.3208 ANGLE = 194.8452 DIHED = 74.0550 1-4 NB = 13.4633 1-4 EEL = -2434.8725 VDWAALS = 2021.0531 EELEC = -14601.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 294.93 PRESS = 0.0 Etot = -12054.9781 EKtot = 2735.8345 EPtot = -14790.8126 BOND = 36.4947 ANGLE = 191.3884 DIHED = 79.1421 1-4 NB = 15.5640 1-4 EEL = -2452.6143 VDWAALS = 2080.6029 EELEC = -14741.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 271000 TIME(PS) = 542.000 TEMP(K) = 294.41 PRESS = 0.0 Etot = -12096.9694 EKtot = 2730.9958 EPtot = -14827.9652 BOND = 29.7936 ANGLE = 179.5178 DIHED = 83.1906 1-4 NB = 11.3276 1-4 EEL = -2440.5143 VDWAALS = 2008.7327 EELEC = -14700.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 272000 TIME(PS) = 544.000 TEMP(K) = 298.28 PRESS = 0.0 Etot = -12024.7602 EKtot = 2766.9082 EPtot = -14791.6684 BOND = 41.1912 ANGLE = 184.0326 DIHED = 76.8303 1-4 NB = 13.1085 1-4 EEL = -2437.0767 VDWAALS = 1945.4647 EELEC = -14615.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 273000 TIME(PS) = 546.000 TEMP(K) = 299.24 PRESS = 0.0 Etot = -12026.7462 EKtot = 2775.8247 EPtot = -14802.5709 BOND = 25.5768 ANGLE = 171.3252 DIHED = 85.2930 1-4 NB = 12.2037 1-4 EEL = -2452.5525 VDWAALS = 1963.1480 EELEC = -14607.5650 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 274000 TIME(PS) = 548.000 TEMP(K) = 295.45 PRESS = 0.0 Etot = -11907.1851 EKtot = 2740.6316 EPtot = -14647.8167 BOND = 33.5325 ANGLE = 186.7059 DIHED = 79.5680 1-4 NB = 14.4912 1-4 EEL = -2450.4417 VDWAALS = 2048.7068 EELEC = -14560.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 296.97 PRESS = 0.0 Etot = -11964.9469 EKtot = 2754.7935 EPtot = -14719.7404 BOND = 31.1835 ANGLE = 191.0414 DIHED = 76.8136 1-4 NB = 14.1945 1-4 EEL = -2437.8632 VDWAALS = 1875.0666 EELEC = -14470.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 276000 TIME(PS) = 552.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -11886.9715 EKtot = 2786.0427 EPtot = -14673.0143 BOND = 32.2536 ANGLE = 187.7192 DIHED = 78.5508 1-4 NB = 12.6246 1-4 EEL = -2447.5699 VDWAALS = 1965.2576 EELEC = -14501.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 277000 TIME(PS) = 554.000 TEMP(K) = 295.07 PRESS = 0.0 Etot = -12010.6686 EKtot = 2737.1045 EPtot = -14747.7731 BOND = 34.4973 ANGLE = 170.6375 DIHED = 80.4820 1-4 NB = 11.7834 1-4 EEL = -2427.1403 VDWAALS = 1924.6910 EELEC = -14542.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 278000 TIME(PS) = 556.000 TEMP(K) = 295.94 PRESS = 0.0 Etot = -12041.0170 EKtot = 2745.1677 EPtot = -14786.1848 BOND = 34.8889 ANGLE = 173.0045 DIHED = 77.4482 1-4 NB = 12.8822 1-4 EEL = -2441.3176 VDWAALS = 1929.9170 EELEC = -14573.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 279000 TIME(PS) = 558.000 TEMP(K) = 299.34 PRESS = 0.0 Etot = -12042.9655 EKtot = 2776.7556 EPtot = -14819.7211 BOND = 30.4223 ANGLE = 192.5450 DIHED = 78.8724 1-4 NB = 12.7936 1-4 EEL = -2442.1926 VDWAALS = 2077.2016 EELEC = -14769.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 297.38 PRESS = 0.0 Etot = -11938.4268 EKtot = 2758.5605 EPtot = -14696.9874 BOND = 31.9854 ANGLE = 192.9043 DIHED = 83.1111 1-4 NB = 10.7100 1-4 EEL = -2429.4150 VDWAALS = 2004.6796 EELEC = -14590.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 281000 TIME(PS) = 562.000 TEMP(K) = 295.07 PRESS = 0.0 Etot = -11999.9036 EKtot = 2737.1492 EPtot = -14737.0528 BOND = 30.3701 ANGLE = 185.8935 DIHED = 81.6372 1-4 NB = 13.9933 1-4 EEL = -2454.1816 VDWAALS = 1916.1095 EELEC = -14510.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 282000 TIME(PS) = 564.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -11950.8706 EKtot = 2823.5354 EPtot = -14774.4060 BOND = 25.0609 ANGLE = 184.5077 DIHED = 75.0545 1-4 NB = 10.4716 1-4 EEL = -2436.8244 VDWAALS = 1897.2860 EELEC = -14529.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 283000 TIME(PS) = 566.000 TEMP(K) = 297.65 PRESS = 0.0 Etot = -11997.0109 EKtot = 2761.0581 EPtot = -14758.0690 BOND = 31.0425 ANGLE = 180.6299 DIHED = 79.7879 1-4 NB = 13.4957 1-4 EEL = -2434.0213 VDWAALS = 2101.3674 EELEC = -14730.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 284000 TIME(PS) = 568.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -12003.2198 EKtot = 2789.3472 EPtot = -14792.5670 BOND = 32.8911 ANGLE = 193.4593 DIHED = 81.3284 1-4 NB = 10.4035 1-4 EEL = -2443.5219 VDWAALS = 1979.5628 EELEC = -14646.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 293.32 PRESS = 0.0 Etot = -12002.3944 EKtot = 2720.9272 EPtot = -14723.3216 BOND = 31.6446 ANGLE = 191.7551 DIHED = 79.2823 1-4 NB = 10.6910 1-4 EEL = -2429.4465 VDWAALS = 1982.7923 EELEC = -14590.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 286000 TIME(PS) = 572.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -11880.4282 EKtot = 2798.5420 EPtot = -14678.9702 BOND = 31.6715 ANGLE = 175.0399 DIHED = 81.2910 1-4 NB = 12.9699 1-4 EEL = -2454.5877 VDWAALS = 1902.7044 EELEC = -14428.0592 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 287000 TIME(PS) = 574.000 TEMP(K) = 295.44 PRESS = 0.0 Etot = -12044.9721 EKtot = 2740.5254 EPtot = -14785.4975 BOND = 28.5101 ANGLE = 181.4207 DIHED = 78.5800 1-4 NB = 13.0420 1-4 EEL = -2442.1810 VDWAALS = 2024.5204 EELEC = -14669.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 288000 TIME(PS) = 576.000 TEMP(K) = 293.06 PRESS = 0.0 Etot = -12029.9620 EKtot = 2718.4807 EPtot = -14748.4427 BOND = 37.7972 ANGLE = 190.2914 DIHED = 75.2994 1-4 NB = 12.3969 1-4 EEL = -2444.3010 VDWAALS = 1989.1116 EELEC = -14609.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 289000 TIME(PS) = 578.000 TEMP(K) = 297.33 PRESS = 0.0 Etot = -11860.6936 EKtot = 2758.1052 EPtot = -14618.7988 BOND = 28.5016 ANGLE = 183.1192 DIHED = 79.1235 1-4 NB = 13.3218 1-4 EEL = -2439.6219 VDWAALS = 1913.8795 EELEC = -14397.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 306.66 PRESS = 0.0 Etot = -11804.9659 EKtot = 2844.6008 EPtot = -14649.5668 BOND = 41.7871 ANGLE = 182.3211 DIHED = 80.9326 1-4 NB = 13.2946 1-4 EEL = -2439.7995 VDWAALS = 1884.9643 EELEC = -14413.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 291000 TIME(PS) = 582.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -11863.0861 EKtot = 2810.5056 EPtot = -14673.5917 BOND = 39.2430 ANGLE = 190.0676 DIHED = 79.6126 1-4 NB = 17.5475 1-4 EEL = -2448.3056 VDWAALS = 2061.1939 EELEC = -14612.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 292000 TIME(PS) = 584.000 TEMP(K) = 308.72 PRESS = 0.0 Etot = -11959.5365 EKtot = 2863.7307 EPtot = -14823.2672 BOND = 32.8749 ANGLE = 179.4547 DIHED = 81.8204 1-4 NB = 12.3782 1-4 EEL = -2442.8892 VDWAALS = 1987.7951 EELEC = -14674.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 293000 TIME(PS) = 586.000 TEMP(K) = 290.11 PRESS = 0.0 Etot = -12018.7013 EKtot = 2691.1172 EPtot = -14709.8185 BOND = 25.6560 ANGLE = 183.6525 DIHED = 79.9728 1-4 NB = 9.6726 1-4 EEL = -2432.3248 VDWAALS = 1947.7124 EELEC = -14524.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 294000 TIME(PS) = 588.000 TEMP(K) = 299.26 PRESS = 0.0 Etot = -11925.7758 EKtot = 2776.0325 EPtot = -14701.8082 BOND = 38.3398 ANGLE = 187.1506 DIHED = 77.4439 1-4 NB = 13.5002 1-4 EEL = -2430.9343 VDWAALS = 2078.0706 EELEC = -14665.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 291.19 PRESS = 0.0 Etot = -12141.8990 EKtot = 2701.1030 EPtot = -14843.0021 BOND = 34.9444 ANGLE = 174.4301 DIHED = 80.2379 1-4 NB = 14.9183 1-4 EEL = -2453.8769 VDWAALS = 2022.7336 EELEC = -14716.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 296000 TIME(PS) = 592.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -11987.5353 EKtot = 2781.8359 EPtot = -14769.3712 BOND = 35.4120 ANGLE = 196.0146 DIHED = 81.1631 1-4 NB = 13.1177 1-4 EEL = -2437.0121 VDWAALS = 2144.2594 EELEC = -14802.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 297000 TIME(PS) = 594.000 TEMP(K) = 299.12 PRESS = 0.0 Etot = -12016.7023 EKtot = 2774.6558 EPtot = -14791.3581 BOND = 35.6756 ANGLE = 182.2414 DIHED = 79.0901 1-4 NB = 15.4731 1-4 EEL = -2461.1535 VDWAALS = 2110.6734 EELEC = -14753.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 298000 TIME(PS) = 596.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -12060.2884 EKtot = 2781.7310 EPtot = -14842.0194 BOND = 32.4569 ANGLE = 181.4468 DIHED = 78.6353 1-4 NB = 12.0718 1-4 EEL = -2437.9081 VDWAALS = 1998.4791 EELEC = -14707.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 299000 TIME(PS) = 598.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -11945.2280 EKtot = 2778.8594 EPtot = -14724.0873 BOND = 39.4851 ANGLE = 181.8109 DIHED = 80.0156 1-4 NB = 14.4054 1-4 EEL = -2436.7696 VDWAALS = 1918.9181 EELEC = -14521.9529 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 311.01 PRESS = 0.0 Etot = -11816.9457 EKtot = 2884.9961 EPtot = -14701.9418 BOND = 23.0656 ANGLE = 188.8883 DIHED = 81.2989 1-4 NB = 14.2078 1-4 EEL = -2441.5019 VDWAALS = 2004.5832 EELEC = -14572.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 301000 TIME(PS) = 602.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -11906.0902 EKtot = 2785.6243 EPtot = -14691.7144 BOND = 28.7186 ANGLE = 185.8555 DIHED = 79.4629 1-4 NB = 13.4890 1-4 EEL = -2443.8689 VDWAALS = 2061.3278 EELEC = -14616.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 302000 TIME(PS) = 604.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -11899.2069 EKtot = 2806.4985 EPtot = -14705.7054 BOND = 30.7340 ANGLE = 185.2245 DIHED = 77.1436 1-4 NB = 13.0121 1-4 EEL = -2443.3054 VDWAALS = 1872.4343 EELEC = -14440.9486 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 303000 TIME(PS) = 606.000 TEMP(K) = 297.85 PRESS = 0.0 Etot = -11985.2596 EKtot = 2762.8811 EPtot = -14748.1407 BOND = 27.7798 ANGLE = 177.0141 DIHED = 79.1810 1-4 NB = 13.6417 1-4 EEL = -2442.1118 VDWAALS = 1904.1168 EELEC = -14507.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 304000 TIME(PS) = 608.000 TEMP(K) = 295.71 PRESS = 0.0 Etot = -11886.9654 EKtot = 2743.1128 EPtot = -14630.0782 BOND = 31.6412 ANGLE = 180.4624 DIHED = 78.2019 1-4 NB = 13.9091 1-4 EEL = -2454.1071 VDWAALS = 1934.8285 EELEC = -14415.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -11928.4173 EKtot = 2808.0222 EPtot = -14736.4395 BOND = 30.5569 ANGLE = 186.5367 DIHED = 79.1512 1-4 NB = 14.2587 1-4 EEL = -2438.7463 VDWAALS = 1972.8258 EELEC = -14581.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 306000 TIME(PS) = 612.000 TEMP(K) = 307.43 PRESS = 0.0 Etot = -11885.9139 EKtot = 2851.7974 EPtot = -14737.7112 BOND = 30.3137 ANGLE = 177.6484 DIHED = 77.9576 1-4 NB = 13.8103 1-4 EEL = -2434.8100 VDWAALS = 1935.7164 EELEC = -14538.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 307000 TIME(PS) = 614.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -11885.0326 EKtot = 2819.1392 EPtot = -14704.1718 BOND = 37.9249 ANGLE = 192.0595 DIHED = 75.3805 1-4 NB = 13.5868 1-4 EEL = -2437.0011 VDWAALS = 1985.9281 EELEC = -14572.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 308000 TIME(PS) = 616.000 TEMP(K) = 297.99 PRESS = 0.0 Etot = -11927.5596 EKtot = 2764.2637 EPtot = -14691.8233 BOND = 31.5443 ANGLE = 192.4908 DIHED = 74.0431 1-4 NB = 14.1571 1-4 EEL = -2447.7832 VDWAALS = 1982.3094 EELEC = -14538.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 309000 TIME(PS) = 618.000 TEMP(K) = 298.48 PRESS = 0.0 Etot = -11882.6415 EKtot = 2768.7317 EPtot = -14651.3732 BOND = 37.0090 ANGLE = 183.1575 DIHED = 81.7138 1-4 NB = 13.7547 1-4 EEL = -2443.9651 VDWAALS = 2001.1980 EELEC = -14524.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -11914.6392 EKtot = 2809.0884 EPtot = -14723.7276 BOND = 34.3119 ANGLE = 192.2398 DIHED = 73.0513 1-4 NB = 16.0469 1-4 EEL = -2460.7532 VDWAALS = 1973.8414 EELEC = -14552.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 311000 TIME(PS) = 622.000 TEMP(K) = 298.23 PRESS = 0.0 Etot = -11995.4240 EKtot = 2766.4651 EPtot = -14761.8891 BOND = 34.8876 ANGLE = 185.3290 DIHED = 77.9950 1-4 NB = 12.9574 1-4 EEL = -2436.4761 VDWAALS = 2075.0718 EELEC = -14711.6537 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 312000 TIME(PS) = 624.000 TEMP(K) = 291.24 PRESS = 0.0 Etot = -11955.1400 EKtot = 2701.5735 EPtot = -14656.7135 BOND = 33.6518 ANGLE = 173.2330 DIHED = 79.1599 1-4 NB = 12.2308 1-4 EEL = -2434.5893 VDWAALS = 1932.7920 EELEC = -14453.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 313000 TIME(PS) = 626.000 TEMP(K) = 295.73 PRESS = 0.0 Etot = -11902.5411 EKtot = 2743.2185 EPtot = -14645.7596 BOND = 26.6878 ANGLE = 185.8839 DIHED = 78.3378 1-4 NB = 12.2705 1-4 EEL = -2434.1097 VDWAALS = 1998.5110 EELEC = -14513.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 314000 TIME(PS) = 628.000 TEMP(K) = 296.88 PRESS = 0.0 Etot = -11867.6268 EKtot = 2753.9312 EPtot = -14621.5580 BOND = 35.2226 ANGLE = 187.6480 DIHED = 85.5554 1-4 NB = 11.5199 1-4 EEL = -2425.6525 VDWAALS = 2001.4928 EELEC = -14517.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 297.14 PRESS = 0.0 Etot = -11967.5885 EKtot = 2756.3547 EPtot = -14723.9433 BOND = 35.6418 ANGLE = 177.2408 DIHED = 76.0879 1-4 NB = 13.7100 1-4 EEL = -2427.1915 VDWAALS = 2025.5046 EELEC = -14624.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 316000 TIME(PS) = 632.000 TEMP(K) = 294.16 PRESS = 0.0 Etot = -11998.4895 EKtot = 2728.7141 EPtot = -14727.2036 BOND = 39.0233 ANGLE = 179.9586 DIHED = 76.4951 1-4 NB = 13.0674 1-4 EEL = -2439.9059 VDWAALS = 1994.7743 EELEC = -14590.6163 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 317000 TIME(PS) = 634.000 TEMP(K) = 296.69 PRESS = 0.0 Etot = -11907.6510 EKtot = 2752.1816 EPtot = -14659.8327 BOND = 31.4254 ANGLE = 188.5240 DIHED = 81.5987 1-4 NB = 13.2043 1-4 EEL = -2441.8000 VDWAALS = 2009.8087 EELEC = -14542.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 318000 TIME(PS) = 636.000 TEMP(K) = 298.02 PRESS = 0.0 Etot = -12014.9169 EKtot = 2764.4985 EPtot = -14779.4154 BOND = 43.7734 ANGLE = 182.9817 DIHED = 81.2321 1-4 NB = 9.9752 1-4 EEL = -2413.7983 VDWAALS = 1873.2491 EELEC = -14556.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 319000 TIME(PS) = 638.000 TEMP(K) = 298.20 PRESS = 0.0 Etot = -11976.2915 EKtot = 2766.1492 EPtot = -14742.4407 BOND = 33.1533 ANGLE = 181.3754 DIHED = 73.5683 1-4 NB = 12.9291 1-4 EEL = -2441.8465 VDWAALS = 1851.9984 EELEC = -14453.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -11863.6690 EKtot = 2818.7754 EPtot = -14682.4444 BOND = 31.0674 ANGLE = 183.8498 DIHED = 79.1762 1-4 NB = 14.2979 1-4 EEL = -2450.4190 VDWAALS = 1919.1670 EELEC = -14459.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 321000 TIME(PS) = 642.000 TEMP(K) = 304.83 PRESS = 0.0 Etot = -11853.6254 EKtot = 2827.7124 EPtot = -14681.3378 BOND = 38.3958 ANGLE = 185.2069 DIHED = 76.4999 1-4 NB = 12.9519 1-4 EEL = -2445.7056 VDWAALS = 1992.4578 EELEC = -14541.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 322000 TIME(PS) = 644.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -11848.9492 EKtot = 2803.0012 EPtot = -14651.9504 BOND = 34.1755 ANGLE = 189.2835 DIHED = 76.1311 1-4 NB = 14.3031 1-4 EEL = -2453.6226 VDWAALS = 1829.2384 EELEC = -14341.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 323000 TIME(PS) = 646.000 TEMP(K) = 306.31 PRESS = 0.0 Etot = -11832.5762 EKtot = 2841.3845 EPtot = -14673.9607 BOND = 32.8101 ANGLE = 185.7697 DIHED = 85.0642 1-4 NB = 14.8298 1-4 EEL = -2453.4188 VDWAALS = 2055.8199 EELEC = -14594.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 324000 TIME(PS) = 648.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -11880.6324 EKtot = 2815.9988 EPtot = -14696.6312 BOND = 34.4251 ANGLE = 188.6427 DIHED = 79.1535 1-4 NB = 13.9266 1-4 EEL = -2453.5818 VDWAALS = 1937.4141 EELEC = -14496.6115 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 294.69 PRESS = 0.0 Etot = -11916.3952 EKtot = 2733.6382 EPtot = -14650.0334 BOND = 43.2859 ANGLE = 188.3779 DIHED = 82.9485 1-4 NB = 16.3034 1-4 EEL = -2443.0951 VDWAALS = 1987.3054 EELEC = -14525.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 326000 TIME(PS) = 652.000 TEMP(K) = 297.28 PRESS = 0.0 Etot = -11924.3548 EKtot = 2757.6069 EPtot = -14681.9618 BOND = 32.4665 ANGLE = 182.5082 DIHED = 82.5824 1-4 NB = 13.9480 1-4 EEL = -2454.2442 VDWAALS = 2035.0213 EELEC = -14574.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 327000 TIME(PS) = 654.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -11927.3307 EKtot = 2785.7324 EPtot = -14713.0631 BOND = 34.0225 ANGLE = 187.8812 DIHED = 77.5847 1-4 NB = 14.9286 1-4 EEL = -2440.9175 VDWAALS = 2051.1615 EELEC = -14637.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 328000 TIME(PS) = 656.000 TEMP(K) = 306.39 PRESS = 0.0 Etot = -11794.3191 EKtot = 2842.1301 EPtot = -14636.4493 BOND = 29.7209 ANGLE = 175.9694 DIHED = 84.6682 1-4 NB = 11.0839 1-4 EEL = -2419.7944 VDWAALS = 1965.3623 EELEC = -14483.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 329000 TIME(PS) = 658.000 TEMP(K) = 297.53 PRESS = 0.0 Etot = -11842.5639 EKtot = 2759.9065 EPtot = -14602.4704 BOND = 25.3272 ANGLE = 186.0312 DIHED = 74.5662 1-4 NB = 12.9719 1-4 EEL = -2435.3310 VDWAALS = 1954.4052 EELEC = -14420.4411 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 295.98 PRESS = 0.0 Etot = -11845.1553 EKtot = 2745.6040 EPtot = -14590.7593 BOND = 29.0397 ANGLE = 192.6483 DIHED = 74.4615 1-4 NB = 16.3333 1-4 EEL = -2452.9298 VDWAALS = 1925.6821 EELEC = -14375.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 331000 TIME(PS) = 662.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -11987.6342 EKtot = 2815.4600 EPtot = -14803.0942 BOND = 24.0494 ANGLE = 178.6949 DIHED = 80.7872 1-4 NB = 12.8848 1-4 EEL = -2448.9853 VDWAALS = 2028.6571 EELEC = -14679.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 332000 TIME(PS) = 664.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -12071.9606 EKtot = 2783.4392 EPtot = -14855.3998 BOND = 28.4506 ANGLE = 182.8992 DIHED = 80.1223 1-4 NB = 12.9874 1-4 EEL = -2440.9724 VDWAALS = 1999.0117 EELEC = -14717.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 333000 TIME(PS) = 666.000 TEMP(K) = 298.70 PRESS = 0.0 Etot = -11941.0723 EKtot = 2770.7695 EPtot = -14711.8418 BOND = 30.3649 ANGLE = 179.8270 DIHED = 76.1597 1-4 NB = 14.7056 1-4 EEL = -2440.8219 VDWAALS = 1944.9698 EELEC = -14517.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 334000 TIME(PS) = 668.000 TEMP(K) = 305.24 PRESS = 0.0 Etot = -11963.3277 EKtot = 2831.4258 EPtot = -14794.7535 BOND = 31.5170 ANGLE = 188.8031 DIHED = 79.5731 1-4 NB = 14.0970 1-4 EEL = -2440.2681 VDWAALS = 2045.1158 EELEC = -14713.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 295.41 PRESS = 0.0 Etot = -11969.8530 EKtot = 2740.3267 EPtot = -14710.1796 BOND = 34.0935 ANGLE = 184.9954 DIHED = 78.2705 1-4 NB = 11.5919 1-4 EEL = -2441.4425 VDWAALS = 2010.8595 EELEC = -14588.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 336000 TIME(PS) = 672.000 TEMP(K) = 297.99 PRESS = 0.0 Etot = -11960.4112 EKtot = 2764.2156 EPtot = -14724.6268 BOND = 32.3904 ANGLE = 185.9569 DIHED = 77.9846 1-4 NB = 12.1260 1-4 EEL = -2440.6068 VDWAALS = 1922.5049 EELEC = -14514.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 337000 TIME(PS) = 674.000 TEMP(K) = 297.16 PRESS = 0.0 Etot = -11995.1056 EKtot = 2756.4866 EPtot = -14751.5922 BOND = 27.9147 ANGLE = 186.4249 DIHED = 76.4304 1-4 NB = 11.5444 1-4 EEL = -2442.3122 VDWAALS = 1958.3149 EELEC = -14569.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 338000 TIME(PS) = 676.000 TEMP(K) = 298.72 PRESS = 0.0 Etot = -11963.2035 EKtot = 2771.0164 EPtot = -14734.2199 BOND = 29.4306 ANGLE = 183.3610 DIHED = 73.9281 1-4 NB = 13.3920 1-4 EEL = -2444.3111 VDWAALS = 1960.5496 EELEC = -14550.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 339000 TIME(PS) = 678.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -11853.0235 EKtot = 2806.7480 EPtot = -14659.7715 BOND = 38.1238 ANGLE = 177.9874 DIHED = 76.5696 1-4 NB = 10.4997 1-4 EEL = -2436.2065 VDWAALS = 1953.4025 EELEC = -14480.1480 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -11942.1945 EKtot = 2792.6255 EPtot = -14734.8200 BOND = 38.8392 ANGLE = 177.4708 DIHED = 78.3560 1-4 NB = 13.8125 1-4 EEL = -2442.9830 VDWAALS = 1965.5703 EELEC = -14565.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 341000 TIME(PS) = 682.000 TEMP(K) = 296.68 PRESS = 0.0 Etot = -12053.7752 EKtot = 2752.0911 EPtot = -14805.8662 BOND = 33.3673 ANGLE = 181.6306 DIHED = 83.2705 1-4 NB = 14.8507 1-4 EEL = -2456.0180 VDWAALS = 1996.9087 EELEC = -14659.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 342000 TIME(PS) = 684.000 TEMP(K) = 298.03 PRESS = 0.0 Etot = -11905.7631 EKtot = 2764.6196 EPtot = -14670.3827 BOND = 37.4732 ANGLE = 177.7692 DIHED = 78.8123 1-4 NB = 14.1703 1-4 EEL = -2445.3195 VDWAALS = 2013.3453 EELEC = -14546.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 343000 TIME(PS) = 686.000 TEMP(K) = 307.08 PRESS = 0.0 Etot = -11929.3309 EKtot = 2848.5276 EPtot = -14777.8585 BOND = 33.8131 ANGLE = 178.3558 DIHED = 79.5774 1-4 NB = 14.6733 1-4 EEL = -2458.7717 VDWAALS = 1889.0090 EELEC = -14514.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 344000 TIME(PS) = 688.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -11867.0857 EKtot = 2814.5110 EPtot = -14681.5967 BOND = 27.4425 ANGLE = 183.0809 DIHED = 73.4971 1-4 NB = 12.0569 1-4 EEL = -2437.1104 VDWAALS = 1917.3872 EELEC = -14457.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 307.96 PRESS = 0.0 Etot = -11848.5049 EKtot = 2856.7253 EPtot = -14705.2303 BOND = 32.0192 ANGLE = 183.2185 DIHED = 79.9417 1-4 NB = 12.2465 1-4 EEL = -2435.0513 VDWAALS = 1959.0839 EELEC = -14536.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 346000 TIME(PS) = 692.000 TEMP(K) = 305.95 PRESS = 0.0 Etot = -11852.7848 EKtot = 2838.0186 EPtot = -14690.8034 BOND = 31.2609 ANGLE = 190.9609 DIHED = 77.4878 1-4 NB = 11.7698 1-4 EEL = -2446.2051 VDWAALS = 1979.1462 EELEC = -14535.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 347000 TIME(PS) = 694.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -11927.1574 EKtot = 2816.6814 EPtot = -14743.8388 BOND = 31.6181 ANGLE = 186.9238 DIHED = 77.7746 1-4 NB = 14.6976 1-4 EEL = -2456.1182 VDWAALS = 2044.9616 EELEC = -14643.6962 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 348000 TIME(PS) = 696.000 TEMP(K) = 296.97 PRESS = 0.0 Etot = -11959.0850 EKtot = 2754.7556 EPtot = -14713.8406 BOND = 41.2261 ANGLE = 185.7305 DIHED = 79.5937 1-4 NB = 14.0356 1-4 EEL = -2449.1155 VDWAALS = 1934.1338 EELEC = -14519.4448 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 349000 TIME(PS) = 698.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -11957.4481 EKtot = 2811.0735 EPtot = -14768.5216 BOND = 31.5473 ANGLE = 184.4703 DIHED = 80.6274 1-4 NB = 14.0575 1-4 EEL = -2449.2238 VDWAALS = 1981.1020 EELEC = -14611.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 292.56 PRESS = 0.0 Etot = -11970.6614 EKtot = 2713.8777 EPtot = -14684.5391 BOND = 37.3989 ANGLE = 188.2599 DIHED = 82.5146 1-4 NB = 11.6958 1-4 EEL = -2435.6124 VDWAALS = 1998.9081 EELEC = -14567.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 351000 TIME(PS) = 702.000 TEMP(K) = 296.12 PRESS = 0.0 Etot = -11882.1125 EKtot = 2746.9167 EPtot = -14629.0293 BOND = 28.9144 ANGLE = 177.8779 DIHED = 82.2668 1-4 NB = 10.0041 1-4 EEL = -2425.7762 VDWAALS = 1995.1270 EELEC = -14497.4433 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 352000 TIME(PS) = 704.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -11914.2237 EKtot = 2790.3540 EPtot = -14704.5777 BOND = 35.8039 ANGLE = 181.4567 DIHED = 82.6055 1-4 NB = 14.5689 1-4 EEL = -2449.4460 VDWAALS = 2036.0079 EELEC = -14605.5746 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 353000 TIME(PS) = 706.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -12006.2705 EKtot = 2785.0090 EPtot = -14791.2795 BOND = 31.1934 ANGLE = 182.5449 DIHED = 77.2495 1-4 NB = 12.8077 1-4 EEL = -2438.4724 VDWAALS = 1918.6448 EELEC = -14575.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 354000 TIME(PS) = 708.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -11913.9989 EKtot = 2787.9534 EPtot = -14701.9522 BOND = 33.3030 ANGLE = 194.7008 DIHED = 77.2805 1-4 NB = 15.4491 1-4 EEL = -2451.1726 VDWAALS = 1894.6881 EELEC = -14466.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 297.25 PRESS = 0.0 Etot = -11960.5044 EKtot = 2757.3904 EPtot = -14717.8948 BOND = 31.2574 ANGLE = 192.3810 DIHED = 79.3304 1-4 NB = 14.2344 1-4 EEL = -2453.5193 VDWAALS = 1987.0061 EELEC = -14568.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 356000 TIME(PS) = 712.000 TEMP(K) = 296.60 PRESS = 0.0 Etot = -11867.4701 EKtot = 2751.3555 EPtot = -14618.8256 BOND = 35.3864 ANGLE = 187.1359 DIHED = 86.7754 1-4 NB = 16.3829 1-4 EEL = -2456.2011 VDWAALS = 2008.3885 EELEC = -14496.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 357000 TIME(PS) = 714.000 TEMP(K) = 297.40 PRESS = 0.0 Etot = -11938.8752 EKtot = 2758.7368 EPtot = -14697.6120 BOND = 33.1871 ANGLE = 188.0468 DIHED = 80.6508 1-4 NB = 13.7869 1-4 EEL = -2459.4999 VDWAALS = 2080.9139 EELEC = -14634.6975 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 358000 TIME(PS) = 716.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -11899.9855 EKtot = 2779.8462 EPtot = -14679.8317 BOND = 26.3921 ANGLE = 180.8752 DIHED = 78.5599 1-4 NB = 11.6535 1-4 EEL = -2439.7679 VDWAALS = 2042.7274 EELEC = -14580.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 359000 TIME(PS) = 718.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -11938.9852 EKtot = 2799.0537 EPtot = -14738.0389 BOND = 30.6035 ANGLE = 179.5165 DIHED = 76.0233 1-4 NB = 13.9660 1-4 EEL = -2445.5376 VDWAALS = 2010.3554 EELEC = -14602.9660 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 291.56 PRESS = 0.0 Etot = -12051.2145 EKtot = 2704.5513 EPtot = -14755.7657 BOND = 31.4087 ANGLE = 175.0409 DIHED = 73.5815 1-4 NB = 9.5286 1-4 EEL = -2414.0548 VDWAALS = 1950.9226 EELEC = -14582.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 361000 TIME(PS) = 722.000 TEMP(K) = 299.04 PRESS = 0.0 Etot = -11957.8327 EKtot = 2773.9182 EPtot = -14731.7509 BOND = 28.4107 ANGLE = 188.6507 DIHED = 80.6927 1-4 NB = 12.2103 1-4 EEL = -2436.5713 VDWAALS = 2046.8485 EELEC = -14651.9925 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 362000 TIME(PS) = 724.000 TEMP(K) = 298.60 PRESS = 0.0 Etot = -11955.5275 EKtot = 2769.8757 EPtot = -14725.4033 BOND = 37.1179 ANGLE = 188.7223 DIHED = 76.4085 1-4 NB = 11.7383 1-4 EEL = -2435.6306 VDWAALS = 1991.4020 EELEC = -14595.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 363000 TIME(PS) = 726.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -11930.2741 EKtot = 2805.2458 EPtot = -14735.5200 BOND = 30.2946 ANGLE = 179.6890 DIHED = 81.4064 1-4 NB = 13.1811 1-4 EEL = -2448.4356 VDWAALS = 1988.8107 EELEC = -14580.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 364000 TIME(PS) = 728.000 TEMP(K) = 295.67 PRESS = 0.0 Etot = -11933.4266 EKtot = 2742.6697 EPtot = -14676.0962 BOND = 22.9717 ANGLE = 181.5795 DIHED = 83.1234 1-4 NB = 12.5318 1-4 EEL = -2434.7981 VDWAALS = 2055.4835 EELEC = -14596.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -11969.9609 EKtot = 2818.2480 EPtot = -14788.2089 BOND = 28.9650 ANGLE = 179.3943 DIHED = 77.8870 1-4 NB = 12.4105 1-4 EEL = -2431.7045 VDWAALS = 2011.9059 EELEC = -14667.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 366000 TIME(PS) = 732.000 TEMP(K) = 307.66 PRESS = 0.0 Etot = -11833.3825 EKtot = 2853.9536 EPtot = -14687.3361 BOND = 28.3643 ANGLE = 175.4127 DIHED = 79.6683 1-4 NB = 11.1153 1-4 EEL = -2430.5003 VDWAALS = 1928.7488 EELEC = -14480.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 367000 TIME(PS) = 734.000 TEMP(K) = 297.99 PRESS = 0.0 Etot = -11889.3683 EKtot = 2764.2280 EPtot = -14653.5963 BOND = 27.3902 ANGLE = 180.3417 DIHED = 73.8179 1-4 NB = 11.8549 1-4 EEL = -2438.7818 VDWAALS = 1861.9313 EELEC = -14370.1506 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 368000 TIME(PS) = 736.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -11851.8980 EKtot = 2797.1475 EPtot = -14649.0455 BOND = 34.3178 ANGLE = 183.4514 DIHED = 78.9452 1-4 NB = 14.5353 1-4 EEL = -2440.0933 VDWAALS = 1882.7940 EELEC = -14402.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 369000 TIME(PS) = 738.000 TEMP(K) = 312.15 PRESS = 0.0 Etot = -11781.5836 EKtot = 2895.6091 EPtot = -14677.1928 BOND = 29.6907 ANGLE = 183.3635 DIHED = 74.9333 1-4 NB = 12.7750 1-4 EEL = -2434.6668 VDWAALS = 1916.3987 EELEC = -14459.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 294.23 PRESS = 0.0 Etot = -11931.3302 EKtot = 2729.3496 EPtot = -14660.6798 BOND = 32.1813 ANGLE = 183.7045 DIHED = 81.9859 1-4 NB = 15.5676 1-4 EEL = -2444.9998 VDWAALS = 1919.0584 EELEC = -14448.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 371000 TIME(PS) = 742.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -11852.3488 EKtot = 2801.7559 EPtot = -14654.1047 BOND = 28.5483 ANGLE = 188.2425 DIHED = 76.1919 1-4 NB = 11.3155 1-4 EEL = -2441.5695 VDWAALS = 1910.7681 EELEC = -14427.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 372000 TIME(PS) = 744.000 TEMP(K) = 295.29 PRESS = 0.0 Etot = -12047.6267 EKtot = 2739.1548 EPtot = -14786.7815 BOND = 33.8697 ANGLE = 188.7076 DIHED = 74.2370 1-4 NB = 12.5800 1-4 EEL = -2436.4159 VDWAALS = 1947.6118 EELEC = -14607.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 373000 TIME(PS) = 746.000 TEMP(K) = 298.94 PRESS = 0.0 Etot = -11967.5201 EKtot = 2773.0608 EPtot = -14740.5809 BOND = 35.6574 ANGLE = 190.5510 DIHED = 77.1433 1-4 NB = 11.8252 1-4 EEL = -2429.5287 VDWAALS = 1953.5930 EELEC = -14579.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 374000 TIME(PS) = 748.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -11898.4347 EKtot = 2780.8755 EPtot = -14679.3102 BOND = 28.3430 ANGLE = 188.3182 DIHED = 84.0007 1-4 NB = 14.1760 1-4 EEL = -2442.3047 VDWAALS = 1993.4982 EELEC = -14545.3417 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -11950.1030 EKtot = 2789.4197 EPtot = -14739.5227 BOND = 36.0797 ANGLE = 183.3744 DIHED = 78.4498 1-4 NB = 13.5634 1-4 EEL = -2437.8775 VDWAALS = 1939.6465 EELEC = -14552.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 376000 TIME(PS) = 752.000 TEMP(K) = 299.07 PRESS = 0.0 Etot = -11928.3119 EKtot = 2774.2661 EPtot = -14702.5780 BOND = 26.2404 ANGLE = 196.2638 DIHED = 81.6517 1-4 NB = 14.8545 1-4 EEL = -2443.3802 VDWAALS = 1940.7500 EELEC = -14518.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 377000 TIME(PS) = 754.000 TEMP(K) = 298.00 PRESS = 0.0 Etot = -12022.8908 EKtot = 2764.3311 EPtot = -14787.2218 BOND = 35.9506 ANGLE = 180.3030 DIHED = 77.2938 1-4 NB = 16.8801 1-4 EEL = -2447.9722 VDWAALS = 2031.7881 EELEC = -14681.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 378000 TIME(PS) = 756.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -12000.3431 EKtot = 2791.8379 EPtot = -14792.1810 BOND = 26.5582 ANGLE = 174.5433 DIHED = 82.2136 1-4 NB = 12.6623 1-4 EEL = -2446.1856 VDWAALS = 2008.2633 EELEC = -14650.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 379000 TIME(PS) = 758.000 TEMP(K) = 307.66 PRESS = 0.0 Etot = -11957.5287 EKtot = 2853.8918 EPtot = -14811.4206 BOND = 31.9629 ANGLE = 175.7874 DIHED = 80.9079 1-4 NB = 16.5258 1-4 EEL = -2451.1355 VDWAALS = 1841.7480 EELEC = -14507.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 298.78 PRESS = 0.0 Etot = -12016.4682 EKtot = 2771.5762 EPtot = -14788.0444 BOND = 28.6198 ANGLE = 186.4772 DIHED = 85.5761 1-4 NB = 12.8905 1-4 EEL = -2445.6815 VDWAALS = 1965.8003 EELEC = -14621.7267 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 381000 TIME(PS) = 762.000 TEMP(K) = 298.55 PRESS = 0.0 Etot = -11959.3112 EKtot = 2769.4065 EPtot = -14728.7177 BOND = 29.9586 ANGLE = 184.8203 DIHED = 79.1008 1-4 NB = 13.4692 1-4 EEL = -2441.8963 VDWAALS = 2021.0109 EELEC = -14615.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 382000 TIME(PS) = 764.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -11960.0220 EKtot = 2810.5474 EPtot = -14770.5693 BOND = 32.4391 ANGLE = 177.8443 DIHED = 82.4265 1-4 NB = 17.5686 1-4 EEL = -2462.3979 VDWAALS = 1949.5171 EELEC = -14567.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 383000 TIME(PS) = 766.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -11961.7282 EKtot = 2792.3701 EPtot = -14754.0983 BOND = 25.8427 ANGLE = 178.4244 DIHED = 82.5137 1-4 NB = 13.9966 1-4 EEL = -2440.2002 VDWAALS = 2078.7853 EELEC = -14693.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 384000 TIME(PS) = 768.000 TEMP(K) = 299.26 PRESS = 0.0 Etot = -11885.2960 EKtot = 2776.0217 EPtot = -14661.3177 BOND = 29.8509 ANGLE = 191.0257 DIHED = 78.7776 1-4 NB = 15.9121 1-4 EEL = -2450.4422 VDWAALS = 1899.2675 EELEC = -14425.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 305.42 PRESS = 0.0 Etot = -11935.3838 EKtot = 2833.1226 EPtot = -14768.5064 BOND = 32.0479 ANGLE = 183.0573 DIHED = 76.9661 1-4 NB = 12.6401 1-4 EEL = -2435.7999 VDWAALS = 2017.7738 EELEC = -14655.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 386000 TIME(PS) = 772.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -11911.3189 EKtot = 2783.4980 EPtot = -14694.8169 BOND = 36.2642 ANGLE = 186.9859 DIHED = 80.2414 1-4 NB = 12.4002 1-4 EEL = -2419.7156 VDWAALS = 2008.1521 EELEC = -14599.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 387000 TIME(PS) = 774.000 TEMP(K) = 297.90 PRESS = 0.0 Etot = -11981.8721 EKtot = 2763.3647 EPtot = -14745.2369 BOND = 26.5547 ANGLE = 188.6452 DIHED = 80.5585 1-4 NB = 15.2723 1-4 EEL = -2453.0091 VDWAALS = 2027.2211 EELEC = -14630.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 388000 TIME(PS) = 776.000 TEMP(K) = 299.16 PRESS = 0.0 Etot = -11918.8599 EKtot = 2775.0911 EPtot = -14693.9510 BOND = 33.8935 ANGLE = 179.6693 DIHED = 77.8791 1-4 NB = 15.1048 1-4 EEL = -2452.5662 VDWAALS = 1994.7764 EELEC = -14542.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 389000 TIME(PS) = 778.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -11824.3437 EKtot = 2797.6763 EPtot = -14622.0200 BOND = 29.8440 ANGLE = 181.3851 DIHED = 79.8977 1-4 NB = 14.9772 1-4 EEL = -2450.5681 VDWAALS = 1847.8329 EELEC = -14325.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 293.79 PRESS = 0.0 Etot = -11855.6691 EKtot = 2725.2161 EPtot = -14580.8852 BOND = 31.2659 ANGLE = 192.5089 DIHED = 83.4511 1-4 NB = 14.6493 1-4 EEL = -2451.1939 VDWAALS = 1861.0382 EELEC = -14312.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 391000 TIME(PS) = 782.000 TEMP(K) = 297.73 PRESS = 0.0 Etot = -11894.9618 EKtot = 2761.7998 EPtot = -14656.7616 BOND = 34.2820 ANGLE = 177.3173 DIHED = 79.7265 1-4 NB = 12.8002 1-4 EEL = -2439.5273 VDWAALS = 1884.6840 EELEC = -14406.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 392000 TIME(PS) = 784.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -11821.9856 EKtot = 2807.4932 EPtot = -14629.4787 BOND = 18.1564 ANGLE = 177.3480 DIHED = 77.0996 1-4 NB = 11.6268 1-4 EEL = -2436.6741 VDWAALS = 1916.9891 EELEC = -14394.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 393000 TIME(PS) = 786.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -11931.4829 EKtot = 2814.1118 EPtot = -14745.5948 BOND = 24.9055 ANGLE = 188.2347 DIHED = 76.3761 1-4 NB = 12.7496 1-4 EEL = -2443.5047 VDWAALS = 2027.0435 EELEC = -14631.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 394000 TIME(PS) = 788.000 TEMP(K) = 305.93 PRESS = 0.0 Etot = -11925.8682 EKtot = 2837.8254 EPtot = -14763.6936 BOND = 31.2615 ANGLE = 186.9671 DIHED = 75.4310 1-4 NB = 14.7664 1-4 EEL = -2435.4263 VDWAALS = 1990.8932 EELEC = -14627.5865 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -11888.4432 EKtot = 2798.1841 EPtot = -14686.6273 BOND = 32.5644 ANGLE = 197.6569 DIHED = 82.7756 1-4 NB = 15.7165 1-4 EEL = -2443.9106 VDWAALS = 2042.8160 EELEC = -14614.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 396000 TIME(PS) = 792.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -11917.1676 EKtot = 2812.6665 EPtot = -14729.8341 BOND = 30.0629 ANGLE = 193.0091 DIHED = 74.9958 1-4 NB = 14.0476 1-4 EEL = -2449.0935 VDWAALS = 1829.9761 EELEC = -14422.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 397000 TIME(PS) = 794.000 TEMP(K) = 298.02 PRESS = 0.0 Etot = -12030.1790 EKtot = 2764.4973 EPtot = -14794.6763 BOND = 39.8517 ANGLE = 189.5548 DIHED = 82.2095 1-4 NB = 13.5245 1-4 EEL = -2452.5494 VDWAALS = 2074.4648 EELEC = -14741.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 398000 TIME(PS) = 796.000 TEMP(K) = 292.59 PRESS = 0.0 Etot = -12062.7957 EKtot = 2714.1648 EPtot = -14776.9605 BOND = 27.4686 ANGLE = 177.6905 DIHED = 78.7382 1-4 NB = 12.8502 1-4 EEL = -2432.5060 VDWAALS = 1957.1182 EELEC = -14598.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 399000 TIME(PS) = 798.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -11905.5881 EKtot = 2805.1628 EPtot = -14710.7509 BOND = 31.2200 ANGLE = 186.8597 DIHED = 75.9529 1-4 NB = 9.1926 1-4 EEL = -2423.1145 VDWAALS = 1960.8847 EELEC = -14551.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -11864.4439 EKtot = 2779.8782 EPtot = -14644.3221 BOND = 37.3243 ANGLE = 184.8809 DIHED = 83.1545 1-4 NB = 14.4805 1-4 EEL = -2439.9346 VDWAALS = 1962.6460 EELEC = -14486.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 401000 TIME(PS) = 802.000 TEMP(K) = 293.81 PRESS = 0.0 Etot = -11855.7694 EKtot = 2725.4348 EPtot = -14581.2043 BOND = 28.5246 ANGLE = 185.9491 DIHED = 74.8211 1-4 NB = 11.5929 1-4 EEL = -2430.7233 VDWAALS = 1840.0322 EELEC = -14291.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 402000 TIME(PS) = 804.000 TEMP(K) = 304.64 PRESS = 0.0 Etot = -11898.3950 EKtot = 2825.8689 EPtot = -14724.2639 BOND = 29.7101 ANGLE = 180.2996 DIHED = 78.0138 1-4 NB = 13.2365 1-4 EEL = -2442.4462 VDWAALS = 1889.0825 EELEC = -14472.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 403000 TIME(PS) = 806.000 TEMP(K) = 307.44 PRESS = 0.0 Etot = -11825.1221 EKtot = 2851.8579 EPtot = -14676.9800 BOND = 29.5538 ANGLE = 185.3530 DIHED = 81.6249 1-4 NB = 12.9535 1-4 EEL = -2445.9830 VDWAALS = 2010.8279 EELEC = -14551.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 404000 TIME(PS) = 808.000 TEMP(K) = 297.83 PRESS = 0.0 Etot = -12021.2788 EKtot = 2762.7595 EPtot = -14784.0384 BOND = 23.9705 ANGLE = 185.2441 DIHED = 73.9679 1-4 NB = 11.1221 1-4 EEL = -2438.4404 VDWAALS = 2014.7334 EELEC = -14654.6360 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -11822.8186 EKtot = 2801.5718 EPtot = -14624.3904 BOND = 26.8911 ANGLE = 196.1021 DIHED = 76.8365 1-4 NB = 12.8597 1-4 EEL = -2438.1517 VDWAALS = 1918.7802 EELEC = -14417.7083 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 406000 TIME(PS) = 812.000 TEMP(K) = 296.95 PRESS = 0.0 Etot = -11919.5112 EKtot = 2754.5320 EPtot = -14674.0432 BOND = 25.3886 ANGLE = 193.3885 DIHED = 79.7299 1-4 NB = 14.0842 1-4 EEL = -2436.9547 VDWAALS = 1956.2378 EELEC = -14505.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 407000 TIME(PS) = 814.000 TEMP(K) = 295.45 PRESS = 0.0 Etot = -11917.6328 EKtot = 2740.6584 EPtot = -14658.2912 BOND = 34.1675 ANGLE = 175.6084 DIHED = 81.0169 1-4 NB = 17.1908 1-4 EEL = -2447.8097 VDWAALS = 1998.7653 EELEC = -14517.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 408000 TIME(PS) = 816.000 TEMP(K) = 297.03 PRESS = 0.0 Etot = -11989.4620 EKtot = 2755.3015 EPtot = -14744.7635 BOND = 32.4007 ANGLE = 187.4350 DIHED = 79.3574 1-4 NB = 12.7190 1-4 EEL = -2425.8881 VDWAALS = 1901.9978 EELEC = -14532.7853 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 409000 TIME(PS) = 818.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -11922.3443 EKtot = 2793.0803 EPtot = -14715.4246 BOND = 30.8726 ANGLE = 182.4137 DIHED = 77.6658 1-4 NB = 15.5199 1-4 EEL = -2442.5541 VDWAALS = 1835.4386 EELEC = -14414.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 292.39 PRESS = 0.0 Etot = -11979.2796 EKtot = 2712.3127 EPtot = -14691.5923 BOND = 29.1352 ANGLE = 184.0671 DIHED = 76.8131 1-4 NB = 11.2674 1-4 EEL = -2437.8790 VDWAALS = 1979.6088 EELEC = -14534.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 411000 TIME(PS) = 822.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -11908.4156 EKtot = 2801.3757 EPtot = -14709.7913 BOND = 30.3450 ANGLE = 189.3297 DIHED = 81.4217 1-4 NB = 11.4648 1-4 EEL = -2443.7254 VDWAALS = 2010.0990 EELEC = -14588.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 412000 TIME(PS) = 824.000 TEMP(K) = 295.21 PRESS = 0.0 Etot = -11973.3704 EKtot = 2738.3840 EPtot = -14711.7544 BOND = 25.0319 ANGLE = 191.9423 DIHED = 75.6454 1-4 NB = 12.6535 1-4 EEL = -2445.6219 VDWAALS = 1914.5813 EELEC = -14485.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 413000 TIME(PS) = 826.000 TEMP(K) = 295.93 PRESS = 0.0 Etot = -11949.0501 EKtot = 2745.0830 EPtot = -14694.1332 BOND = 25.1426 ANGLE = 181.4943 DIHED = 78.1185 1-4 NB = 10.6483 1-4 EEL = -2437.0178 VDWAALS = 1957.5895 EELEC = -14510.1085 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 414000 TIME(PS) = 828.000 TEMP(K) = 309.19 PRESS = 0.0 Etot = -11859.8360 EKtot = 2868.0759 EPtot = -14727.9119 BOND = 30.2835 ANGLE = 183.7651 DIHED = 76.5997 1-4 NB = 16.8344 1-4 EEL = -2444.4574 VDWAALS = 1934.9068 EELEC = -14525.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 298.94 PRESS = 0.0 Etot = -11987.1784 EKtot = 2773.0676 EPtot = -14760.2460 BOND = 37.9227 ANGLE = 173.2299 DIHED = 75.8114 1-4 NB = 12.3299 1-4 EEL = -2437.6893 VDWAALS = 2010.2515 EELEC = -14632.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 416000 TIME(PS) = 832.000 TEMP(K) = 305.63 PRESS = 0.0 Etot = -11938.0217 EKtot = 2835.1082 EPtot = -14773.1299 BOND = 32.4424 ANGLE = 176.5902 DIHED = 80.3705 1-4 NB = 11.5676 1-4 EEL = -2430.9895 VDWAALS = 2043.6743 EELEC = -14686.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 417000 TIME(PS) = 834.000 TEMP(K) = 295.20 PRESS = 0.0 Etot = -12058.9195 EKtot = 2738.3667 EPtot = -14797.2862 BOND = 31.2005 ANGLE = 175.1088 DIHED = 80.0339 1-4 NB = 13.6638 1-4 EEL = -2443.1667 VDWAALS = 1879.6364 EELEC = -14533.7629 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 418000 TIME(PS) = 836.000 TEMP(K) = 297.22 PRESS = 0.0 Etot = -12015.1915 EKtot = 2757.0754 EPtot = -14772.2669 BOND = 35.3224 ANGLE = 193.2513 DIHED = 77.4711 1-4 NB = 10.9879 1-4 EEL = -2435.3096 VDWAALS = 2025.6876 EELEC = -14679.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 419000 TIME(PS) = 838.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -11890.6932 EKtot = 2789.6589 EPtot = -14680.3521 BOND = 29.2577 ANGLE = 189.6216 DIHED = 83.0702 1-4 NB = 15.4907 1-4 EEL = -2451.3351 VDWAALS = 1988.7995 EELEC = -14535.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 306.04 PRESS = 0.0 Etot = -11817.7927 EKtot = 2838.9001 EPtot = -14656.6929 BOND = 21.3108 ANGLE = 190.2093 DIHED = 81.6652 1-4 NB = 13.3450 1-4 EEL = -2440.8922 VDWAALS = 1903.1300 EELEC = -14425.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 421000 TIME(PS) = 842.000 TEMP(K) = 304.94 PRESS = 0.0 Etot = -11804.2655 EKtot = 2828.6479 EPtot = -14632.9135 BOND = 27.3991 ANGLE = 192.5767 DIHED = 83.7367 1-4 NB = 13.2710 1-4 EEL = -2441.8052 VDWAALS = 1909.2426 EELEC = -14417.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 422000 TIME(PS) = 844.000 TEMP(K) = 289.43 PRESS = 0.0 Etot = -11996.3505 EKtot = 2684.7820 EPtot = -14681.1325 BOND = 34.1913 ANGLE = 188.3736 DIHED = 77.8930 1-4 NB = 12.4719 1-4 EEL = -2435.0433 VDWAALS = 1958.2555 EELEC = -14517.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 423000 TIME(PS) = 846.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -11949.7878 EKtot = 2790.0459 EPtot = -14739.8337 BOND = 27.1833 ANGLE = 176.5729 DIHED = 76.5495 1-4 NB = 14.6037 1-4 EEL = -2436.7864 VDWAALS = 1958.2626 EELEC = -14556.2193 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 424000 TIME(PS) = 848.000 TEMP(K) = 306.61 PRESS = 0.0 Etot = -11938.8345 EKtot = 2844.1899 EPtot = -14783.0244 BOND = 32.1717 ANGLE = 183.7832 DIHED = 81.7863 1-4 NB = 13.2530 1-4 EEL = -2438.7794 VDWAALS = 1917.7827 EELEC = -14573.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 305.85 PRESS = 0.0 Etot = -11929.2984 EKtot = 2837.1023 EPtot = -14766.4007 BOND = 32.1317 ANGLE = 183.7021 DIHED = 79.3732 1-4 NB = 13.6837 1-4 EEL = -2445.1047 VDWAALS = 1997.2239 EELEC = -14627.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 426000 TIME(PS) = 852.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -11921.3836 EKtot = 2795.7913 EPtot = -14717.1749 BOND = 38.8204 ANGLE = 198.6373 DIHED = 75.7957 1-4 NB = 13.9619 1-4 EEL = -2446.4465 VDWAALS = 1947.8654 EELEC = -14545.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 427000 TIME(PS) = 854.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -11887.4850 EKtot = 2808.0371 EPtot = -14695.5221 BOND = 25.2678 ANGLE = 183.3299 DIHED = 79.4582 1-4 NB = 13.9874 1-4 EEL = -2435.8459 VDWAALS = 1857.5046 EELEC = -14419.2242 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 428000 TIME(PS) = 856.000 TEMP(K) = 297.65 PRESS = 0.0 Etot = -11874.2469 EKtot = 2761.0842 EPtot = -14635.3311 BOND = 27.7590 ANGLE = 187.3598 DIHED = 79.1835 1-4 NB = 10.8878 1-4 EEL = -2448.3004 VDWAALS = 1969.3633 EELEC = -14461.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 429000 TIME(PS) = 858.000 TEMP(K) = 299.07 PRESS = 0.0 Etot = -11890.3991 EKtot = 2774.2065 EPtot = -14664.6056 BOND = 43.3022 ANGLE = 171.8518 DIHED = 76.1477 1-4 NB = 12.3468 1-4 EEL = -2439.2522 VDWAALS = 1937.6078 EELEC = -14466.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -11819.5123 EKtot = 2809.5725 EPtot = -14629.0848 BOND = 27.8078 ANGLE = 189.1768 DIHED = 77.9801 1-4 NB = 13.9324 1-4 EEL = -2441.1896 VDWAALS = 1996.1923 EELEC = -14492.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 431000 TIME(PS) = 862.000 TEMP(K) = 308.87 PRESS = 0.0 Etot = -11819.0758 EKtot = 2865.1411 EPtot = -14684.2169 BOND = 35.2814 ANGLE = 188.2886 DIHED = 80.2490 1-4 NB = 13.8157 1-4 EEL = -2444.1208 VDWAALS = 1969.0224 EELEC = -14526.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 432000 TIME(PS) = 864.000 TEMP(K) = 304.82 PRESS = 0.0 Etot = -11842.7932 EKtot = 2827.5366 EPtot = -14670.3298 BOND = 28.6920 ANGLE = 177.6979 DIHED = 79.3955 1-4 NB = 14.2696 1-4 EEL = -2445.4249 VDWAALS = 1911.8615 EELEC = -14436.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 433000 TIME(PS) = 866.000 TEMP(K) = 299.05 PRESS = 0.0 Etot = -11871.9391 EKtot = 2774.0591 EPtot = -14645.9982 BOND = 27.7573 ANGLE = 184.1094 DIHED = 78.3420 1-4 NB = 13.6321 1-4 EEL = -2443.3928 VDWAALS = 2017.1620 EELEC = -14523.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 434000 TIME(PS) = 868.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -11842.1489 EKtot = 2807.9326 EPtot = -14650.0815 BOND = 25.4372 ANGLE = 189.3672 DIHED = 83.7365 1-4 NB = 13.5034 1-4 EEL = -2445.4257 VDWAALS = 2000.9959 EELEC = -14517.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -11888.3783 EKtot = 2805.0920 EPtot = -14693.4703 BOND = 37.0818 ANGLE = 186.9720 DIHED = 82.4377 1-4 NB = 15.7059 1-4 EEL = -2455.2807 VDWAALS = 1959.9604 EELEC = -14520.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 436000 TIME(PS) = 872.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -11782.5198 EKtot = 2800.6445 EPtot = -14583.1644 BOND = 24.2643 ANGLE = 184.8941 DIHED = 75.2087 1-4 NB = 12.6357 1-4 EEL = -2438.6440 VDWAALS = 1905.8080 EELEC = -14347.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 437000 TIME(PS) = 874.000 TEMP(K) = 291.64 PRESS = 0.0 Etot = -12069.0408 EKtot = 2705.3384 EPtot = -14774.3792 BOND = 30.7933 ANGLE = 180.7882 DIHED = 78.1962 1-4 NB = 14.2422 1-4 EEL = -2447.9668 VDWAALS = 1932.8439 EELEC = -14563.2762 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 438000 TIME(PS) = 876.000 TEMP(K) = 305.75 PRESS = 0.0 Etot = -11885.2432 EKtot = 2836.1777 EPtot = -14721.4209 BOND = 31.9763 ANGLE = 182.2897 DIHED = 77.9890 1-4 NB = 11.6828 1-4 EEL = -2442.5611 VDWAALS = 1941.3916 EELEC = -14524.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 439000 TIME(PS) = 878.000 TEMP(K) = 305.73 PRESS = 0.0 Etot = -11935.6662 EKtot = 2836.0156 EPtot = -14771.6818 BOND = 24.8552 ANGLE = 181.4923 DIHED = 77.6295 1-4 NB = 15.2944 1-4 EEL = -2448.9530 VDWAALS = 1993.3372 EELEC = -14615.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -11947.7881 EKtot = 2785.9460 EPtot = -14733.7341 BOND = 29.4118 ANGLE = 192.8970 DIHED = 81.6224 1-4 NB = 10.2159 1-4 EEL = -2436.3805 VDWAALS = 2025.9001 EELEC = -14637.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 441000 TIME(PS) = 882.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -11953.7817 EKtot = 2781.3804 EPtot = -14735.1620 BOND = 25.6398 ANGLE = 192.0053 DIHED = 81.6390 1-4 NB = 12.4837 1-4 EEL = -2445.1634 VDWAALS = 1900.0769 EELEC = -14501.8433 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 442000 TIME(PS) = 884.000 TEMP(K) = 307.87 PRESS = 0.0 Etot = -11966.8504 EKtot = 2855.9019 EPtot = -14822.7523 BOND = 25.7078 ANGLE = 184.3204 DIHED = 79.3310 1-4 NB = 11.9002 1-4 EEL = -2433.8502 VDWAALS = 2002.7480 EELEC = -14692.9095 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 443000 TIME(PS) = 886.000 TEMP(K) = 305.71 PRESS = 0.0 Etot = -11809.0445 EKtot = 2835.8574 EPtot = -14644.9019 BOND = 39.1425 ANGLE = 185.4661 DIHED = 78.2858 1-4 NB = 16.8383 1-4 EEL = -2453.8026 VDWAALS = 1937.6024 EELEC = -14448.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 444000 TIME(PS) = 888.000 TEMP(K) = 310.84 PRESS = 0.0 Etot = -11844.6352 EKtot = 2883.4260 EPtot = -14728.0613 BOND = 32.5616 ANGLE = 181.6578 DIHED = 81.8114 1-4 NB = 14.0739 1-4 EEL = -2446.2684 VDWAALS = 1972.0382 EELEC = -14563.9359 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 308.17 PRESS = 0.0 Etot = -11750.4850 EKtot = 2858.6057 EPtot = -14609.0907 BOND = 35.8436 ANGLE = 185.6139 DIHED = 83.5088 1-4 NB = 12.9006 1-4 EEL = -2441.9798 VDWAALS = 1927.8136 EELEC = -14412.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 446000 TIME(PS) = 892.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -11853.0348 EKtot = 2809.5447 EPtot = -14662.5795 BOND = 30.9510 ANGLE = 189.1676 DIHED = 81.7054 1-4 NB = 14.5012 1-4 EEL = -2438.9707 VDWAALS = 1892.3757 EELEC = -14432.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 447000 TIME(PS) = 894.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -11928.8737 EKtot = 2802.6670 EPtot = -14731.5407 BOND = 33.9480 ANGLE = 184.0822 DIHED = 83.1401 1-4 NB = 13.1448 1-4 EEL = -2432.1947 VDWAALS = 2041.4683 EELEC = -14655.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 448000 TIME(PS) = 896.000 TEMP(K) = 307.19 PRESS = 0.0 Etot = -11911.8206 EKtot = 2849.5686 EPtot = -14761.3892 BOND = 29.4385 ANGLE = 190.3965 DIHED = 77.6611 1-4 NB = 14.5620 1-4 EEL = -2448.4284 VDWAALS = 1986.3724 EELEC = -14611.3912 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 449000 TIME(PS) = 898.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -11964.6823 EKtot = 2779.9116 EPtot = -14744.5940 BOND = 32.0878 ANGLE = 184.9488 DIHED = 80.6178 1-4 NB = 13.7370 1-4 EEL = -2434.8637 VDWAALS = 1992.0769 EELEC = -14613.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -11939.9735 EKtot = 2776.5496 EPtot = -14716.5231 BOND = 32.0513 ANGLE = 187.9597 DIHED = 79.9832 1-4 NB = 13.5720 1-4 EEL = -2444.2842 VDWAALS = 1962.2902 EELEC = -14548.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 451000 TIME(PS) = 902.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -11913.5946 EKtot = 2809.7498 EPtot = -14723.3443 BOND = 31.3422 ANGLE = 188.4266 DIHED = 80.3007 1-4 NB = 14.0375 1-4 EEL = -2443.1258 VDWAALS = 1966.7389 EELEC = -14561.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 452000 TIME(PS) = 904.000 TEMP(K) = 294.45 PRESS = 0.0 Etot = -11969.6563 EKtot = 2731.3574 EPtot = -14701.0137 BOND = 26.2374 ANGLE = 189.9128 DIHED = 78.1668 1-4 NB = 12.2760 1-4 EEL = -2443.4744 VDWAALS = 1843.6468 EELEC = -14407.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 453000 TIME(PS) = 906.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -11924.7639 EKtot = 2778.0496 EPtot = -14702.8134 BOND = 33.3805 ANGLE = 192.6928 DIHED = 74.5109 1-4 NB = 14.6877 1-4 EEL = -2448.8647 VDWAALS = 1906.0272 EELEC = -14475.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 454000 TIME(PS) = 908.000 TEMP(K) = 305.49 PRESS = 0.0 Etot = -11816.3105 EKtot = 2833.8252 EPtot = -14650.1357 BOND = 31.2488 ANGLE = 190.6868 DIHED = 77.6981 1-4 NB = 13.0807 1-4 EEL = -2446.6517 VDWAALS = 1953.8090 EELEC = -14470.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = -11938.3688 EKtot = 2771.3074 EPtot = -14709.6762 BOND = 28.1351 ANGLE = 185.5255 DIHED = 81.2383 1-4 NB = 13.4922 1-4 EEL = -2442.2750 VDWAALS = 1852.0826 EELEC = -14427.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 456000 TIME(PS) = 912.000 TEMP(K) = 307.54 PRESS = 0.0 Etot = -11879.8858 EKtot = 2852.8230 EPtot = -14732.7088 BOND = 43.9404 ANGLE = 185.2206 DIHED = 76.3768 1-4 NB = 16.0339 1-4 EEL = -2441.9634 VDWAALS = 2018.3405 EELEC = -14630.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 457000 TIME(PS) = 914.000 TEMP(K) = 310.25 PRESS = 0.0 Etot = -11801.8560 EKtot = 2877.9487 EPtot = -14679.8048 BOND = 33.6885 ANGLE = 194.4326 DIHED = 78.6244 1-4 NB = 14.2740 1-4 EEL = -2450.0941 VDWAALS = 1981.4922 EELEC = -14532.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 458000 TIME(PS) = 916.000 TEMP(K) = 294.00 PRESS = 0.0 Etot = -12071.4777 EKtot = 2727.2144 EPtot = -14798.6920 BOND = 31.6897 ANGLE = 186.1900 DIHED = 77.4745 1-4 NB = 10.5818 1-4 EEL = -2430.1978 VDWAALS = 2089.8632 EELEC = -14764.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 459000 TIME(PS) = 918.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -11933.7510 EKtot = 2784.2559 EPtot = -14718.0068 BOND = 26.3448 ANGLE = 195.4159 DIHED = 79.9995 1-4 NB = 10.2654 1-4 EEL = -2427.1523 VDWAALS = 1863.8555 EELEC = -14466.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -11944.9781 EKtot = 2795.2107 EPtot = -14740.1888 BOND = 31.6440 ANGLE = 175.3785 DIHED = 81.1629 1-4 NB = 12.4623 1-4 EEL = -2437.0424 VDWAALS = 1984.3788 EELEC = -14588.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 461000 TIME(PS) = 922.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -11869.7191 EKtot = 2798.1375 EPtot = -14667.8566 BOND = 29.2233 ANGLE = 188.0443 DIHED = 80.5039 1-4 NB = 14.1795 1-4 EEL = -2457.8749 VDWAALS = 1837.6550 EELEC = -14359.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 462000 TIME(PS) = 924.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -11864.8340 EKtot = 2804.9355 EPtot = -14669.7696 BOND = 28.7701 ANGLE = 192.7857 DIHED = 79.4980 1-4 NB = 12.2987 1-4 EEL = -2438.0873 VDWAALS = 1945.9567 EELEC = -14490.9914 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 463000 TIME(PS) = 926.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -11966.3445 EKtot = 2787.3718 EPtot = -14753.7164 BOND = 26.1792 ANGLE = 190.6237 DIHED = 81.8826 1-4 NB = 12.8121 1-4 EEL = -2451.6623 VDWAALS = 1926.4673 EELEC = -14540.0188 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 464000 TIME(PS) = 928.000 TEMP(K) = 298.10 PRESS = 0.0 Etot = -11990.3560 EKtot = 2765.1975 EPtot = -14755.5535 BOND = 25.7693 ANGLE = 184.0871 DIHED = 79.3152 1-4 NB = 9.8725 1-4 EEL = -2440.4463 VDWAALS = 2106.7542 EELEC = -14720.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 305.10 PRESS = 0.0 Etot = -11878.9893 EKtot = 2830.1565 EPtot = -14709.1458 BOND = 30.9183 ANGLE = 194.1887 DIHED = 79.6079 1-4 NB = 14.3476 1-4 EEL = -2451.7634 VDWAALS = 2049.4694 EELEC = -14625.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 466000 TIME(PS) = 932.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -11971.0599 EKtot = 2779.0845 EPtot = -14750.1444 BOND = 30.4630 ANGLE = 180.3983 DIHED = 76.0080 1-4 NB = 15.0009 1-4 EEL = -2435.9381 VDWAALS = 1959.7395 EELEC = -14575.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 467000 TIME(PS) = 934.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -11982.1856 EKtot = 2816.4517 EPtot = -14798.6372 BOND = 37.2572 ANGLE = 191.5162 DIHED = 78.5403 1-4 NB = 15.5738 1-4 EEL = -2443.7310 VDWAALS = 2007.7965 EELEC = -14685.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 468000 TIME(PS) = 936.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -12073.7475 EKtot = 2819.9683 EPtot = -14893.7158 BOND = 35.8643 ANGLE = 197.1220 DIHED = 82.3540 1-4 NB = 12.7714 1-4 EEL = -2439.6077 VDWAALS = 1985.8330 EELEC = -14768.0526 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 469000 TIME(PS) = 938.000 TEMP(K) = 297.40 PRESS = 0.0 Etot = -12048.2815 EKtot = 2758.7612 EPtot = -14807.0427 BOND = 35.0965 ANGLE = 188.4107 DIHED = 82.5250 1-4 NB = 17.1870 1-4 EEL = -2446.4771 VDWAALS = 1991.7695 EELEC = -14675.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -11874.5362 EKtot = 2786.9102 EPtot = -14661.4463 BOND = 32.7909 ANGLE = 184.3546 DIHED = 86.6714 1-4 NB = 11.0175 1-4 EEL = -2436.7271 VDWAALS = 1988.5826 EELEC = -14528.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 471000 TIME(PS) = 942.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -11951.3190 EKtot = 2802.8064 EPtot = -14754.1254 BOND = 25.8107 ANGLE = 181.6763 DIHED = 72.3740 1-4 NB = 12.6141 1-4 EEL = -2430.1683 VDWAALS = 1899.5136 EELEC = -14515.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 472000 TIME(PS) = 944.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -11953.7751 EKtot = 2783.5984 EPtot = -14737.3735 BOND = 27.2287 ANGLE = 190.5091 DIHED = 75.8172 1-4 NB = 14.4164 1-4 EEL = -2431.5510 VDWAALS = 2023.3237 EELEC = -14637.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 473000 TIME(PS) = 946.000 TEMP(K) = 298.03 PRESS = 0.0 Etot = -12001.3992 EKtot = 2764.6160 EPtot = -14766.0152 BOND = 29.4810 ANGLE = 186.2392 DIHED = 80.0357 1-4 NB = 11.5798 1-4 EEL = -2424.4520 VDWAALS = 2069.2687 EELEC = -14718.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 474000 TIME(PS) = 948.000 TEMP(K) = 305.67 PRESS = 0.0 Etot = -11932.4631 EKtot = 2835.4312 EPtot = -14767.8943 BOND = 28.1044 ANGLE = 190.5300 DIHED = 78.8118 1-4 NB = 10.5975 1-4 EEL = -2431.0243 VDWAALS = 1932.0280 EELEC = -14576.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -11835.3893 EKtot = 2795.6243 EPtot = -14631.0135 BOND = 33.1171 ANGLE = 190.7676 DIHED = 78.7527 1-4 NB = 15.1391 1-4 EEL = -2438.1849 VDWAALS = 1924.8136 EELEC = -14435.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 476000 TIME(PS) = 952.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -11897.0644 EKtot = 2814.3560 EPtot = -14711.4203 BOND = 28.6283 ANGLE = 186.7226 DIHED = 78.2317 1-4 NB = 12.7954 1-4 EEL = -2436.5350 VDWAALS = 1988.0924 EELEC = -14569.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 477000 TIME(PS) = 954.000 TEMP(K) = 298.47 PRESS = 0.0 Etot = -11932.3715 EKtot = 2768.6331 EPtot = -14701.0046 BOND = 34.9493 ANGLE = 176.4062 DIHED = 80.5528 1-4 NB = 16.8985 1-4 EEL = -2452.3440 VDWAALS = 2019.5035 EELEC = -14576.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 478000 TIME(PS) = 956.000 TEMP(K) = 299.31 PRESS = 0.0 Etot = -11863.5517 EKtot = 2776.5034 EPtot = -14640.0551 BOND = 28.4596 ANGLE = 192.3200 DIHED = 77.0543 1-4 NB = 11.5416 1-4 EEL = -2427.8074 VDWAALS = 2045.5161 EELEC = -14567.1393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 479000 TIME(PS) = 958.000 TEMP(K) = 308.08 PRESS = 0.0 Etot = -11898.0381 EKtot = 2857.7793 EPtot = -14755.8174 BOND = 31.7568 ANGLE = 182.9876 DIHED = 76.8784 1-4 NB = 14.4819 1-4 EEL = -2438.4014 VDWAALS = 2092.6208 EELEC = -14716.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 292.50 PRESS = 0.0 Etot = -11962.8698 EKtot = 2713.3025 EPtot = -14676.1723 BOND = 39.7047 ANGLE = 179.8744 DIHED = 84.1398 1-4 NB = 15.0997 1-4 EEL = -2449.1218 VDWAALS = 1981.2215 EELEC = -14527.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 481000 TIME(PS) = 962.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -11820.4153 EKtot = 2810.6108 EPtot = -14631.0261 BOND = 26.9642 ANGLE = 188.4980 DIHED = 80.1593 1-4 NB = 14.4834 1-4 EEL = -2438.3912 VDWAALS = 1940.1229 EELEC = -14442.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 482000 TIME(PS) = 964.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -12018.0409 EKtot = 2797.5833 EPtot = -14815.6241 BOND = 23.2877 ANGLE = 177.0605 DIHED = 74.6032 1-4 NB = 10.1734 1-4 EEL = -2431.8884 VDWAALS = 1944.6468 EELEC = -14613.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 483000 TIME(PS) = 966.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -11928.8908 EKtot = 2785.1545 EPtot = -14714.0453 BOND = 30.6187 ANGLE = 189.1396 DIHED = 75.0917 1-4 NB = 12.4020 1-4 EEL = -2435.5243 VDWAALS = 2117.1585 EELEC = -14702.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 484000 TIME(PS) = 968.000 TEMP(K) = 296.46 PRESS = 0.0 Etot = -11903.0039 EKtot = 2750.0146 EPtot = -14653.0186 BOND = 30.8383 ANGLE = 194.2152 DIHED = 85.6273 1-4 NB = 14.9758 1-4 EEL = -2446.3347 VDWAALS = 1937.7991 EELEC = -14470.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -11773.5121 EKtot = 2824.3735 EPtot = -14597.8856 BOND = 41.5692 ANGLE = 188.1599 DIHED = 78.7344 1-4 NB = 13.3702 1-4 EEL = -2441.6592 VDWAALS = 1977.1208 EELEC = -14455.1810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 486000 TIME(PS) = 972.000 TEMP(K) = 296.61 PRESS = 0.0 Etot = -11923.9317 EKtot = 2751.4226 EPtot = -14675.3543 BOND = 39.3599 ANGLE = 180.7467 DIHED = 86.1228 1-4 NB = 15.2668 1-4 EEL = -2450.3230 VDWAALS = 1911.0042 EELEC = -14457.5318 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 487000 TIME(PS) = 974.000 TEMP(K) = 296.43 PRESS = 0.0 Etot = -11885.6315 EKtot = 2749.7354 EPtot = -14635.3669 BOND = 31.1168 ANGLE = 187.6865 DIHED = 77.4601 1-4 NB = 12.1520 1-4 EEL = -2450.2089 VDWAALS = 1957.3197 EELEC = -14450.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 488000 TIME(PS) = 976.000 TEMP(K) = 305.74 PRESS = 0.0 Etot = -11707.2005 EKtot = 2836.0745 EPtot = -14543.2749 BOND = 25.7135 ANGLE = 185.7998 DIHED = 81.0624 1-4 NB = 14.4319 1-4 EEL = -2448.5340 VDWAALS = 2010.7349 EELEC = -14412.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 489000 TIME(PS) = 978.000 TEMP(K) = 297.60 PRESS = 0.0 Etot = -11953.8505 EKtot = 2760.6121 EPtot = -14714.4625 BOND = 29.8746 ANGLE = 176.6468 DIHED = 80.0080 1-4 NB = 13.3091 1-4 EEL = -2445.1563 VDWAALS = 1882.6269 EELEC = -14451.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -11875.0839 EKtot = 2804.1187 EPtot = -14679.2026 BOND = 32.6998 ANGLE = 195.4191 DIHED = 80.6984 1-4 NB = 13.4709 1-4 EEL = -2430.5386 VDWAALS = 2028.7480 EELEC = -14599.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 491000 TIME(PS) = 982.000 TEMP(K) = 305.63 PRESS = 0.0 Etot = -11908.6735 EKtot = 2835.0591 EPtot = -14743.7325 BOND = 31.9538 ANGLE = 172.6038 DIHED = 78.2280 1-4 NB = 14.0859 1-4 EEL = -2442.5764 VDWAALS = 2019.2167 EELEC = -14617.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 492000 TIME(PS) = 984.000 TEMP(K) = 295.47 PRESS = 0.0 Etot = -11975.1015 EKtot = 2740.8867 EPtot = -14715.9882 BOND = 29.0167 ANGLE = 185.3921 DIHED = 78.2574 1-4 NB = 11.4070 1-4 EEL = -2439.8537 VDWAALS = 1945.8999 EELEC = -14526.1076 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 493000 TIME(PS) = 986.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -11881.1498 EKtot = 2806.9500 EPtot = -14688.0998 BOND = 40.9160 ANGLE = 182.8729 DIHED = 79.2730 1-4 NB = 14.2327 1-4 EEL = -2441.5786 VDWAALS = 1946.1944 EELEC = -14510.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 494000 TIME(PS) = 988.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -11862.5868 EKtot = 2815.5896 EPtot = -14678.1764 BOND = 30.0175 ANGLE = 186.2779 DIHED = 77.3351 1-4 NB = 12.6785 1-4 EEL = -2444.2678 VDWAALS = 1901.5439 EELEC = -14441.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 294.69 PRESS = 0.0 Etot = -11940.5526 EKtot = 2733.6172 EPtot = -14674.1698 BOND = 35.5852 ANGLE = 187.6118 DIHED = 84.5993 1-4 NB = 15.1397 1-4 EEL = -2457.1221 VDWAALS = 1908.5408 EELEC = -14448.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 496000 TIME(PS) = 992.000 TEMP(K) = 296.36 PRESS = 0.0 Etot = -11929.7163 EKtot = 2749.0969 EPtot = -14678.8132 BOND = 32.8651 ANGLE = 184.9515 DIHED = 80.4985 1-4 NB = 11.2174 1-4 EEL = -2441.2897 VDWAALS = 1994.2436 EELEC = -14541.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 497000 TIME(PS) = 994.000 TEMP(K) = 298.23 PRESS = 0.0 Etot = -11850.9506 EKtot = 2766.4197 EPtot = -14617.3703 BOND = 31.0411 ANGLE = 190.7019 DIHED = 75.5121 1-4 NB = 10.9563 1-4 EEL = -2421.7109 VDWAALS = 1899.9267 EELEC = -14403.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 498000 TIME(PS) = 996.000 TEMP(K) = 296.76 PRESS = 0.0 Etot = -11883.3651 EKtot = 2752.8081 EPtot = -14636.1732 BOND = 35.3854 ANGLE = 176.9087 DIHED = 78.7266 1-4 NB = 14.0464 1-4 EEL = -2452.5382 VDWAALS = 1862.9789 EELEC = -14351.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 499000 TIME(PS) = 998.000 TEMP(K) = 292.20 PRESS = 0.0 Etot = -11942.7015 EKtot = 2710.5393 EPtot = -14653.2408 BOND = 35.8386 ANGLE = 182.4192 DIHED = 77.8095 1-4 NB = 15.3697 1-4 EEL = -2441.9479 VDWAALS = 2027.8750 EELEC = -14550.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -11936.4571 EKtot = 2783.1926 EPtot = -14719.6498 BOND = 33.1544 ANGLE = 183.8365 DIHED = 80.2231 1-4 NB = 15.0125 1-4 EEL = -2451.4874 VDWAALS = 1969.5543 EELEC = -14549.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 501000 TIME(PS) = 1002.000 TEMP(K) = 308.14 PRESS = 0.0 Etot = -11899.1280 EKtot = 2858.3672 EPtot = -14757.4952 BOND = 31.3753 ANGLE = 185.2639 DIHED = 80.9830 1-4 NB = 13.2159 1-4 EEL = -2453.4059 VDWAALS = 2003.2878 EELEC = -14618.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 502000 TIME(PS) = 1004.000 TEMP(K) = 297.48 PRESS = 0.0 Etot = -12022.6775 EKtot = 2759.5029 EPtot = -14782.1804 BOND = 26.9234 ANGLE = 187.3904 DIHED = 84.8977 1-4 NB = 15.0441 1-4 EEL = -2443.7775 VDWAALS = 1986.4771 EELEC = -14639.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 503000 TIME(PS) = 1006.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -11905.3226 EKtot = 2788.3564 EPtot = -14693.6790 BOND = 34.7916 ANGLE = 185.6054 DIHED = 80.1097 1-4 NB = 15.3182 1-4 EEL = -2443.0562 VDWAALS = 1914.9199 EELEC = -14481.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 504000 TIME(PS) = 1008.000 TEMP(K) = 295.22 PRESS = 0.0 Etot = -11861.0646 EKtot = 2738.5510 EPtot = -14599.6156 BOND = 32.4906 ANGLE = 182.1018 DIHED = 79.2057 1-4 NB = 13.8710 1-4 EEL = -2440.8860 VDWAALS = 1881.7438 EELEC = -14348.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 294.89 PRESS = 0.0 Etot = -12017.9619 EKtot = 2735.4224 EPtot = -14753.3842 BOND = 34.5266 ANGLE = 183.5431 DIHED = 78.7728 1-4 NB = 13.0617 1-4 EEL = -2439.0677 VDWAALS = 1998.1550 EELEC = -14622.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 506000 TIME(PS) = 1012.000 TEMP(K) = 299.58 PRESS = 0.0 Etot = -12008.1313 EKtot = 2778.9963 EPtot = -14787.1277 BOND = 28.7249 ANGLE = 190.0155 DIHED = 80.1893 1-4 NB = 16.1653 1-4 EEL = -2457.8838 VDWAALS = 2029.2127 EELEC = -14673.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 507000 TIME(PS) = 1014.000 TEMP(K) = 298.63 PRESS = 0.0 Etot = -11935.0211 EKtot = 2770.1699 EPtot = -14705.1910 BOND = 29.7968 ANGLE = 195.3656 DIHED = 83.3508 1-4 NB = 14.7622 1-4 EEL = -2444.3133 VDWAALS = 1921.6133 EELEC = -14505.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 508000 TIME(PS) = 1016.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -11926.8515 EKtot = 2801.5640 EPtot = -14728.4155 BOND = 34.9615 ANGLE = 194.3140 DIHED = 81.6576 1-4 NB = 14.6033 1-4 EEL = -2450.9073 VDWAALS = 1881.9754 EELEC = -14485.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 509000 TIME(PS) = 1018.000 TEMP(K) = 297.18 PRESS = 0.0 Etot = -11933.1113 EKtot = 2756.7405 EPtot = -14689.8518 BOND = 32.5071 ANGLE = 177.6885 DIHED = 77.4142 1-4 NB = 13.9575 1-4 EEL = -2449.6088 VDWAALS = 2003.8321 EELEC = -14545.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -11877.1140 EKtot = 2822.9800 EPtot = -14700.0940 BOND = 38.0322 ANGLE = 194.1343 DIHED = 83.7311 1-4 NB = 12.2125 1-4 EEL = -2437.3229 VDWAALS = 2026.4444 EELEC = -14617.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 511000 TIME(PS) = 1022.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -12002.8797 EKtot = 2780.6650 EPtot = -14783.5447 BOND = 28.1911 ANGLE = 182.2592 DIHED = 76.9963 1-4 NB = 14.1621 1-4 EEL = -2452.5791 VDWAALS = 1998.5193 EELEC = -14631.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 512000 TIME(PS) = 1024.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -12070.5396 EKtot = 2795.5378 EPtot = -14866.0774 BOND = 36.9919 ANGLE = 184.5778 DIHED = 75.1101 1-4 NB = 13.0337 1-4 EEL = -2445.9381 VDWAALS = 2024.3090 EELEC = -14754.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 513000 TIME(PS) = 1026.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -11912.8588 EKtot = 2815.2686 EPtot = -14728.1274 BOND = 33.1197 ANGLE = 193.8998 DIHED = 80.2711 1-4 NB = 13.3105 1-4 EEL = -2451.4529 VDWAALS = 2007.0692 EELEC = -14604.3448 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 514000 TIME(PS) = 1028.000 TEMP(K) = 296.23 PRESS = 0.0 Etot = -11958.3366 EKtot = 2747.8840 EPtot = -14706.2207 BOND = 33.0626 ANGLE = 194.5843 DIHED = 79.0003 1-4 NB = 12.5776 1-4 EEL = -2436.2778 VDWAALS = 2006.3534 EELEC = -14595.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 299.09 PRESS = 0.0 Etot = -11987.7539 EKtot = 2774.4590 EPtot = -14762.2129 BOND = 31.8787 ANGLE = 175.1231 DIHED = 79.4012 1-4 NB = 12.4200 1-4 EEL = -2448.8401 VDWAALS = 2018.0581 EELEC = -14630.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 516000 TIME(PS) = 1032.000 TEMP(K) = 297.94 PRESS = 0.0 Etot = -12012.8995 EKtot = 2763.7571 EPtot = -14776.6566 BOND = 33.1166 ANGLE = 186.8520 DIHED = 80.5507 1-4 NB = 13.5633 1-4 EEL = -2442.8338 VDWAALS = 1902.0131 EELEC = -14549.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 517000 TIME(PS) = 1034.000 TEMP(K) = 306.88 PRESS = 0.0 Etot = -11902.7209 EKtot = 2846.6685 EPtot = -14749.3894 BOND = 39.0148 ANGLE = 177.9645 DIHED = 77.1684 1-4 NB = 12.6712 1-4 EEL = -2432.8885 VDWAALS = 2001.8100 EELEC = -14625.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 518000 TIME(PS) = 1036.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -11915.2679 EKtot = 2800.2734 EPtot = -14715.5413 BOND = 29.9129 ANGLE = 174.8879 DIHED = 81.3442 1-4 NB = 15.6646 1-4 EEL = -2451.9258 VDWAALS = 1979.0271 EELEC = -14544.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 519000 TIME(PS) = 1038.000 TEMP(K) = 305.95 PRESS = 0.0 Etot = -11873.7319 EKtot = 2838.1025 EPtot = -14711.8344 BOND = 21.0061 ANGLE = 191.0311 DIHED = 77.2190 1-4 NB = 13.4945 1-4 EEL = -2453.8027 VDWAALS = 1970.1600 EELEC = -14530.9424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 304.45 PRESS = 0.0 Etot = -11852.6812 EKtot = 2824.1587 EPtot = -14676.8399 BOND = 30.6512 ANGLE = 184.6084 DIHED = 79.1117 1-4 NB = 12.8756 1-4 EEL = -2447.4397 VDWAALS = 1996.6094 EELEC = -14533.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 521000 TIME(PS) = 1042.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -11870.7321 EKtot = 2808.0122 EPtot = -14678.7443 BOND = 24.2314 ANGLE = 193.4717 DIHED = 84.5973 1-4 NB = 13.5472 1-4 EEL = -2453.9862 VDWAALS = 1933.5463 EELEC = -14474.1518 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 522000 TIME(PS) = 1044.000 TEMP(K) = 296.31 PRESS = 0.0 Etot = -11964.6342 EKtot = 2748.5964 EPtot = -14713.2307 BOND = 30.3669 ANGLE = 185.0019 DIHED = 74.7928 1-4 NB = 14.6973 1-4 EEL = -2444.4282 VDWAALS = 2069.0197 EELEC = -14642.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 523000 TIME(PS) = 1046.000 TEMP(K) = 312.30 PRESS = 0.0 Etot = -11827.5239 EKtot = 2896.9578 EPtot = -14724.4817 BOND = 29.9639 ANGLE = 191.5151 DIHED = 81.9217 1-4 NB = 16.0551 1-4 EEL = -2440.9347 VDWAALS = 2058.5295 EELEC = -14661.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 524000 TIME(PS) = 1048.000 TEMP(K) = 299.07 PRESS = 0.0 Etot = -11848.3092 EKtot = 2774.1924 EPtot = -14622.5016 BOND = 23.4540 ANGLE = 187.8967 DIHED = 76.2901 1-4 NB = 11.5355 1-4 EEL = -2437.6691 VDWAALS = 1906.8977 EELEC = -14390.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -11912.5576 EKtot = 2787.1394 EPtot = -14699.6971 BOND = 30.1670 ANGLE = 180.8117 DIHED = 77.7547 1-4 NB = 11.7825 1-4 EEL = -2448.6697 VDWAALS = 1997.9497 EELEC = -14549.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 526000 TIME(PS) = 1052.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -11839.5124 EKtot = 2814.1709 EPtot = -14653.6833 BOND = 26.0942 ANGLE = 189.0358 DIHED = 76.5468 1-4 NB = 13.1102 1-4 EEL = -2448.7808 VDWAALS = 2004.0715 EELEC = -14513.7611 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 527000 TIME(PS) = 1054.000 TEMP(K) = 296.27 PRESS = 0.0 Etot = -11954.8105 EKtot = 2748.2625 EPtot = -14703.0730 BOND = 35.4774 ANGLE = 178.9850 DIHED = 79.0091 1-4 NB = 15.3198 1-4 EEL = -2454.6641 VDWAALS = 1971.7827 EELEC = -14528.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 528000 TIME(PS) = 1056.000 TEMP(K) = 308.43 PRESS = 0.0 Etot = -11876.4715 EKtot = 2861.0317 EPtot = -14737.5032 BOND = 30.2165 ANGLE = 178.0552 DIHED = 74.2086 1-4 NB = 11.2455 1-4 EEL = -2433.2009 VDWAALS = 1969.3157 EELEC = -14567.3438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 529000 TIME(PS) = 1058.000 TEMP(K) = 292.34 PRESS = 0.0 Etot = -11986.1748 EKtot = 2711.8052 EPtot = -14697.9799 BOND = 23.0256 ANGLE = 186.3322 DIHED = 80.5708 1-4 NB = 14.7564 1-4 EEL = -2447.6035 VDWAALS = 2003.4329 EELEC = -14558.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -12025.2273 EKtot = 2798.8044 EPtot = -14824.0317 BOND = 32.8517 ANGLE = 188.7621 DIHED = 75.6980 1-4 NB = 13.1558 1-4 EEL = -2431.7518 VDWAALS = 2142.1936 EELEC = -14844.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 531000 TIME(PS) = 1062.000 TEMP(K) = 298.32 PRESS = 0.0 Etot = -12003.1446 EKtot = 2767.3149 EPtot = -14770.4596 BOND = 27.8961 ANGLE = 182.3611 DIHED = 76.7242 1-4 NB = 14.1829 1-4 EEL = -2442.1353 VDWAALS = 1963.9553 EELEC = -14593.4439 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 532000 TIME(PS) = 1064.000 TEMP(K) = 306.17 PRESS = 0.0 Etot = -11861.2549 EKtot = 2840.0796 EPtot = -14701.3345 BOND = 24.8522 ANGLE = 185.5106 DIHED = 80.3672 1-4 NB = 12.7544 1-4 EEL = -2442.3249 VDWAALS = 2024.0890 EELEC = -14586.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 533000 TIME(PS) = 1066.000 TEMP(K) = 291.96 PRESS = 0.0 Etot = -11998.4733 EKtot = 2708.2625 EPtot = -14706.7358 BOND = 27.2551 ANGLE = 187.8596 DIHED = 78.5734 1-4 NB = 12.7726 1-4 EEL = -2440.4063 VDWAALS = 1966.8723 EELEC = -14539.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 534000 TIME(PS) = 1068.000 TEMP(K) = 306.33 PRESS = 0.0 Etot = -11924.1766 EKtot = 2841.5469 EPtot = -14765.7235 BOND = 28.9439 ANGLE = 181.5828 DIHED = 75.2450 1-4 NB = 14.3212 1-4 EEL = -2451.5699 VDWAALS = 2027.5900 EELEC = -14641.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -11944.6274 EKtot = 2785.7227 EPtot = -14730.3501 BOND = 36.2558 ANGLE = 190.4871 DIHED = 78.8472 1-4 NB = 13.2666 1-4 EEL = -2446.2833 VDWAALS = 1940.5162 EELEC = -14543.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 536000 TIME(PS) = 1072.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -11891.2677 EKtot = 2811.8601 EPtot = -14703.1278 BOND = 34.2765 ANGLE = 191.4988 DIHED = 78.1442 1-4 NB = 14.4841 1-4 EEL = -2450.1431 VDWAALS = 1993.3850 EELEC = -14564.7732 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 537000 TIME(PS) = 1074.000 TEMP(K) = 293.66 PRESS = 0.0 Etot = -11874.6560 EKtot = 2724.0671 EPtot = -14598.7232 BOND = 32.0295 ANGLE = 195.8476 DIHED = 74.4622 1-4 NB = 15.2068 1-4 EEL = -2454.1094 VDWAALS = 1892.7505 EELEC = -14354.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 538000 TIME(PS) = 1076.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -11891.6635 EKtot = 2805.4260 EPtot = -14697.0895 BOND = 29.6587 ANGLE = 175.1482 DIHED = 80.0712 1-4 NB = 15.4532 1-4 EEL = -2442.6539 VDWAALS = 1953.7060 EELEC = -14508.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 539000 TIME(PS) = 1078.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -11829.5642 EKtot = 2797.5203 EPtot = -14627.0845 BOND = 40.3621 ANGLE = 185.6937 DIHED = 74.7675 1-4 NB = 15.1971 1-4 EEL = -2444.5377 VDWAALS = 1913.7851 EELEC = -14412.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 296.30 PRESS = 0.0 Etot = -11923.3966 EKtot = 2748.5071 EPtot = -14671.9037 BOND = 31.1530 ANGLE = 197.2116 DIHED = 76.1026 1-4 NB = 12.7610 1-4 EEL = -2442.7191 VDWAALS = 2053.4388 EELEC = -14599.8516 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 541000 TIME(PS) = 1082.000 TEMP(K) = 294.31 PRESS = 0.0 Etot = -12000.8362 EKtot = 2730.0454 EPtot = -14730.8816 BOND = 39.2253 ANGLE = 180.6964 DIHED = 79.3045 1-4 NB = 10.8479 1-4 EEL = -2442.2600 VDWAALS = 1947.2221 EELEC = -14545.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 542000 TIME(PS) = 1084.000 TEMP(K) = 296.45 PRESS = 0.0 Etot = -11917.7323 EKtot = 2749.9143 EPtot = -14667.6466 BOND = 28.2668 ANGLE = 185.9314 DIHED = 80.6460 1-4 NB = 17.0475 1-4 EEL = -2441.0809 VDWAALS = 1979.1695 EELEC = -14517.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 543000 TIME(PS) = 1086.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -11945.7719 EKtot = 2811.0435 EPtot = -14756.8153 BOND = 32.8311 ANGLE = 181.2853 DIHED = 76.0165 1-4 NB = 13.2201 1-4 EEL = -2451.8371 VDWAALS = 2019.9432 EELEC = -14628.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 544000 TIME(PS) = 1088.000 TEMP(K) = 306.07 PRESS = 0.0 Etot = -11906.9862 EKtot = 2839.1599 EPtot = -14746.1461 BOND = 37.8274 ANGLE = 175.7097 DIHED = 75.8721 1-4 NB = 12.9625 1-4 EEL = -2448.2399 VDWAALS = 2008.5579 EELEC = -14608.8358 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -11967.8356 EKtot = 2807.4614 EPtot = -14775.2970 BOND = 28.6180 ANGLE = 179.5393 DIHED = 79.4058 1-4 NB = 12.2232 1-4 EEL = -2419.0197 VDWAALS = 2048.4953 EELEC = -14704.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 546000 TIME(PS) = 1092.000 TEMP(K) = 293.79 PRESS = 0.0 Etot = -11974.9640 EKtot = 2725.2183 EPtot = -14700.1823 BOND = 27.9970 ANGLE = 178.6646 DIHED = 73.0285 1-4 NB = 10.0738 1-4 EEL = -2427.0490 VDWAALS = 1907.5984 EELEC = -14470.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 547000 TIME(PS) = 1094.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -11883.4220 EKtot = 2786.4111 EPtot = -14669.8332 BOND = 34.5456 ANGLE = 182.9970 DIHED = 80.5329 1-4 NB = 13.4992 1-4 EEL = -2442.9699 VDWAALS = 1997.5075 EELEC = -14535.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 548000 TIME(PS) = 1096.000 TEMP(K) = 293.76 PRESS = 0.0 Etot = -11965.6983 EKtot = 2725.0090 EPtot = -14690.7073 BOND = 41.6569 ANGLE = 176.3973 DIHED = 79.7307 1-4 NB = 13.2453 1-4 EEL = -2434.5042 VDWAALS = 1878.9988 EELEC = -14446.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 549000 TIME(PS) = 1098.000 TEMP(K) = 297.85 PRESS = 0.0 Etot = -11975.7741 EKtot = 2762.9624 EPtot = -14738.7365 BOND = 27.7782 ANGLE = 196.3495 DIHED = 76.0075 1-4 NB = 13.2980 1-4 EEL = -2444.2873 VDWAALS = 1996.7179 EELEC = -14604.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -11981.6965 EKtot = 2783.3542 EPtot = -14765.0507 BOND = 34.9095 ANGLE = 179.7126 DIHED = 76.8126 1-4 NB = 11.7878 1-4 EEL = -2439.3089 VDWAALS = 1919.0898 EELEC = -14548.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 551000 TIME(PS) = 1102.000 TEMP(K) = 306.19 PRESS = 0.0 Etot = -11874.3754 EKtot = 2840.2834 EPtot = -14714.6589 BOND = 30.7384 ANGLE = 180.5088 DIHED = 79.5466 1-4 NB = 13.1903 1-4 EEL = -2444.6429 VDWAALS = 2016.5144 EELEC = -14590.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 552000 TIME(PS) = 1104.000 TEMP(K) = 297.62 PRESS = 0.0 Etot = -11888.7190 EKtot = 2760.7639 EPtot = -14649.4830 BOND = 30.5195 ANGLE = 189.0775 DIHED = 78.5883 1-4 NB = 14.9482 1-4 EEL = -2443.6823 VDWAALS = 1846.4134 EELEC = -14365.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 553000 TIME(PS) = 1106.000 TEMP(K) = 297.35 PRESS = 0.0 Etot = -11949.3175 EKtot = 2758.2810 EPtot = -14707.5985 BOND = 30.6025 ANGLE = 181.8033 DIHED = 84.5445 1-4 NB = 14.1154 1-4 EEL = -2449.4293 VDWAALS = 1972.0437 EELEC = -14541.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 554000 TIME(PS) = 1108.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -11997.4485 EKtot = 2798.6165 EPtot = -14796.0649 BOND = 28.4938 ANGLE = 181.2177 DIHED = 80.9291 1-4 NB = 13.5767 1-4 EEL = -2441.1516 VDWAALS = 1931.0085 EELEC = -14590.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -11906.3374 EKtot = 2820.9236 EPtot = -14727.2610 BOND = 27.0771 ANGLE = 181.2856 DIHED = 80.2751 1-4 NB = 12.3297 1-4 EEL = -2431.6615 VDWAALS = 1945.8424 EELEC = -14542.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 556000 TIME(PS) = 1112.000 TEMP(K) = 290.44 PRESS = 0.0 Etot = -11984.4313 EKtot = 2694.1743 EPtot = -14678.6056 BOND = 36.7089 ANGLE = 189.1448 DIHED = 79.2458 1-4 NB = 16.1449 1-4 EEL = -2456.3138 VDWAALS = 1966.6963 EELEC = -14510.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 557000 TIME(PS) = 1114.000 TEMP(K) = 297.27 PRESS = 0.0 Etot = -12031.5108 EKtot = 2757.5208 EPtot = -14789.0315 BOND = 35.0867 ANGLE = 181.0016 DIHED = 83.9733 1-4 NB = 12.4961 1-4 EEL = -2451.5682 VDWAALS = 2082.0811 EELEC = -14732.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 558000 TIME(PS) = 1116.000 TEMP(K) = 290.03 PRESS = 0.0 Etot = -12122.1263 EKtot = 2690.3359 EPtot = -14812.4622 BOND = 33.6086 ANGLE = 182.3830 DIHED = 81.4569 1-4 NB = 10.8846 1-4 EEL = -2436.6978 VDWAALS = 1935.2055 EELEC = -14619.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 559000 TIME(PS) = 1118.000 TEMP(K) = 290.20 PRESS = 0.0 Etot = -12059.9643 EKtot = 2691.9636 EPtot = -14751.9279 BOND = 27.9842 ANGLE = 176.4087 DIHED = 75.8963 1-4 NB = 13.1595 1-4 EEL = -2442.9723 VDWAALS = 1961.8957 EELEC = -14564.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -11992.5600 EKtot = 2779.7800 EPtot = -14772.3400 BOND = 28.9379 ANGLE = 188.4321 DIHED = 81.8502 1-4 NB = 14.3130 1-4 EEL = -2431.6962 VDWAALS = 2001.8257 EELEC = -14656.0028 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 561000 TIME(PS) = 1122.000 TEMP(K) = 306.57 PRESS = 0.0 Etot = -11868.1872 EKtot = 2843.8074 EPtot = -14711.9946 BOND = 31.3162 ANGLE = 188.6069 DIHED = 78.9303 1-4 NB = 12.0442 1-4 EEL = -2437.7782 VDWAALS = 2070.9556 EELEC = -14656.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 562000 TIME(PS) = 1124.000 TEMP(K) = 304.59 PRESS = 0.0 Etot = -11929.7588 EKtot = 2825.4026 EPtot = -14755.1614 BOND = 29.4658 ANGLE = 180.0496 DIHED = 82.6239 1-4 NB = 11.7790 1-4 EEL = -2439.8946 VDWAALS = 1987.6776 EELEC = -14606.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 563000 TIME(PS) = 1126.000 TEMP(K) = 299.46 PRESS = 0.0 Etot = -11916.9261 EKtot = 2777.8889 EPtot = -14694.8150 BOND = 30.1542 ANGLE = 181.4871 DIHED = 78.4981 1-4 NB = 14.5913 1-4 EEL = -2450.0909 VDWAALS = 1975.7481 EELEC = -14525.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 564000 TIME(PS) = 1128.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -11926.8118 EKtot = 2790.8848 EPtot = -14717.6966 BOND = 31.2520 ANGLE = 180.4136 DIHED = 83.2292 1-4 NB = 11.2901 1-4 EEL = -2442.4984 VDWAALS = 1961.4668 EELEC = -14542.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -11895.6004 EKtot = 2782.3423 EPtot = -14677.9427 BOND = 31.8924 ANGLE = 180.4062 DIHED = 80.3979 1-4 NB = 11.9915 1-4 EEL = -2437.7302 VDWAALS = 1994.6401 EELEC = -14539.5408 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 566000 TIME(PS) = 1132.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -11882.2364 EKtot = 2809.4714 EPtot = -14691.7078 BOND = 29.7982 ANGLE = 179.5918 DIHED = 80.3082 1-4 NB = 11.5008 1-4 EEL = -2438.8184 VDWAALS = 1908.2167 EELEC = -14462.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 567000 TIME(PS) = 1134.000 TEMP(K) = 304.56 PRESS = 0.0 Etot = -11865.3189 EKtot = 2825.2073 EPtot = -14690.5262 BOND = 27.2849 ANGLE = 185.0389 DIHED = 79.2329 1-4 NB = 12.2425 1-4 EEL = -2433.4751 VDWAALS = 1916.5163 EELEC = -14477.3666 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 568000 TIME(PS) = 1136.000 TEMP(K) = 304.56 PRESS = 0.0 Etot = -11855.9564 EKtot = 2825.1990 EPtot = -14681.1554 BOND = 28.7920 ANGLE = 186.7238 DIHED = 75.3675 1-4 NB = 10.4729 1-4 EEL = -2438.6903 VDWAALS = 1875.9309 EELEC = -14419.7522 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 569000 TIME(PS) = 1138.000 TEMP(K) = 296.45 PRESS = 0.0 Etot = -11906.0641 EKtot = 2749.9338 EPtot = -14655.9979 BOND = 33.8938 ANGLE = 185.0605 DIHED = 78.4381 1-4 NB = 12.7569 1-4 EEL = -2440.2255 VDWAALS = 1895.2853 EELEC = -14421.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 306.55 PRESS = 0.0 Etot = -11859.5955 EKtot = 2843.6396 EPtot = -14703.2352 BOND = 31.2135 ANGLE = 187.4580 DIHED = 80.3807 1-4 NB = 13.7447 1-4 EEL = -2444.3803 VDWAALS = 1900.2574 EELEC = -14471.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 571000 TIME(PS) = 1142.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -11923.8554 EKtot = 2809.4717 EPtot = -14733.3271 BOND = 35.9623 ANGLE = 179.3462 DIHED = 83.1565 1-4 NB = 15.6992 1-4 EEL = -2457.1260 VDWAALS = 2054.8586 EELEC = -14645.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 572000 TIME(PS) = 1144.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -11979.9696 EKtot = 2783.2788 EPtot = -14763.2484 BOND = 39.8696 ANGLE = 182.0105 DIHED = 78.4956 1-4 NB = 14.4744 1-4 EEL = -2453.7127 VDWAALS = 1941.1589 EELEC = -14565.5448 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 573000 TIME(PS) = 1146.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -12016.8824 EKtot = 2797.6865 EPtot = -14814.5690 BOND = 26.9125 ANGLE = 179.1528 DIHED = 81.6114 1-4 NB = 13.9281 1-4 EEL = -2462.3967 VDWAALS = 1910.8194 EELEC = -14564.5964 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 574000 TIME(PS) = 1148.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -11973.9244 EKtot = 2781.8962 EPtot = -14755.8206 BOND = 28.5063 ANGLE = 197.4001 DIHED = 80.1657 1-4 NB = 14.6147 1-4 EEL = -2454.5016 VDWAALS = 2024.2347 EELEC = -14646.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -12008.9835 EKtot = 2798.4878 EPtot = -14807.4713 BOND = 23.4451 ANGLE = 185.6095 DIHED = 77.9120 1-4 NB = 13.0434 1-4 EEL = -2439.7231 VDWAALS = 1960.4534 EELEC = -14628.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 576000 TIME(PS) = 1152.000 TEMP(K) = 294.36 PRESS = 0.0 Etot = -12037.1888 EKtot = 2730.5603 EPtot = -14767.7491 BOND = 27.5540 ANGLE = 185.9355 DIHED = 79.7249 1-4 NB = 13.6579 1-4 EEL = -2441.7903 VDWAALS = 2013.1422 EELEC = -14645.9733 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 577000 TIME(PS) = 1154.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -11878.5035 EKtot = 2794.1702 EPtot = -14672.6736 BOND = 26.1848 ANGLE = 177.1154 DIHED = 80.5513 1-4 NB = 13.5400 1-4 EEL = -2440.2900 VDWAALS = 2039.1550 EELEC = -14568.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 578000 TIME(PS) = 1156.000 TEMP(K) = 293.08 PRESS = 0.0 Etot = -12009.0120 EKtot = 2718.6582 EPtot = -14727.6702 BOND = 35.4881 ANGLE = 187.1921 DIHED = 77.6969 1-4 NB = 12.1630 1-4 EEL = -2429.2747 VDWAALS = 2051.3491 EELEC = -14662.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 579000 TIME(PS) = 1158.000 TEMP(K) = 297.83 PRESS = 0.0 Etot = -11951.8701 EKtot = 2762.7100 EPtot = -14714.5800 BOND = 34.4874 ANGLE = 186.8373 DIHED = 77.1199 1-4 NB = 14.7399 1-4 EEL = -2434.2727 VDWAALS = 2050.4208 EELEC = -14643.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -11837.0604 EKtot = 2795.4204 EPtot = -14632.4809 BOND = 33.2213 ANGLE = 186.9678 DIHED = 87.9457 1-4 NB = 17.0325 1-4 EEL = -2458.2916 VDWAALS = 1960.3308 EELEC = -14459.6874 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 581000 TIME(PS) = 1162.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -11936.5067 EKtot = 2791.7529 EPtot = -14728.2597 BOND = 37.2600 ANGLE = 185.3476 DIHED = 80.6531 1-4 NB = 15.3577 1-4 EEL = -2454.6145 VDWAALS = 2054.6900 EELEC = -14646.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 582000 TIME(PS) = 1164.000 TEMP(K) = 293.23 PRESS = 0.0 Etot = -12018.9800 EKtot = 2720.0413 EPtot = -14739.0213 BOND = 38.4011 ANGLE = 182.9064 DIHED = 75.2158 1-4 NB = 13.8902 1-4 EEL = -2440.3140 VDWAALS = 2078.6624 EELEC = -14687.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 583000 TIME(PS) = 1166.000 TEMP(K) = 296.44 PRESS = 0.0 Etot = -11883.2146 EKtot = 2749.8816 EPtot = -14633.0962 BOND = 29.5962 ANGLE = 184.5857 DIHED = 82.1485 1-4 NB = 12.3001 1-4 EEL = -2441.6668 VDWAALS = 1857.4235 EELEC = -14357.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 584000 TIME(PS) = 1168.000 TEMP(K) = 299.13 PRESS = 0.0 Etot = -11954.1578 EKtot = 2774.8110 EPtot = -14728.9688 BOND = 33.2346 ANGLE = 176.0262 DIHED = 79.5407 1-4 NB = 12.4187 1-4 EEL = -2446.0750 VDWAALS = 1873.9777 EELEC = -14458.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -11864.4547 EKtot = 2809.2312 EPtot = -14673.6859 BOND = 33.1748 ANGLE = 183.0607 DIHED = 75.1244 1-4 NB = 13.8972 1-4 EEL = -2445.3330 VDWAALS = 1983.8797 EELEC = -14517.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 586000 TIME(PS) = 1172.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -11865.3394 EKtot = 2793.5847 EPtot = -14658.9241 BOND = 33.2255 ANGLE = 190.9102 DIHED = 77.2521 1-4 NB = 15.8418 1-4 EEL = -2454.4284 VDWAALS = 1857.8716 EELEC = -14379.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 587000 TIME(PS) = 1174.000 TEMP(K) = 290.12 PRESS = 0.0 Etot = -12057.2885 EKtot = 2691.1743 EPtot = -14748.4628 BOND = 29.5113 ANGLE = 182.1124 DIHED = 83.1277 1-4 NB = 13.4328 1-4 EEL = -2452.0638 VDWAALS = 1942.6362 EELEC = -14547.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 588000 TIME(PS) = 1176.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -11922.0102 EKtot = 2821.4453 EPtot = -14743.4555 BOND = 29.9600 ANGLE = 187.2236 DIHED = 79.6671 1-4 NB = 13.5044 1-4 EEL = -2444.7341 VDWAALS = 1881.3481 EELEC = -14490.4248 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 589000 TIME(PS) = 1178.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -11914.0304 EKtot = 2820.6975 EPtot = -14734.7279 BOND = 31.8376 ANGLE = 190.6274 DIHED = 76.3527 1-4 NB = 11.5936 1-4 EEL = -2429.2104 VDWAALS = 1992.1129 EELEC = -14608.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 298.03 PRESS = 0.0 Etot = -12042.6754 EKtot = 2764.5586 EPtot = -14807.2340 BOND = 32.6943 ANGLE = 182.7702 DIHED = 78.1686 1-4 NB = 14.5778 1-4 EEL = -2448.0310 VDWAALS = 1987.2961 EELEC = -14654.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 591000 TIME(PS) = 1182.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -11951.4525 EKtot = 2818.2166 EPtot = -14769.6691 BOND = 31.0178 ANGLE = 195.1971 DIHED = 76.0421 1-4 NB = 14.9498 1-4 EEL = -2443.8953 VDWAALS = 2018.7401 EELEC = -14661.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 592000 TIME(PS) = 1184.000 TEMP(K) = 298.58 PRESS = 0.0 Etot = -11965.7054 EKtot = 2769.6570 EPtot = -14735.3624 BOND = 34.7356 ANGLE = 185.3154 DIHED = 81.4894 1-4 NB = 13.9054 1-4 EEL = -2447.4952 VDWAALS = 2045.3063 EELEC = -14648.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 593000 TIME(PS) = 1186.000 TEMP(K) = 305.34 PRESS = 0.0 Etot = -11906.9640 EKtot = 2832.3535 EPtot = -14739.3175 BOND = 31.4417 ANGLE = 181.6304 DIHED = 77.3720 1-4 NB = 14.3740 1-4 EEL = -2450.9856 VDWAALS = 1885.0663 EELEC = -14478.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 594000 TIME(PS) = 1188.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = -11938.0043 EKtot = 2778.6909 EPtot = -14716.6952 BOND = 35.9010 ANGLE = 193.5470 DIHED = 86.4350 1-4 NB = 14.7032 1-4 EEL = -2442.1546 VDWAALS = 1899.8801 EELEC = -14505.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 298.96 PRESS = 0.0 Etot = -11872.3899 EKtot = 2773.2158 EPtot = -14645.6057 BOND = 42.3113 ANGLE = 191.5600 DIHED = 82.0877 1-4 NB = 12.8731 1-4 EEL = -2442.7893 VDWAALS = 2012.1566 EELEC = -14543.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 596000 TIME(PS) = 1192.000 TEMP(K) = 298.12 PRESS = 0.0 Etot = -11920.0371 EKtot = 2765.4421 EPtot = -14685.4793 BOND = 26.9657 ANGLE = 177.1871 DIHED = 79.5161 1-4 NB = 11.2622 1-4 EEL = -2430.6140 VDWAALS = 1978.5069 EELEC = -14528.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 597000 TIME(PS) = 1194.000 TEMP(K) = 308.82 PRESS = 0.0 Etot = -11708.7175 EKtot = 2864.7051 EPtot = -14573.4226 BOND = 27.0966 ANGLE = 189.6172 DIHED = 84.3514 1-4 NB = 14.8386 1-4 EEL = -2450.1648 VDWAALS = 1893.6425 EELEC = -14332.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 598000 TIME(PS) = 1196.000 TEMP(K) = 299.04 PRESS = 0.0 Etot = -11967.0158 EKtot = 2773.9507 EPtot = -14740.9665 BOND = 26.2237 ANGLE = 174.7183 DIHED = 75.5004 1-4 NB = 12.7115 1-4 EEL = -2428.1049 VDWAALS = 1815.5585 EELEC = -14417.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 599000 TIME(PS) = 1198.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -11832.1123 EKtot = 2803.1348 EPtot = -14635.2471 BOND = 41.8195 ANGLE = 189.7305 DIHED = 76.5435 1-4 NB = 16.7454 1-4 EEL = -2450.5947 VDWAALS = 2010.7714 EELEC = -14520.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 298.14 PRESS = 0.0 Etot = -11894.9825 EKtot = 2765.6257 EPtot = -14660.6082 BOND = 33.6173 ANGLE = 183.0749 DIHED = 84.3291 1-4 NB = 12.8847 1-4 EEL = -2433.2676 VDWAALS = 1958.2998 EELEC = -14499.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 601000 TIME(PS) = 1202.000 TEMP(K) = 296.03 PRESS = 0.0 Etot = -11911.1127 EKtot = 2746.0405 EPtot = -14657.1532 BOND = 32.6431 ANGLE = 183.5851 DIHED = 74.3800 1-4 NB = 12.3398 1-4 EEL = -2427.4798 VDWAALS = 1901.6814 EELEC = -14434.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 602000 TIME(PS) = 1204.000 TEMP(K) = 299.16 PRESS = 0.0 Etot = -11962.6557 EKtot = 2775.0852 EPtot = -14737.7409 BOND = 31.8135 ANGLE = 188.5510 DIHED = 76.8506 1-4 NB = 10.9227 1-4 EEL = -2428.7563 VDWAALS = 2020.2161 EELEC = -14637.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 603000 TIME(PS) = 1206.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -11931.1657 EKtot = 2811.2520 EPtot = -14742.4177 BOND = 34.2245 ANGLE = 183.5992 DIHED = 79.0341 1-4 NB = 13.9516 1-4 EEL = -2442.6927 VDWAALS = 2023.3580 EELEC = -14633.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 604000 TIME(PS) = 1208.000 TEMP(K) = 305.90 PRESS = 0.0 Etot = -11906.8411 EKtot = 2837.5781 EPtot = -14744.4192 BOND = 30.2282 ANGLE = 177.6859 DIHED = 80.5967 1-4 NB = 15.8098 1-4 EEL = -2450.5569 VDWAALS = 1995.1283 EELEC = -14593.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -11859.0880 EKtot = 2804.6519 EPtot = -14663.7399 BOND = 33.7258 ANGLE = 182.8394 DIHED = 82.3298 1-4 NB = 13.5577 1-4 EEL = -2438.6416 VDWAALS = 1900.2777 EELEC = -14437.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 606000 TIME(PS) = 1212.000 TEMP(K) = 306.17 PRESS = 0.0 Etot = -11863.5307 EKtot = 2840.1318 EPtot = -14703.6625 BOND = 28.0256 ANGLE = 186.7916 DIHED = 71.9702 1-4 NB = 12.4091 1-4 EEL = -2430.8599 VDWAALS = 2103.9268 EELEC = -14675.9259 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 607000 TIME(PS) = 1214.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -11916.1478 EKtot = 2790.0894 EPtot = -14706.2371 BOND = 35.3992 ANGLE = 182.4586 DIHED = 77.4973 1-4 NB = 13.0624 1-4 EEL = -2440.9341 VDWAALS = 1951.6935 EELEC = -14525.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 608000 TIME(PS) = 1216.000 TEMP(K) = 296.84 PRESS = 0.0 Etot = -11881.3395 EKtot = 2753.5591 EPtot = -14634.8986 BOND = 37.5222 ANGLE = 192.7452 DIHED = 81.3853 1-4 NB = 13.0665 1-4 EEL = -2436.7474 VDWAALS = 1984.6692 EELEC = -14507.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 609000 TIME(PS) = 1218.000 TEMP(K) = 295.14 PRESS = 0.0 Etot = -11973.9019 EKtot = 2737.8167 EPtot = -14711.7186 BOND = 30.1170 ANGLE = 181.1520 DIHED = 78.7732 1-4 NB = 14.6738 1-4 EEL = -2437.4940 VDWAALS = 1962.3681 EELEC = -14541.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 294.81 PRESS = 0.0 Etot = -12019.4080 EKtot = 2734.6873 EPtot = -14754.0952 BOND = 28.3917 ANGLE = 183.7501 DIHED = 80.6809 1-4 NB = 13.7746 1-4 EEL = -2443.6145 VDWAALS = 1933.6221 EELEC = -14550.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 611000 TIME(PS) = 1222.000 TEMP(K) = 289.59 PRESS = 0.0 Etot = -12048.9409 EKtot = 2686.3020 EPtot = -14735.2429 BOND = 20.7018 ANGLE = 201.1573 DIHED = 77.2580 1-4 NB = 12.2018 1-4 EEL = -2435.8450 VDWAALS = 1981.1750 EELEC = -14591.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 612000 TIME(PS) = 1224.000 TEMP(K) = 297.28 PRESS = 0.0 Etot = -11943.2983 EKtot = 2757.6030 EPtot = -14700.9013 BOND = 33.2716 ANGLE = 190.0996 DIHED = 80.3107 1-4 NB = 17.9864 1-4 EEL = -2464.0111 VDWAALS = 1992.8833 EELEC = -14551.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 613000 TIME(PS) = 1226.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -11979.2232 EKtot = 2779.0627 EPtot = -14758.2860 BOND = 32.9146 ANGLE = 180.8530 DIHED = 75.0272 1-4 NB = 15.2751 1-4 EEL = -2437.6555 VDWAALS = 2001.8649 EELEC = -14626.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 614000 TIME(PS) = 1228.000 TEMP(K) = 293.69 PRESS = 0.0 Etot = -11855.1726 EKtot = 2724.3452 EPtot = -14579.5178 BOND = 24.9302 ANGLE = 188.5807 DIHED = 79.2463 1-4 NB = 14.7070 1-4 EEL = -2446.6427 VDWAALS = 1939.6131 EELEC = -14379.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 297.41 PRESS = 0.0 Etot = -11812.7510 EKtot = 2758.8271 EPtot = -14571.5781 BOND = 32.4755 ANGLE = 189.7126 DIHED = 79.6087 1-4 NB = 12.1023 1-4 EEL = -2444.0223 VDWAALS = 1945.0372 EELEC = -14386.4921 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 616000 TIME(PS) = 1232.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -11979.2425 EKtot = 2791.4644 EPtot = -14770.7069 BOND = 29.0308 ANGLE = 192.5901 DIHED = 72.1498 1-4 NB = 12.5211 1-4 EEL = -2433.6095 VDWAALS = 1971.3585 EELEC = -14614.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 617000 TIME(PS) = 1234.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -11907.6134 EKtot = 2786.8125 EPtot = -14694.4259 BOND = 29.1887 ANGLE = 183.0464 DIHED = 80.8708 1-4 NB = 13.9822 1-4 EEL = -2439.0620 VDWAALS = 1956.3877 EELEC = -14518.8398 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 618000 TIME(PS) = 1236.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -12034.7577 EKtot = 2782.0771 EPtot = -14816.8348 BOND = 26.8344 ANGLE = 176.2093 DIHED = 76.4978 1-4 NB = 11.5985 1-4 EEL = -2452.7285 VDWAALS = 1998.1699 EELEC = -14653.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 619000 TIME(PS) = 1238.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -11921.9871 EKtot = 2784.1274 EPtot = -14706.1145 BOND = 35.0881 ANGLE = 186.7786 DIHED = 82.0384 1-4 NB = 14.8500 1-4 EEL = -2436.1332 VDWAALS = 1914.1797 EELEC = -14502.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 304.71 PRESS = 0.0 Etot = -11891.4298 EKtot = 2826.5183 EPtot = -14717.9481 BOND = 36.3839 ANGLE = 189.8573 DIHED = 79.4914 1-4 NB = 14.5152 1-4 EEL = -2450.4226 VDWAALS = 1959.4344 EELEC = -14547.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 621000 TIME(PS) = 1242.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -11927.6785 EKtot = 2798.4246 EPtot = -14726.1030 BOND = 32.4511 ANGLE = 186.1028 DIHED = 78.6826 1-4 NB = 12.6994 1-4 EEL = -2435.5444 VDWAALS = 1975.2578 EELEC = -14575.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 622000 TIME(PS) = 1244.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -11779.7310 EKtot = 2805.6985 EPtot = -14585.4295 BOND = 33.0068 ANGLE = 180.2172 DIHED = 79.7058 1-4 NB = 15.1944 1-4 EEL = -2447.8106 VDWAALS = 1880.8839 EELEC = -14326.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 623000 TIME(PS) = 1246.000 TEMP(K) = 297.52 PRESS = 0.0 Etot = -11956.7808 EKtot = 2759.8828 EPtot = -14716.6636 BOND = 33.3147 ANGLE = 182.5426 DIHED = 82.4342 1-4 NB = 13.0737 1-4 EEL = -2433.4850 VDWAALS = 2017.2675 EELEC = -14611.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 624000 TIME(PS) = 1248.000 TEMP(K) = 305.11 PRESS = 0.0 Etot = -11903.1570 EKtot = 2830.2297 EPtot = -14733.3867 BOND = 34.3171 ANGLE = 184.6301 DIHED = 79.5649 1-4 NB = 12.1001 1-4 EEL = -2438.0003 VDWAALS = 1952.5902 EELEC = -14558.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 305.37 PRESS = 0.0 Etot = -11922.5458 EKtot = 2832.6987 EPtot = -14755.2445 BOND = 35.9225 ANGLE = 195.9639 DIHED = 83.3765 1-4 NB = 13.5860 1-4 EEL = -2442.5715 VDWAALS = 1967.8441 EELEC = -14609.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 626000 TIME(PS) = 1252.000 TEMP(K) = 298.37 PRESS = 0.0 Etot = -12058.6169 EKtot = 2767.7773 EPtot = -14826.3943 BOND = 24.2227 ANGLE = 187.5556 DIHED = 84.4610 1-4 NB = 13.1758 1-4 EEL = -2447.3607 VDWAALS = 1973.9769 EELEC = -14662.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 627000 TIME(PS) = 1254.000 TEMP(K) = 293.80 PRESS = 0.0 Etot = -12103.0391 EKtot = 2725.3596 EPtot = -14828.3987 BOND = 30.8146 ANGLE = 176.9321 DIHED = 78.1266 1-4 NB = 11.9712 1-4 EEL = -2428.5079 VDWAALS = 2058.2222 EELEC = -14755.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 628000 TIME(PS) = 1256.000 TEMP(K) = 295.84 PRESS = 0.0 Etot = -12024.6928 EKtot = 2744.2290 EPtot = -14768.9218 BOND = 29.5054 ANGLE = 193.1826 DIHED = 79.2538 1-4 NB = 14.8445 1-4 EEL = -2456.3327 VDWAALS = 1899.3488 EELEC = -14528.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 629000 TIME(PS) = 1258.000 TEMP(K) = 307.10 PRESS = 0.0 Etot = -11910.2698 EKtot = 2848.6995 EPtot = -14758.9692 BOND = 24.2975 ANGLE = 194.4914 DIHED = 78.9742 1-4 NB = 13.1657 1-4 EEL = -2449.0750 VDWAALS = 2018.8564 EELEC = -14639.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 296.91 PRESS = 0.0 Etot = -11926.2120 EKtot = 2754.2268 EPtot = -14680.4388 BOND = 42.1181 ANGLE = 196.1954 DIHED = 81.9047 1-4 NB = 16.0381 1-4 EEL = -2449.0726 VDWAALS = 1950.2567 EELEC = -14517.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 631000 TIME(PS) = 1262.000 TEMP(K) = 299.47 PRESS = 0.0 Etot = -11978.4775 EKtot = 2777.9568 EPtot = -14756.4343 BOND = 39.0543 ANGLE = 189.2180 DIHED = 77.1165 1-4 NB = 12.3972 1-4 EEL = -2439.1902 VDWAALS = 1973.0120 EELEC = -14608.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 632000 TIME(PS) = 1264.000 TEMP(K) = 305.49 PRESS = 0.0 Etot = -11801.3870 EKtot = 2833.7896 EPtot = -14635.1766 BOND = 29.7337 ANGLE = 184.9663 DIHED = 82.8840 1-4 NB = 13.9730 1-4 EEL = -2451.8423 VDWAALS = 1990.0848 EELEC = -14484.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 633000 TIME(PS) = 1266.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -11933.7452 EKtot = 2805.7432 EPtot = -14739.4884 BOND = 33.6714 ANGLE = 202.0192 DIHED = 76.8029 1-4 NB = 11.9265 1-4 EEL = -2446.6602 VDWAALS = 1942.7035 EELEC = -14559.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 634000 TIME(PS) = 1268.000 TEMP(K) = 304.60 PRESS = 0.0 Etot = -11893.2722 EKtot = 2825.4998 EPtot = -14718.7720 BOND = 26.1786 ANGLE = 179.7498 DIHED = 78.0817 1-4 NB = 10.0002 1-4 EEL = -2427.8759 VDWAALS = 2085.1396 EELEC = -14670.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 308.38 PRESS = 0.0 Etot = -11847.6668 EKtot = 2860.5669 EPtot = -14708.2337 BOND = 37.5374 ANGLE = 193.1311 DIHED = 77.0322 1-4 NB = 11.9911 1-4 EEL = -2443.9801 VDWAALS = 1853.0770 EELEC = -14437.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 636000 TIME(PS) = 1272.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -11990.8380 EKtot = 2792.1348 EPtot = -14782.9728 BOND = 28.9617 ANGLE = 179.6596 DIHED = 80.6352 1-4 NB = 13.9984 1-4 EEL = -2431.5573 VDWAALS = 1994.7262 EELEC = -14649.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 637000 TIME(PS) = 1274.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -11922.7586 EKtot = 2761.4910 EPtot = -14684.2496 BOND = 23.6066 ANGLE = 181.5863 DIHED = 77.2009 1-4 NB = 12.6752 1-4 EEL = -2437.3236 VDWAALS = 1944.8700 EELEC = -14486.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 638000 TIME(PS) = 1276.000 TEMP(K) = 295.04 PRESS = 0.0 Etot = -11923.4842 EKtot = 2736.8198 EPtot = -14660.3040 BOND = 32.8769 ANGLE = 193.1004 DIHED = 84.5092 1-4 NB = 14.2770 1-4 EEL = -2439.6846 VDWAALS = 1870.3231 EELEC = -14415.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 639000 TIME(PS) = 1278.000 TEMP(K) = 305.02 PRESS = 0.0 Etot = -11844.3496 EKtot = 2829.4351 EPtot = -14673.7846 BOND = 31.1518 ANGLE = 181.1070 DIHED = 79.7289 1-4 NB = 12.5146 1-4 EEL = -2438.8018 VDWAALS = 1965.0845 EELEC = -14504.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 308.72 PRESS = 0.0 Etot = -11803.2583 EKtot = 2863.7390 EPtot = -14666.9974 BOND = 30.3653 ANGLE = 188.6951 DIHED = 74.5005 1-4 NB = 11.2386 1-4 EEL = -2432.5722 VDWAALS = 1837.8363 EELEC = -14377.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 641000 TIME(PS) = 1282.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -11886.3996 EKtot = 2792.6135 EPtot = -14679.0131 BOND = 38.7748 ANGLE = 178.3236 DIHED = 83.4741 1-4 NB = 14.9346 1-4 EEL = -2445.4441 VDWAALS = 1908.7471 EELEC = -14457.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 642000 TIME(PS) = 1284.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -11933.6195 EKtot = 2790.4143 EPtot = -14724.0339 BOND = 32.8517 ANGLE = 183.0857 DIHED = 82.6545 1-4 NB = 12.1429 1-4 EEL = -2436.5188 VDWAALS = 1953.0381 EELEC = -14551.2879 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 643000 TIME(PS) = 1286.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -11899.4990 EKtot = 2809.4895 EPtot = -14708.9885 BOND = 32.9307 ANGLE = 187.7696 DIHED = 78.3578 1-4 NB = 12.5204 1-4 EEL = -2439.0887 VDWAALS = 2071.6158 EELEC = -14653.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 644000 TIME(PS) = 1288.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -11996.4721 EKtot = 2808.4263 EPtot = -14804.8984 BOND = 34.6903 ANGLE = 178.2692 DIHED = 80.8363 1-4 NB = 14.0503 1-4 EEL = -2456.5682 VDWAALS = 1965.5405 EELEC = -14621.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 295.84 PRESS = 0.0 Etot = -12055.7976 EKtot = 2744.2539 EPtot = -14800.0515 BOND = 37.5002 ANGLE = 178.9824 DIHED = 76.6488 1-4 NB = 12.9400 1-4 EEL = -2437.6908 VDWAALS = 2014.4733 EELEC = -14682.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 646000 TIME(PS) = 1292.000 TEMP(K) = 294.85 PRESS = 0.0 Etot = -12052.4225 EKtot = 2735.1128 EPtot = -14787.5353 BOND = 27.1116 ANGLE = 178.9227 DIHED = 83.8890 1-4 NB = 13.0594 1-4 EEL = -2428.0633 VDWAALS = 1803.5877 EELEC = -14466.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 647000 TIME(PS) = 1294.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -11956.6724 EKtot = 2807.3418 EPtot = -14764.0142 BOND = 29.1988 ANGLE = 180.0372 DIHED = 77.4711 1-4 NB = 14.0162 1-4 EEL = -2452.8439 VDWAALS = 2018.9571 EELEC = -14630.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 648000 TIME(PS) = 1296.000 TEMP(K) = 307.29 PRESS = 0.0 Etot = -11914.4141 EKtot = 2850.4592 EPtot = -14764.8733 BOND = 35.9986 ANGLE = 177.2021 DIHED = 77.3278 1-4 NB = 12.5755 1-4 EEL = -2435.9045 VDWAALS = 1881.0306 EELEC = -14513.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 649000 TIME(PS) = 1298.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -11839.6663 EKtot = 2808.4302 EPtot = -14648.0964 BOND = 46.0016 ANGLE = 183.7797 DIHED = 84.2435 1-4 NB = 15.6910 1-4 EEL = -2443.3766 VDWAALS = 1958.9505 EELEC = -14493.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -11941.5799 EKtot = 2794.0076 EPtot = -14735.5874 BOND = 35.0077 ANGLE = 188.5648 DIHED = 77.1985 1-4 NB = 15.2576 1-4 EEL = -2445.6691 VDWAALS = 1964.4241 EELEC = -14570.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 651000 TIME(PS) = 1302.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -11891.7832 EKtot = 2792.1599 EPtot = -14683.9432 BOND = 30.1769 ANGLE = 180.8543 DIHED = 80.5712 1-4 NB = 13.4362 1-4 EEL = -2448.8454 VDWAALS = 1861.8258 EELEC = -14401.9622 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 652000 TIME(PS) = 1304.000 TEMP(K) = 296.69 PRESS = 0.0 Etot = -12007.7805 EKtot = 2752.1863 EPtot = -14759.9667 BOND = 28.4297 ANGLE = 183.7684 DIHED = 79.7226 1-4 NB = 11.0109 1-4 EEL = -2434.0977 VDWAALS = 1982.9057 EELEC = -14611.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 653000 TIME(PS) = 1306.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -11954.0871 EKtot = 2821.6709 EPtot = -14775.7580 BOND = 37.9734 ANGLE = 181.9863 DIHED = 78.9313 1-4 NB = 13.3976 1-4 EEL = -2431.7434 VDWAALS = 2001.7633 EELEC = -14658.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 654000 TIME(PS) = 1308.000 TEMP(K) = 297.50 PRESS = 0.0 Etot = -12026.9256 EKtot = 2759.6409 EPtot = -14786.5665 BOND = 25.4905 ANGLE = 180.5693 DIHED = 82.8722 1-4 NB = 13.8538 1-4 EEL = -2446.2605 VDWAALS = 1950.8037 EELEC = -14593.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -12055.7821 EKtot = 2786.5005 EPtot = -14842.2825 BOND = 32.2142 ANGLE = 175.7184 DIHED = 75.4983 1-4 NB = 12.6770 1-4 EEL = -2444.3101 VDWAALS = 1923.1296 EELEC = -14617.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 656000 TIME(PS) = 1312.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -11895.6340 EKtot = 2813.3232 EPtot = -14708.9572 BOND = 29.0186 ANGLE = 178.7900 DIHED = 74.4345 1-4 NB = 12.7972 1-4 EEL = -2446.1272 VDWAALS = 1937.1052 EELEC = -14494.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 657000 TIME(PS) = 1314.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -11984.9888 EKtot = 2786.0364 EPtot = -14771.0252 BOND = 39.5771 ANGLE = 179.5253 DIHED = 81.1999 1-4 NB = 13.7400 1-4 EEL = -2442.1202 VDWAALS = 1997.2324 EELEC = -14640.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 658000 TIME(PS) = 1316.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -12143.3925 EKtot = 2785.0364 EPtot = -14928.4288 BOND = 32.6568 ANGLE = 192.7221 DIHED = 81.7851 1-4 NB = 14.4621 1-4 EEL = -2442.1361 VDWAALS = 2023.8717 EELEC = -14831.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 659000 TIME(PS) = 1318.000 TEMP(K) = 293.01 PRESS = 0.0 Etot = -12014.1360 EKtot = 2718.0193 EPtot = -14732.1553 BOND = 41.7145 ANGLE = 180.2380 DIHED = 85.6013 1-4 NB = 15.8025 1-4 EEL = -2453.2109 VDWAALS = 2094.6440 EELEC = -14696.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 299.08 PRESS = 0.0 Etot = -11960.5900 EKtot = 2774.3704 EPtot = -14734.9604 BOND = 30.9323 ANGLE = 181.1682 DIHED = 77.1721 1-4 NB = 14.1170 1-4 EEL = -2446.7938 VDWAALS = 1923.2107 EELEC = -14514.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 661000 TIME(PS) = 1322.000 TEMP(K) = 298.00 PRESS = 0.0 Etot = -11934.7142 EKtot = 2764.2759 EPtot = -14698.9901 BOND = 28.5774 ANGLE = 183.3435 DIHED = 80.4303 1-4 NB = 12.2248 1-4 EEL = -2433.7392 VDWAALS = 1956.0654 EELEC = -14525.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 662000 TIME(PS) = 1324.000 TEMP(K) = 310.11 PRESS = 0.0 Etot = -11796.7110 EKtot = 2876.6895 EPtot = -14673.4004 BOND = 29.0647 ANGLE = 178.4940 DIHED = 81.4179 1-4 NB = 12.8367 1-4 EEL = -2450.4970 VDWAALS = 1913.5624 EELEC = -14438.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 663000 TIME(PS) = 1326.000 TEMP(K) = 305.36 PRESS = 0.0 Etot = -11805.0787 EKtot = 2832.5703 EPtot = -14637.6490 BOND = 25.4717 ANGLE = 195.5392 DIHED = 79.7810 1-4 NB = 14.0159 1-4 EEL = -2453.0624 VDWAALS = 2037.9040 EELEC = -14537.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 664000 TIME(PS) = 1328.000 TEMP(K) = 305.51 PRESS = 0.0 Etot = -11776.2205 EKtot = 2834.0210 EPtot = -14610.2415 BOND = 34.5543 ANGLE = 183.8020 DIHED = 83.8750 1-4 NB = 12.7127 1-4 EEL = -2431.1165 VDWAALS = 1935.7592 EELEC = -14429.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 297.15 PRESS = 0.0 Etot = -11823.2494 EKtot = 2756.4136 EPtot = -14579.6630 BOND = 28.2661 ANGLE = 189.1105 DIHED = 74.0602 1-4 NB = 13.4766 1-4 EEL = -2444.5333 VDWAALS = 1902.2112 EELEC = -14342.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 666000 TIME(PS) = 1332.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -11815.3835 EKtot = 2787.8306 EPtot = -14603.2141 BOND = 32.7541 ANGLE = 176.0401 DIHED = 79.4108 1-4 NB = 12.0046 1-4 EEL = -2432.1889 VDWAALS = 1897.4760 EELEC = -14368.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 667000 TIME(PS) = 1334.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -11922.9238 EKtot = 2785.2026 EPtot = -14708.1264 BOND = 40.1919 ANGLE = 176.2008 DIHED = 77.6631 1-4 NB = 14.2734 1-4 EEL = -2448.6337 VDWAALS = 1940.2916 EELEC = -14508.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 668000 TIME(PS) = 1336.000 TEMP(K) = 306.19 PRESS = 0.0 Etot = -11911.6470 EKtot = 2840.2832 EPtot = -14751.9302 BOND = 29.7613 ANGLE = 179.5305 DIHED = 80.9690 1-4 NB = 14.2755 1-4 EEL = -2443.5456 VDWAALS = 1982.4904 EELEC = -14595.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 669000 TIME(PS) = 1338.000 TEMP(K) = 292.13 PRESS = 0.0 Etot = -11969.3996 EKtot = 2709.8582 EPtot = -14679.2577 BOND = 35.2282 ANGLE = 182.0609 DIHED = 80.6055 1-4 NB = 14.3825 1-4 EEL = -2453.7515 VDWAALS = 1909.8847 EELEC = -14447.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 304.52 PRESS = 0.0 Etot = -12003.6744 EKtot = 2824.7871 EPtot = -14828.4616 BOND = 29.7269 ANGLE = 187.4958 DIHED = 74.1076 1-4 NB = 14.9352 1-4 EEL = -2443.4457 VDWAALS = 1929.2514 EELEC = -14620.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 671000 TIME(PS) = 1342.000 TEMP(K) = 305.56 PRESS = 0.0 Etot = -12041.5012 EKtot = 2834.4265 EPtot = -14875.9278 BOND = 29.4719 ANGLE = 179.7741 DIHED = 84.5006 1-4 NB = 14.3777 1-4 EEL = -2449.5138 VDWAALS = 1982.2502 EELEC = -14716.7885 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 672000 TIME(PS) = 1344.000 TEMP(K) = 298.74 PRESS = 0.0 Etot = -12086.2290 EKtot = 2771.1643 EPtot = -14857.3933 BOND = 29.0544 ANGLE = 188.7972 DIHED = 81.3709 1-4 NB = 13.9166 1-4 EEL = -2453.3434 VDWAALS = 1942.8367 EELEC = -14660.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 673000 TIME(PS) = 1346.000 TEMP(K) = 295.07 PRESS = 0.0 Etot = -11974.9840 EKtot = 2737.1577 EPtot = -14712.1417 BOND = 36.3564 ANGLE = 186.7906 DIHED = 80.8400 1-4 NB = 13.4099 1-4 EEL = -2445.5207 VDWAALS = 1947.5318 EELEC = -14531.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 674000 TIME(PS) = 1348.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -11897.0400 EKtot = 2824.5435 EPtot = -14721.5835 BOND = 34.3414 ANGLE = 184.3264 DIHED = 80.4619 1-4 NB = 12.0729 1-4 EEL = -2439.4228 VDWAALS = 2024.3779 EELEC = -14617.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -11907.1619 EKtot = 2788.1367 EPtot = -14695.2987 BOND = 32.9447 ANGLE = 188.8838 DIHED = 78.6722 1-4 NB = 13.7163 1-4 EEL = -2445.4260 VDWAALS = 2020.7006 EELEC = -14584.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 676000 TIME(PS) = 1352.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -11861.0336 EKtot = 2777.1406 EPtot = -14638.1742 BOND = 28.4878 ANGLE = 181.6305 DIHED = 82.4555 1-4 NB = 13.4734 1-4 EEL = -2439.0156 VDWAALS = 1861.7285 EELEC = -14366.9342 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 677000 TIME(PS) = 1354.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -11953.9613 EKtot = 2783.4580 EPtot = -14737.4193 BOND = 31.0671 ANGLE = 183.9095 DIHED = 80.3754 1-4 NB = 12.4352 1-4 EEL = -2440.4314 VDWAALS = 1969.2795 EELEC = -14574.0546 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 678000 TIME(PS) = 1356.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -11957.6813 EKtot = 2795.3191 EPtot = -14753.0004 BOND = 31.6503 ANGLE = 181.4423 DIHED = 75.9403 1-4 NB = 13.1751 1-4 EEL = -2449.9755 VDWAALS = 1917.8260 EELEC = -14523.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 679000 TIME(PS) = 1358.000 TEMP(K) = 299.46 PRESS = 0.0 Etot = -11965.2477 EKtot = 2777.8513 EPtot = -14743.0990 BOND = 34.1321 ANGLE = 179.8599 DIHED = 77.1654 1-4 NB = 14.2881 1-4 EEL = -2444.6782 VDWAALS = 1893.9922 EELEC = -14497.8586 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -11911.2378 EKtot = 2784.4175 EPtot = -14695.6553 BOND = 32.1261 ANGLE = 186.9488 DIHED = 79.7552 1-4 NB = 13.5362 1-4 EEL = -2451.0170 VDWAALS = 1919.9662 EELEC = -14476.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 681000 TIME(PS) = 1362.000 TEMP(K) = 298.85 PRESS = 0.0 Etot = -11919.6941 EKtot = 2772.2141 EPtot = -14691.9082 BOND = 39.7254 ANGLE = 176.0770 DIHED = 81.4552 1-4 NB = 15.9953 1-4 EEL = -2455.2106 VDWAALS = 1961.2754 EELEC = -14511.2259 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 682000 TIME(PS) = 1364.000 TEMP(K) = 306.22 PRESS = 0.0 Etot = -11882.1255 EKtot = 2840.5452 EPtot = -14722.6707 BOND = 31.9491 ANGLE = 195.9493 DIHED = 77.3139 1-4 NB = 13.7877 1-4 EEL = -2443.5913 VDWAALS = 1954.7807 EELEC = -14552.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 683000 TIME(PS) = 1366.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -11882.5365 EKtot = 2806.9680 EPtot = -14689.5046 BOND = 29.9946 ANGLE = 178.3841 DIHED = 75.0703 1-4 NB = 12.9282 1-4 EEL = -2444.0512 VDWAALS = 1933.0241 EELEC = -14474.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 684000 TIME(PS) = 1368.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -11788.5764 EKtot = 2793.5789 EPtot = -14582.1552 BOND = 27.1656 ANGLE = 180.8085 DIHED = 84.3180 1-4 NB = 13.3115 1-4 EEL = -2442.3303 VDWAALS = 1903.0883 EELEC = -14348.5168 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -11949.2909 EKtot = 2792.6746 EPtot = -14741.9654 BOND = 31.3537 ANGLE = 182.6047 DIHED = 80.8209 1-4 NB = 13.5786 1-4 EEL = -2442.3869 VDWAALS = 2016.5659 EELEC = -14624.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 686000 TIME(PS) = 1372.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -11956.2471 EKtot = 2789.7441 EPtot = -14745.9913 BOND = 23.2039 ANGLE = 177.8058 DIHED = 80.3098 1-4 NB = 13.6930 1-4 EEL = -2440.9143 VDWAALS = 1813.8492 EELEC = -14413.9388 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 687000 TIME(PS) = 1374.000 TEMP(K) = 297.42 PRESS = 0.0 Etot = -11981.9710 EKtot = 2758.9229 EPtot = -14740.8939 BOND = 30.9626 ANGLE = 179.3889 DIHED = 80.1157 1-4 NB = 11.6378 1-4 EEL = -2427.2814 VDWAALS = 1992.4961 EELEC = -14608.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 688000 TIME(PS) = 1376.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -12012.9668 EKtot = 2786.9878 EPtot = -14799.9546 BOND = 27.2009 ANGLE = 181.2803 DIHED = 80.8141 1-4 NB = 12.1330 1-4 EEL = -2436.9049 VDWAALS = 2033.2119 EELEC = -14697.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 689000 TIME(PS) = 1378.000 TEMP(K) = 293.11 PRESS = 0.0 Etot = -11962.6159 EKtot = 2718.9629 EPtot = -14681.5788 BOND = 25.9819 ANGLE = 185.2963 DIHED = 79.6551 1-4 NB = 14.4750 1-4 EEL = -2438.4802 VDWAALS = 1947.1568 EELEC = -14495.6637 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -11933.8743 EKtot = 2792.5007 EPtot = -14726.3750 BOND = 28.6508 ANGLE = 181.8847 DIHED = 80.2390 1-4 NB = 12.1010 1-4 EEL = -2438.2428 VDWAALS = 2043.5104 EELEC = -14634.5181 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 691000 TIME(PS) = 1382.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -11844.7222 EKtot = 2807.1003 EPtot = -14651.8226 BOND = 29.0128 ANGLE = 176.3737 DIHED = 78.2524 1-4 NB = 13.1005 1-4 EEL = -2451.0303 VDWAALS = 1995.2279 EELEC = -14492.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 692000 TIME(PS) = 1384.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -12010.6978 EKtot = 2812.7756 EPtot = -14823.4735 BOND = 28.2415 ANGLE = 195.5831 DIHED = 77.6232 1-4 NB = 13.6195 1-4 EEL = -2429.7550 VDWAALS = 2044.0010 EELEC = -14752.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 693000 TIME(PS) = 1386.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -11924.4436 EKtot = 2796.9717 EPtot = -14721.4153 BOND = 30.5453 ANGLE = 187.9522 DIHED = 73.3245 1-4 NB = 14.7484 1-4 EEL = -2429.1167 VDWAALS = 2017.1302 EELEC = -14615.9992 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 694000 TIME(PS) = 1388.000 TEMP(K) = 298.65 PRESS = 0.0 Etot = -11872.8068 EKtot = 2770.3867 EPtot = -14643.1936 BOND = 32.4552 ANGLE = 181.9501 DIHED = 75.4097 1-4 NB = 13.4988 1-4 EEL = -2439.4506 VDWAALS = 1941.7846 EELEC = -14448.8412 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 299.13 PRESS = 0.0 Etot = -11988.3041 EKtot = 2774.8174 EPtot = -14763.1215 BOND = 28.5832 ANGLE = 184.6853 DIHED = 80.3155 1-4 NB = 14.3383 1-4 EEL = -2443.3654 VDWAALS = 1936.2027 EELEC = -14563.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 696000 TIME(PS) = 1392.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -11950.4657 EKtot = 2811.3477 EPtot = -14761.8133 BOND = 28.1503 ANGLE = 192.6567 DIHED = 79.4101 1-4 NB = 12.9902 1-4 EEL = -2437.5390 VDWAALS = 2025.9011 EELEC = -14663.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 697000 TIME(PS) = 1394.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -11956.9388 EKtot = 2801.3901 EPtot = -14758.3290 BOND = 23.7251 ANGLE = 178.5910 DIHED = 82.3534 1-4 NB = 12.4690 1-4 EEL = -2441.1542 VDWAALS = 1956.7773 EELEC = -14571.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 698000 TIME(PS) = 1396.000 TEMP(K) = 295.40 PRESS = 0.0 Etot = -11923.0792 EKtot = 2740.1711 EPtot = -14663.2504 BOND = 28.7682 ANGLE = 185.7154 DIHED = 78.6168 1-4 NB = 11.3382 1-4 EEL = -2436.2776 VDWAALS = 1833.6056 EELEC = -14365.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 699000 TIME(PS) = 1398.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -11798.2672 EKtot = 2815.0071 EPtot = -14613.2743 BOND = 26.1161 ANGLE = 193.3964 DIHED = 78.3031 1-4 NB = 14.6107 1-4 EEL = -2450.9377 VDWAALS = 1898.6720 EELEC = -14373.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 307.12 PRESS = 0.0 Etot = -11945.9568 EKtot = 2848.9265 EPtot = -14794.8833 BOND = 38.3332 ANGLE = 187.0190 DIHED = 76.5516 1-4 NB = 14.5694 1-4 EEL = -2449.8967 VDWAALS = 1958.8649 EELEC = -14620.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 701000 TIME(PS) = 1402.000 TEMP(K) = 292.50 PRESS = 0.0 Etot = -11925.1258 EKtot = 2713.2517 EPtot = -14638.3775 BOND = 38.5869 ANGLE = 180.8178 DIHED = 84.3801 1-4 NB = 16.6441 1-4 EEL = -2448.6750 VDWAALS = 1949.5028 EELEC = -14459.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 702000 TIME(PS) = 1404.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -11828.3107 EKtot = 2800.9041 EPtot = -14629.2148 BOND = 32.9647 ANGLE = 185.0866 DIHED = 80.2311 1-4 NB = 13.1393 1-4 EEL = -2444.9672 VDWAALS = 2010.8198 EELEC = -14506.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 703000 TIME(PS) = 1406.000 TEMP(K) = 299.61 PRESS = 0.0 Etot = -11928.4810 EKtot = 2779.2734 EPtot = -14707.7544 BOND = 32.9234 ANGLE = 183.4019 DIHED = 76.1296 1-4 NB = 12.2379 1-4 EEL = -2438.8053 VDWAALS = 1910.5282 EELEC = -14484.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 704000 TIME(PS) = 1408.000 TEMP(K) = 296.41 PRESS = 0.0 Etot = -11975.2738 EKtot = 2749.5376 EPtot = -14724.8114 BOND = 40.2155 ANGLE = 169.5957 DIHED = 83.3052 1-4 NB = 13.5091 1-4 EEL = -2451.3818 VDWAALS = 1899.4234 EELEC = -14479.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -11863.1709 EKtot = 2815.4883 EPtot = -14678.6592 BOND = 30.1030 ANGLE = 188.5891 DIHED = 74.0125 1-4 NB = 14.2813 1-4 EEL = -2453.6248 VDWAALS = 2022.1697 EELEC = -14554.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 706000 TIME(PS) = 1412.000 TEMP(K) = 305.45 PRESS = 0.0 Etot = -11897.7933 EKtot = 2833.4236 EPtot = -14731.2169 BOND = 32.6887 ANGLE = 183.6886 DIHED = 77.3821 1-4 NB = 12.0854 1-4 EEL = -2440.5789 VDWAALS = 1971.3117 EELEC = -14567.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 707000 TIME(PS) = 1414.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -11961.3724 EKtot = 2792.5784 EPtot = -14753.9508 BOND = 31.3043 ANGLE = 193.7746 DIHED = 77.9832 1-4 NB = 14.9008 1-4 EEL = -2440.9680 VDWAALS = 2083.9054 EELEC = -14714.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 708000 TIME(PS) = 1416.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -11803.0460 EKtot = 2781.1938 EPtot = -14584.2399 BOND = 31.3695 ANGLE = 187.0017 DIHED = 73.5458 1-4 NB = 13.9206 1-4 EEL = -2443.0885 VDWAALS = 1758.2432 EELEC = -14205.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 709000 TIME(PS) = 1418.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = -11767.7444 EKtot = 2771.2590 EPtot = -14539.0034 BOND = 33.3270 ANGLE = 181.3500 DIHED = 81.9480 1-4 NB = 10.5664 1-4 EEL = -2436.7537 VDWAALS = 2067.5622 EELEC = -14477.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -11826.4908 EKtot = 2792.5889 EPtot = -14619.0796 BOND = 41.2054 ANGLE = 178.7365 DIHED = 77.1701 1-4 NB = 12.7923 1-4 EEL = -2437.6522 VDWAALS = 1865.7483 EELEC = -14357.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 711000 TIME(PS) = 1422.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -11894.9158 EKtot = 2809.7295 EPtot = -14704.6453 BOND = 35.2004 ANGLE = 184.1985 DIHED = 78.4588 1-4 NB = 15.3706 1-4 EEL = -2441.3481 VDWAALS = 1946.5701 EELEC = -14523.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 712000 TIME(PS) = 1424.000 TEMP(K) = 297.58 PRESS = 0.0 Etot = -11940.0443 EKtot = 2760.3689 EPtot = -14700.4132 BOND = 34.7753 ANGLE = 194.1741 DIHED = 77.8781 1-4 NB = 12.9104 1-4 EEL = -2453.1580 VDWAALS = 2060.0113 EELEC = -14627.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 713000 TIME(PS) = 1426.000 TEMP(K) = 309.70 PRESS = 0.0 Etot = -11782.2494 EKtot = 2872.8818 EPtot = -14655.1312 BOND = 36.3857 ANGLE = 193.2970 DIHED = 82.1263 1-4 NB = 13.7339 1-4 EEL = -2439.1615 VDWAALS = 1985.8455 EELEC = -14527.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 714000 TIME(PS) = 1428.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -11944.2950 EKtot = 2821.8591 EPtot = -14766.1542 BOND = 31.4520 ANGLE = 187.9212 DIHED = 76.3004 1-4 NB = 13.9071 1-4 EEL = -2449.8185 VDWAALS = 1889.3108 EELEC = -14515.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 304.92 PRESS = 0.0 Etot = -11978.1393 EKtot = 2828.4907 EPtot = -14806.6300 BOND = 29.9659 ANGLE = 179.9438 DIHED = 76.1887 1-4 NB = 12.9532 1-4 EEL = -2446.7156 VDWAALS = 1981.2767 EELEC = -14640.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 716000 TIME(PS) = 1432.000 TEMP(K) = 296.18 PRESS = 0.0 Etot = -12038.3039 EKtot = 2747.4351 EPtot = -14785.7389 BOND = 28.8077 ANGLE = 183.1659 DIHED = 71.2716 1-4 NB = 10.6188 1-4 EEL = -2426.3942 VDWAALS = 1980.5865 EELEC = -14633.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 717000 TIME(PS) = 1434.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -11952.8075 EKtot = 2817.1985 EPtot = -14770.0060 BOND = 30.5351 ANGLE = 190.4585 DIHED = 74.5362 1-4 NB = 11.3431 1-4 EEL = -2436.2925 VDWAALS = 2043.6311 EELEC = -14684.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 718000 TIME(PS) = 1436.000 TEMP(K) = 292.89 PRESS = 0.0 Etot = -12067.4117 EKtot = 2716.9102 EPtot = -14784.3219 BOND = 25.4693 ANGLE = 192.2708 DIHED = 82.8600 1-4 NB = 11.2537 1-4 EEL = -2439.9496 VDWAALS = 2011.0138 EELEC = -14667.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 719000 TIME(PS) = 1438.000 TEMP(K) = 296.29 PRESS = 0.0 Etot = -12078.2733 EKtot = 2748.4805 EPtot = -14826.7538 BOND = 23.9554 ANGLE = 183.2545 DIHED = 76.5165 1-4 NB = 11.9753 1-4 EEL = -2429.1742 VDWAALS = 1987.1537 EELEC = -14680.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 298.49 PRESS = 0.0 Etot = -11959.2644 EKtot = 2768.8657 EPtot = -14728.1301 BOND = 33.7939 ANGLE = 190.5314 DIHED = 76.6016 1-4 NB = 14.8615 1-4 EEL = -2448.4082 VDWAALS = 1950.8686 EELEC = -14546.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 721000 TIME(PS) = 1442.000 TEMP(K) = 308.01 PRESS = 0.0 Etot = -11819.8809 EKtot = 2857.1926 EPtot = -14677.0735 BOND = 30.1418 ANGLE = 188.8082 DIHED = 75.6248 1-4 NB = 12.8433 1-4 EEL = -2435.5106 VDWAALS = 1936.7997 EELEC = -14485.7806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 722000 TIME(PS) = 1444.000 TEMP(K) = 305.79 PRESS = 0.0 Etot = -11854.1731 EKtot = 2836.6169 EPtot = -14690.7900 BOND = 36.3801 ANGLE = 185.6649 DIHED = 77.3687 1-4 NB = 15.8451 1-4 EEL = -2445.6613 VDWAALS = 1900.7492 EELEC = -14461.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 723000 TIME(PS) = 1446.000 TEMP(K) = 298.44 PRESS = 0.0 Etot = -11938.1369 EKtot = 2768.4304 EPtot = -14706.5673 BOND = 35.9233 ANGLE = 186.3609 DIHED = 72.8754 1-4 NB = 14.7006 1-4 EEL = -2445.6105 VDWAALS = 1943.1173 EELEC = -14513.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 724000 TIME(PS) = 1448.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -11852.6475 EKtot = 2782.2300 EPtot = -14634.8775 BOND = 34.4352 ANGLE = 176.9553 DIHED = 80.1579 1-4 NB = 14.2447 1-4 EEL = -2455.6863 VDWAALS = 2002.4284 EELEC = -14487.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -11965.2697 EKtot = 2808.5767 EPtot = -14773.8464 BOND = 31.1838 ANGLE = 186.6435 DIHED = 77.1190 1-4 NB = 13.8344 1-4 EEL = -2440.6725 VDWAALS = 1941.1680 EELEC = -14583.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 726000 TIME(PS) = 1452.000 TEMP(K) = 298.59 PRESS = 0.0 Etot = -11898.0533 EKtot = 2769.8174 EPtot = -14667.8707 BOND = 29.2075 ANGLE = 187.2917 DIHED = 80.8695 1-4 NB = 14.8791 1-4 EEL = -2441.0863 VDWAALS = 1999.3532 EELEC = -14538.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 727000 TIME(PS) = 1454.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -11958.1596 EKtot = 2775.5254 EPtot = -14733.6850 BOND = 34.3433 ANGLE = 187.4938 DIHED = 75.2491 1-4 NB = 13.2667 1-4 EEL = -2439.5172 VDWAALS = 2014.7940 EELEC = -14619.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 728000 TIME(PS) = 1456.000 TEMP(K) = 293.09 PRESS = 0.0 Etot = -12034.7420 EKtot = 2718.7271 EPtot = -14753.4691 BOND = 23.8780 ANGLE = 195.5164 DIHED = 76.5600 1-4 NB = 10.1807 1-4 EEL = -2432.9915 VDWAALS = 1935.7796 EELEC = -14562.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 729000 TIME(PS) = 1458.000 TEMP(K) = 291.15 PRESS = 0.0 Etot = -12061.0530 EKtot = 2700.7263 EPtot = -14761.7793 BOND = 29.4057 ANGLE = 173.5591 DIHED = 74.1838 1-4 NB = 13.0838 1-4 EEL = -2425.9469 VDWAALS = 1962.3291 EELEC = -14588.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 305.34 PRESS = 0.0 Etot = -11898.1483 EKtot = 2832.4229 EPtot = -14730.5712 BOND = 25.2652 ANGLE = 185.9770 DIHED = 75.1416 1-4 NB = 14.7852 1-4 EEL = -2432.4079 VDWAALS = 1836.6329 EELEC = -14435.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 731000 TIME(PS) = 1462.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -11809.1176 EKtot = 2786.7139 EPtot = -14595.8315 BOND = 30.8811 ANGLE = 183.2018 DIHED = 79.1681 1-4 NB = 12.3571 1-4 EEL = -2424.0256 VDWAALS = 1941.3935 EELEC = -14418.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 732000 TIME(PS) = 1464.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -11816.5752 EKtot = 2797.5676 EPtot = -14614.1428 BOND = 29.3841 ANGLE = 192.6393 DIHED = 78.9114 1-4 NB = 13.4164 1-4 EEL = -2442.1947 VDWAALS = 1977.9606 EELEC = -14464.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 733000 TIME(PS) = 1466.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -11790.1525 EKtot = 2817.4746 EPtot = -14607.6271 BOND = 32.1375 ANGLE = 179.6325 DIHED = 81.1885 1-4 NB = 14.3087 1-4 EEL = -2455.1477 VDWAALS = 1854.8775 EELEC = -14314.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 734000 TIME(PS) = 1468.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -11960.5851 EKtot = 2813.1929 EPtot = -14773.7780 BOND = 33.8657 ANGLE = 183.5064 DIHED = 80.2023 1-4 NB = 11.2156 1-4 EEL = -2434.8907 VDWAALS = 2011.4879 EELEC = -14659.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 296.72 PRESS = 0.0 Etot = -11923.2981 EKtot = 2752.4214 EPtot = -14675.7195 BOND = 29.7963 ANGLE = 186.3705 DIHED = 79.7831 1-4 NB = 14.4852 1-4 EEL = -2442.0028 VDWAALS = 1951.1608 EELEC = -14495.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 736000 TIME(PS) = 1472.000 TEMP(K) = 299.72 PRESS = 0.0 Etot = -11878.4211 EKtot = 2780.2517 EPtot = -14658.6728 BOND = 29.6573 ANGLE = 189.7195 DIHED = 84.3323 1-4 NB = 12.6957 1-4 EEL = -2439.3780 VDWAALS = 1972.9867 EELEC = -14508.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 737000 TIME(PS) = 1474.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -11986.5302 EKtot = 2787.1208 EPtot = -14773.6511 BOND = 23.4049 ANGLE = 190.3747 DIHED = 76.1928 1-4 NB = 11.3243 1-4 EEL = -2439.0208 VDWAALS = 2112.6442 EELEC = -14748.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 738000 TIME(PS) = 1476.000 TEMP(K) = 298.32 PRESS = 0.0 Etot = -11969.1681 EKtot = 2767.2617 EPtot = -14736.4299 BOND = 35.6333 ANGLE = 181.2966 DIHED = 76.4348 1-4 NB = 9.9165 1-4 EEL = -2438.0723 VDWAALS = 2062.6085 EELEC = -14664.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 739000 TIME(PS) = 1478.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -11965.6758 EKtot = 2796.4985 EPtot = -14762.1743 BOND = 37.9759 ANGLE = 179.7026 DIHED = 74.2012 1-4 NB = 11.7015 1-4 EEL = -2438.7761 VDWAALS = 1992.9121 EELEC = -14619.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -11971.9124 EKtot = 2782.4399 EPtot = -14754.3523 BOND = 23.0724 ANGLE = 186.1188 DIHED = 82.5174 1-4 NB = 12.8369 1-4 EEL = -2429.3714 VDWAALS = 1965.4028 EELEC = -14594.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 741000 TIME(PS) = 1482.000 TEMP(K) = 296.66 PRESS = 0.0 Etot = -11979.8859 EKtot = 2751.8521 EPtot = -14731.7379 BOND = 32.1274 ANGLE = 193.7217 DIHED = 74.9886 1-4 NB = 12.3825 1-4 EEL = -2439.4633 VDWAALS = 2094.0560 EELEC = -14699.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 742000 TIME(PS) = 1484.000 TEMP(K) = 306.69 PRESS = 0.0 Etot = -11905.9053 EKtot = 2844.9150 EPtot = -14750.8203 BOND = 31.7454 ANGLE = 187.6268 DIHED = 81.1001 1-4 NB = 15.4332 1-4 EEL = -2458.7616 VDWAALS = 1967.6587 EELEC = -14575.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 743000 TIME(PS) = 1486.000 TEMP(K) = 292.92 PRESS = 0.0 Etot = -11984.3139 EKtot = 2717.2217 EPtot = -14701.5356 BOND = 25.2048 ANGLE = 186.6903 DIHED = 77.0142 1-4 NB = 11.9071 1-4 EEL = -2438.2297 VDWAALS = 1924.9525 EELEC = -14489.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 744000 TIME(PS) = 1488.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -11944.1299 EKtot = 2823.0115 EPtot = -14767.1413 BOND = 35.3138 ANGLE = 178.4552 DIHED = 81.3614 1-4 NB = 15.3763 1-4 EEL = -2438.0992 VDWAALS = 1938.4324 EELEC = -14577.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 305.66 PRESS = 0.0 Etot = -11840.4216 EKtot = 2835.3293 EPtot = -14675.7509 BOND = 33.7045 ANGLE = 184.1677 DIHED = 80.1554 1-4 NB = 15.0420 1-4 EEL = -2444.7434 VDWAALS = 1819.8604 EELEC = -14363.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 746000 TIME(PS) = 1492.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -11880.7238 EKtot = 2815.1440 EPtot = -14695.8679 BOND = 30.8682 ANGLE = 183.4788 DIHED = 74.1994 1-4 NB = 13.7571 1-4 EEL = -2446.2857 VDWAALS = 1968.8820 EELEC = -14520.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 747000 TIME(PS) = 1494.000 TEMP(K) = 298.98 PRESS = 0.0 Etot = -11950.9991 EKtot = 2773.4363 EPtot = -14724.4354 BOND = 34.4882 ANGLE = 185.0914 DIHED = 82.0106 1-4 NB = 12.6433 1-4 EEL = -2440.7434 VDWAALS = 1950.3859 EELEC = -14548.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 748000 TIME(PS) = 1496.000 TEMP(K) = 298.33 PRESS = 0.0 Etot = -11900.4582 EKtot = 2767.3479 EPtot = -14667.8061 BOND = 32.7837 ANGLE = 193.3306 DIHED = 75.6735 1-4 NB = 14.4406 1-4 EEL = -2453.6827 VDWAALS = 1946.4417 EELEC = -14476.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 749000 TIME(PS) = 1498.000 TEMP(K) = 298.51 PRESS = 0.0 Etot = -12067.3092 EKtot = 2769.0232 EPtot = -14836.3324 BOND = 29.8035 ANGLE = 187.5467 DIHED = 84.0544 1-4 NB = 12.8078 1-4 EEL = -2433.4702 VDWAALS = 2037.7212 EELEC = -14754.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 291.78 PRESS = 0.0 Etot = -11995.8747 EKtot = 2706.6196 EPtot = -14702.4943 BOND = 21.9966 ANGLE = 175.5700 DIHED = 91.2531 1-4 NB = 12.3849 1-4 EEL = -2442.4813 VDWAALS = 1896.6080 EELEC = -14457.8255 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 751000 TIME(PS) = 1502.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -11936.6190 EKtot = 2801.9822 EPtot = -14738.6012 BOND = 26.7490 ANGLE = 185.5287 DIHED = 76.6922 1-4 NB = 12.6587 1-4 EEL = -2442.9857 VDWAALS = 1963.9060 EELEC = -14561.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 752000 TIME(PS) = 1504.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -11932.3861 EKtot = 2780.7092 EPtot = -14713.0953 BOND = 31.5673 ANGLE = 185.2522 DIHED = 75.5392 1-4 NB = 11.9033 1-4 EEL = -2431.5852 VDWAALS = 1975.3764 EELEC = -14561.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 753000 TIME(PS) = 1506.000 TEMP(K) = 313.69 PRESS = 0.0 Etot = -11744.7049 EKtot = 2909.8972 EPtot = -14654.6021 BOND = 27.3140 ANGLE = 187.0750 DIHED = 77.7567 1-4 NB = 12.3793 1-4 EEL = -2438.4370 VDWAALS = 1989.0908 EELEC = -14509.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 754000 TIME(PS) = 1508.000 TEMP(K) = 294.23 PRESS = 0.0 Etot = -11870.5483 EKtot = 2729.2983 EPtot = -14599.8466 BOND = 22.1688 ANGLE = 180.9498 DIHED = 80.2783 1-4 NB = 12.2366 1-4 EEL = -2440.9619 VDWAALS = 1879.3356 EELEC = -14333.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 298.87 PRESS = 0.0 Etot = -11948.1959 EKtot = 2772.3657 EPtot = -14720.5617 BOND = 25.0047 ANGLE = 188.9661 DIHED = 81.0620 1-4 NB = 13.5601 1-4 EEL = -2440.4437 VDWAALS = 1876.3314 EELEC = -14465.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 756000 TIME(PS) = 1512.000 TEMP(K) = 293.48 PRESS = 0.0 Etot = -12004.9857 EKtot = 2722.3665 EPtot = -14727.3522 BOND = 29.7969 ANGLE = 198.4318 DIHED = 80.6324 1-4 NB = 13.5880 1-4 EEL = -2439.9158 VDWAALS = 1954.0593 EELEC = -14563.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 757000 TIME(PS) = 1514.000 TEMP(K) = 305.80 PRESS = 0.0 Etot = -11854.4381 EKtot = 2836.6868 EPtot = -14691.1248 BOND = 30.3528 ANGLE = 184.9382 DIHED = 82.9631 1-4 NB = 13.7180 1-4 EEL = -2448.6040 VDWAALS = 1933.7629 EELEC = -14488.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 758000 TIME(PS) = 1516.000 TEMP(K) = 308.92 PRESS = 0.0 Etot = -11813.7802 EKtot = 2865.6174 EPtot = -14679.3976 BOND = 28.3012 ANGLE = 181.9537 DIHED = 77.9630 1-4 NB = 11.5689 1-4 EEL = -2430.9520 VDWAALS = 1925.1766 EELEC = -14473.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 759000 TIME(PS) = 1518.000 TEMP(K) = 297.31 PRESS = 0.0 Etot = -11856.8134 EKtot = 2757.8821 EPtot = -14614.6955 BOND = 25.0350 ANGLE = 195.1223 DIHED = 78.7372 1-4 NB = 11.6714 1-4 EEL = -2425.5793 VDWAALS = 1897.8916 EELEC = -14397.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 299.41 PRESS = 0.0 Etot = -11917.5784 EKtot = 2777.4265 EPtot = -14695.0050 BOND = 39.9252 ANGLE = 183.4819 DIHED = 75.9333 1-4 NB = 16.0771 1-4 EEL = -2450.7167 VDWAALS = 2044.2617 EELEC = -14603.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 761000 TIME(PS) = 1522.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -11900.7595 EKtot = 2817.8923 EPtot = -14718.6518 BOND = 29.8611 ANGLE = 181.6056 DIHED = 80.9779 1-4 NB = 14.7356 1-4 EEL = -2446.4280 VDWAALS = 2007.8229 EELEC = -14587.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 762000 TIME(PS) = 1524.000 TEMP(K) = 307.35 PRESS = 0.0 Etot = -12006.5395 EKtot = 2851.0242 EPtot = -14857.5637 BOND = 32.3526 ANGLE = 188.2978 DIHED = 78.0966 1-4 NB = 11.3440 1-4 EEL = -2431.5948 VDWAALS = 2025.5380 EELEC = -14761.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 763000 TIME(PS) = 1526.000 TEMP(K) = 298.93 PRESS = 0.0 Etot = -11860.8778 EKtot = 2772.9546 EPtot = -14633.8324 BOND = 36.5491 ANGLE = 188.2301 DIHED = 79.4694 1-4 NB = 13.1013 1-4 EEL = -2442.6600 VDWAALS = 1965.1572 EELEC = -14473.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 764000 TIME(PS) = 1528.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -11898.3431 EKtot = 2817.4053 EPtot = -14715.7484 BOND = 26.1218 ANGLE = 188.3930 DIHED = 82.5337 1-4 NB = 12.3134 1-4 EEL = -2435.7533 VDWAALS = 1919.1804 EELEC = -14508.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -11915.9168 EKtot = 2803.2910 EPtot = -14719.2078 BOND = 35.1835 ANGLE = 184.9201 DIHED = 75.9630 1-4 NB = 14.9407 1-4 EEL = -2452.0401 VDWAALS = 1972.5842 EELEC = -14550.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 766000 TIME(PS) = 1532.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -11822.6728 EKtot = 2793.1819 EPtot = -14615.8547 BOND = 34.0410 ANGLE = 190.6402 DIHED = 77.9743 1-4 NB = 10.5599 1-4 EEL = -2437.4679 VDWAALS = 1858.1219 EELEC = -14349.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 767000 TIME(PS) = 1534.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -11950.7224 EKtot = 2808.0461 EPtot = -14758.7685 BOND = 40.0054 ANGLE = 199.2981 DIHED = 77.5336 1-4 NB = 11.1169 1-4 EEL = -2425.7117 VDWAALS = 1944.3575 EELEC = -14605.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 768000 TIME(PS) = 1536.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -11946.7394 EKtot = 2796.8406 EPtot = -14743.5799 BOND = 39.2490 ANGLE = 187.1112 DIHED = 75.0404 1-4 NB = 13.8949 1-4 EEL = -2443.9215 VDWAALS = 1985.2177 EELEC = -14600.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 769000 TIME(PS) = 1538.000 TEMP(K) = 309.25 PRESS = 0.0 Etot = -11753.2001 EKtot = 2868.6570 EPtot = -14621.8570 BOND = 27.1618 ANGLE = 182.6947 DIHED = 74.9270 1-4 NB = 12.1045 1-4 EEL = -2432.0510 VDWAALS = 1841.2174 EELEC = -14327.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 294.87 PRESS = 0.0 Etot = -11949.8061 EKtot = 2735.2805 EPtot = -14685.0866 BOND = 38.7533 ANGLE = 175.5479 DIHED = 77.2544 1-4 NB = 12.5390 1-4 EEL = -2439.5415 VDWAALS = 1941.6660 EELEC = -14491.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 771000 TIME(PS) = 1542.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -11977.6244 EKtot = 2793.9082 EPtot = -14771.5326 BOND = 34.1791 ANGLE = 176.1475 DIHED = 81.2701 1-4 NB = 11.4429 1-4 EEL = -2441.1780 VDWAALS = 1964.2026 EELEC = -14597.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 772000 TIME(PS) = 1544.000 TEMP(K) = 290.62 PRESS = 0.0 Etot = -12006.7304 EKtot = 2695.8809 EPtot = -14702.6112 BOND = 29.5015 ANGLE = 183.3741 DIHED = 74.2860 1-4 NB = 12.8935 1-4 EEL = -2437.2638 VDWAALS = 1966.9094 EELEC = -14532.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 773000 TIME(PS) = 1546.000 TEMP(K) = 295.44 PRESS = 0.0 Etot = -12007.9715 EKtot = 2740.5339 EPtot = -14748.5055 BOND = 27.7904 ANGLE = 178.3958 DIHED = 71.8221 1-4 NB = 13.2353 1-4 EEL = -2432.3430 VDWAALS = 1961.8586 EELEC = -14569.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 774000 TIME(PS) = 1548.000 TEMP(K) = 290.10 PRESS = 0.0 Etot = -12075.9997 EKtot = 2691.0237 EPtot = -14767.0234 BOND = 35.5404 ANGLE = 184.3277 DIHED = 81.6942 1-4 NB = 13.9044 1-4 EEL = -2444.9618 VDWAALS = 2041.6102 EELEC = -14679.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -11839.8828 EKtot = 2818.3428 EPtot = -14658.2256 BOND = 32.9964 ANGLE = 194.4354 DIHED = 81.3994 1-4 NB = 11.3023 1-4 EEL = -2439.8433 VDWAALS = 2039.0568 EELEC = -14577.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 776000 TIME(PS) = 1552.000 TEMP(K) = 298.46 PRESS = 0.0 Etot = -12057.1039 EKtot = 2768.5342 EPtot = -14825.6380 BOND = 31.0587 ANGLE = 194.5729 DIHED = 73.4196 1-4 NB = 12.0414 1-4 EEL = -2433.8139 VDWAALS = 2007.2093 EELEC = -14710.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 777000 TIME(PS) = 1554.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -12030.5948 EKtot = 2804.9214 EPtot = -14835.5162 BOND = 33.2211 ANGLE = 185.6948 DIHED = 72.9050 1-4 NB = 13.0180 1-4 EEL = -2437.4078 VDWAALS = 1983.2651 EELEC = -14686.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 778000 TIME(PS) = 1556.000 TEMP(K) = 296.51 PRESS = 0.0 Etot = -11982.1810 EKtot = 2750.5066 EPtot = -14732.6875 BOND = 28.0590 ANGLE = 191.7233 DIHED = 76.6851 1-4 NB = 13.0983 1-4 EEL = -2433.7181 VDWAALS = 2046.0216 EELEC = -14654.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 779000 TIME(PS) = 1558.000 TEMP(K) = 305.97 PRESS = 0.0 Etot = -11965.1533 EKtot = 2838.2188 EPtot = -14803.3720 BOND = 29.5028 ANGLE = 182.5619 DIHED = 80.5089 1-4 NB = 12.4755 1-4 EEL = -2424.9903 VDWAALS = 1987.6580 EELEC = -14671.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 307.23 PRESS = 0.0 Etot = -11894.5342 EKtot = 2849.9636 EPtot = -14744.4979 BOND = 30.1625 ANGLE = 185.6896 DIHED = 76.2531 1-4 NB = 13.8612 1-4 EEL = -2438.8857 VDWAALS = 1999.1086 EELEC = -14610.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 781000 TIME(PS) = 1562.000 TEMP(K) = 299.09 PRESS = 0.0 Etot = -11989.4465 EKtot = 2774.3911 EPtot = -14763.8376 BOND = 41.4564 ANGLE = 185.6085 DIHED = 79.1804 1-4 NB = 14.4408 1-4 EEL = -2445.0272 VDWAALS = 2000.6744 EELEC = -14640.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 782000 TIME(PS) = 1564.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -11975.7600 EKtot = 2799.4797 EPtot = -14775.2397 BOND = 32.4502 ANGLE = 190.9046 DIHED = 74.5235 1-4 NB = 12.0895 1-4 EEL = -2437.7925 VDWAALS = 2037.2059 EELEC = -14684.6211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 783000 TIME(PS) = 1566.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -11984.1406 EKtot = 2817.4761 EPtot = -14801.6167 BOND = 29.4168 ANGLE = 182.4354 DIHED = 80.5330 1-4 NB = 12.4577 1-4 EEL = -2437.3547 VDWAALS = 2027.4501 EELEC = -14696.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 784000 TIME(PS) = 1568.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -11906.8152 EKtot = 2807.9033 EPtot = -14714.7185 BOND = 32.5905 ANGLE = 181.4196 DIHED = 78.1096 1-4 NB = 16.1584 1-4 EEL = -2450.3641 VDWAALS = 2023.7560 EELEC = -14596.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 297.88 PRESS = 0.0 Etot = -11999.8906 EKtot = 2763.2073 EPtot = -14763.0979 BOND = 24.7010 ANGLE = 184.1436 DIHED = 79.4389 1-4 NB = 13.6590 1-4 EEL = -2437.6823 VDWAALS = 2010.5565 EELEC = -14637.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 786000 TIME(PS) = 1572.000 TEMP(K) = 294.74 PRESS = 0.0 Etot = -11931.0651 EKtot = 2734.0935 EPtot = -14665.1586 BOND = 35.3827 ANGLE = 188.4595 DIHED = 75.1105 1-4 NB = 15.6446 1-4 EEL = -2448.4645 VDWAALS = 1910.5165 EELEC = -14441.8079 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 787000 TIME(PS) = 1574.000 TEMP(K) = 298.96 PRESS = 0.0 Etot = -11944.6440 EKtot = 2773.1711 EPtot = -14717.8151 BOND = 35.4344 ANGLE = 194.5710 DIHED = 80.2822 1-4 NB = 11.6543 1-4 EEL = -2433.4702 VDWAALS = 1889.0026 EELEC = -14495.2894 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 788000 TIME(PS) = 1576.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -11934.6949 EKtot = 2795.1567 EPtot = -14729.8517 BOND = 25.7755 ANGLE = 184.3870 DIHED = 79.1375 1-4 NB = 13.4316 1-4 EEL = -2436.8213 VDWAALS = 1986.7962 EELEC = -14582.5581 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 789000 TIME(PS) = 1578.000 TEMP(K) = 292.69 PRESS = 0.0 Etot = -11976.8398 EKtot = 2715.0688 EPtot = -14691.9087 BOND = 25.4460 ANGLE = 187.5021 DIHED = 75.1594 1-4 NB = 13.1582 1-4 EEL = -2444.4821 VDWAALS = 1848.1410 EELEC = -14396.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -11864.4678 EKtot = 2800.1768 EPtot = -14664.6446 BOND = 33.6405 ANGLE = 181.5887 DIHED = 82.9003 1-4 NB = 10.4132 1-4 EEL = -2408.1453 VDWAALS = 1995.7721 EELEC = -14560.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 791000 TIME(PS) = 1582.000 TEMP(K) = 297.50 PRESS = 0.0 Etot = -11899.1968 EKtot = 2759.7051 EPtot = -14658.9018 BOND = 26.7732 ANGLE = 178.3273 DIHED = 81.6571 1-4 NB = 13.2335 1-4 EEL = -2433.4019 VDWAALS = 1931.1534 EELEC = -14456.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 792000 TIME(PS) = 1584.000 TEMP(K) = 297.78 PRESS = 0.0 Etot = -11879.1233 EKtot = 2762.2925 EPtot = -14641.4158 BOND = 29.1237 ANGLE = 188.5753 DIHED = 78.1532 1-4 NB = 13.9535 1-4 EEL = -2447.0756 VDWAALS = 2005.9270 EELEC = -14510.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 793000 TIME(PS) = 1586.000 TEMP(K) = 299.37 PRESS = 0.0 Etot = -11978.1639 EKtot = 2777.0000 EPtot = -14755.1639 BOND = 33.8646 ANGLE = 193.4957 DIHED = 79.1521 1-4 NB = 13.6021 1-4 EEL = -2445.2046 VDWAALS = 1951.4188 EELEC = -14581.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 794000 TIME(PS) = 1588.000 TEMP(K) = 299.15 PRESS = 0.0 Etot = -12006.8948 EKtot = 2774.9465 EPtot = -14781.8413 BOND = 35.0777 ANGLE = 180.5635 DIHED = 79.2955 1-4 NB = 10.1087 1-4 EEL = -2436.2443 VDWAALS = 1924.6561 EELEC = -14575.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -11940.4731 EKtot = 2805.8992 EPtot = -14746.3722 BOND = 44.5666 ANGLE = 176.2768 DIHED = 75.8328 1-4 NB = 13.6750 1-4 EEL = -2441.5811 VDWAALS = 1963.2653 EELEC = -14578.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 796000 TIME(PS) = 1592.000 TEMP(K) = 296.80 PRESS = 0.0 Etot = -11923.6240 EKtot = 2753.1362 EPtot = -14676.7603 BOND = 31.0952 ANGLE = 192.9302 DIHED = 80.5339 1-4 NB = 13.5761 1-4 EEL = -2442.5712 VDWAALS = 2006.3169 EELEC = -14558.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 797000 TIME(PS) = 1594.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -11901.2540 EKtot = 2783.6145 EPtot = -14684.8685 BOND = 29.6905 ANGLE = 193.4892 DIHED = 80.4392 1-4 NB = 12.1052 1-4 EEL = -2435.9511 VDWAALS = 1980.8057 EELEC = -14545.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 798000 TIME(PS) = 1596.000 TEMP(K) = 292.10 PRESS = 0.0 Etot = -11961.7680 EKtot = 2709.5859 EPtot = -14671.3539 BOND = 33.2923 ANGLE = 187.0323 DIHED = 79.4186 1-4 NB = 13.1266 1-4 EEL = -2433.5382 VDWAALS = 1922.9756 EELEC = -14473.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 799000 TIME(PS) = 1598.000 TEMP(K) = 297.63 PRESS = 0.0 Etot = -12035.4400 EKtot = 2760.9138 EPtot = -14796.3538 BOND = 34.0068 ANGLE = 185.6419 DIHED = 75.5517 1-4 NB = 13.6745 1-4 EEL = -2443.3298 VDWAALS = 2031.3608 EELEC = -14693.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 295.56 PRESS = 0.0 Etot = -11961.3327 EKtot = 2741.6431 EPtot = -14702.9758 BOND = 30.9762 ANGLE = 186.8184 DIHED = 78.6908 1-4 NB = 14.4956 1-4 EEL = -2449.4052 VDWAALS = 1932.7291 EELEC = -14497.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 801000 TIME(PS) = 1602.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -11928.5032 EKtot = 2791.9380 EPtot = -14720.4412 BOND = 35.0401 ANGLE = 184.1336 DIHED = 79.2741 1-4 NB = 16.1323 1-4 EEL = -2445.1747 VDWAALS = 1919.7323 EELEC = -14509.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 802000 TIME(PS) = 1604.000 TEMP(K) = 294.47 PRESS = 0.0 Etot = -12011.1715 EKtot = 2731.5967 EPtot = -14742.7682 BOND = 32.5148 ANGLE = 184.4177 DIHED = 81.1478 1-4 NB = 14.6243 1-4 EEL = -2447.6708 VDWAALS = 1957.2509 EELEC = -14565.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 803000 TIME(PS) = 1606.000 TEMP(K) = 291.31 PRESS = 0.0 Etot = -12067.4210 EKtot = 2702.2292 EPtot = -14769.6502 BOND = 30.5889 ANGLE = 185.5298 DIHED = 75.6898 1-4 NB = 11.4553 1-4 EEL = -2428.7395 VDWAALS = 1996.8132 EELEC = -14640.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 804000 TIME(PS) = 1608.000 TEMP(K) = 299.06 PRESS = 0.0 Etot = -11991.0364 EKtot = 2774.1731 EPtot = -14765.2095 BOND = 27.9948 ANGLE = 189.0530 DIHED = 78.9785 1-4 NB = 12.3540 1-4 EEL = -2451.9264 VDWAALS = 2037.8777 EELEC = -14659.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 298.06 PRESS = 0.0 Etot = -11982.6267 EKtot = 2764.8750 EPtot = -14747.5017 BOND = 27.0133 ANGLE = 197.3199 DIHED = 78.3363 1-4 NB = 14.3608 1-4 EEL = -2446.0841 VDWAALS = 1984.1845 EELEC = -14602.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 806000 TIME(PS) = 1612.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -11943.9059 EKtot = 2797.4939 EPtot = -14741.3998 BOND = 27.5716 ANGLE = 184.3239 DIHED = 78.6374 1-4 NB = 13.5840 1-4 EEL = -2432.8825 VDWAALS = 2038.6271 EELEC = -14651.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 807000 TIME(PS) = 1614.000 TEMP(K) = 298.78 PRESS = 0.0 Etot = -11933.9951 EKtot = 2771.5662 EPtot = -14705.5613 BOND = 30.5594 ANGLE = 185.5341 DIHED = 76.1056 1-4 NB = 11.7048 1-4 EEL = -2434.2948 VDWAALS = 1928.1420 EELEC = -14503.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 808000 TIME(PS) = 1616.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -11818.4316 EKtot = 2792.1846 EPtot = -14610.6162 BOND = 26.2451 ANGLE = 183.5148 DIHED = 77.8288 1-4 NB = 13.2479 1-4 EEL = -2435.4384 VDWAALS = 1884.0189 EELEC = -14360.0333 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 809000 TIME(PS) = 1618.000 TEMP(K) = 307.45 PRESS = 0.0 Etot = -11822.7240 EKtot = 2851.9819 EPtot = -14674.7059 BOND = 27.0873 ANGLE = 184.8269 DIHED = 78.3933 1-4 NB = 13.3616 1-4 EEL = -2436.7524 VDWAALS = 2035.6476 EELEC = -14577.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 306.35 PRESS = 0.0 Etot = -11806.5784 EKtot = 2841.8032 EPtot = -14648.3816 BOND = 31.6142 ANGLE = 185.1922 DIHED = 82.6080 1-4 NB = 14.8138 1-4 EEL = -2443.3364 VDWAALS = 1849.4521 EELEC = -14368.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 811000 TIME(PS) = 1622.000 TEMP(K) = 297.74 PRESS = 0.0 Etot = -11922.6537 EKtot = 2761.9070 EPtot = -14684.5606 BOND = 38.5458 ANGLE = 195.1319 DIHED = 76.8133 1-4 NB = 15.5111 1-4 EEL = -2443.0062 VDWAALS = 1945.7551 EELEC = -14513.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 812000 TIME(PS) = 1624.000 TEMP(K) = 295.88 PRESS = 0.0 Etot = -12025.7582 EKtot = 2744.6641 EPtot = -14770.4223 BOND = 22.3901 ANGLE = 187.3861 DIHED = 77.2007 1-4 NB = 12.8472 1-4 EEL = -2438.4256 VDWAALS = 1986.7355 EELEC = -14618.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 813000 TIME(PS) = 1626.000 TEMP(K) = 297.70 PRESS = 0.0 Etot = -11890.9975 EKtot = 2761.5330 EPtot = -14652.5304 BOND = 30.0678 ANGLE = 182.0564 DIHED = 80.4044 1-4 NB = 12.2712 1-4 EEL = -2455.6586 VDWAALS = 1970.3561 EELEC = -14472.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 814000 TIME(PS) = 1628.000 TEMP(K) = 305.38 PRESS = 0.0 Etot = -11832.6976 EKtot = 2832.8118 EPtot = -14665.5094 BOND = 32.2358 ANGLE = 189.7803 DIHED = 74.9523 1-4 NB = 11.2727 1-4 EEL = -2439.1933 VDWAALS = 1915.2293 EELEC = -14449.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -11844.7496 EKtot = 2813.2815 EPtot = -14658.0311 BOND = 38.6114 ANGLE = 190.8948 DIHED = 81.9605 1-4 NB = 16.2532 1-4 EEL = -2446.5327 VDWAALS = 1973.4074 EELEC = -14512.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 816000 TIME(PS) = 1632.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -11862.8915 EKtot = 2806.8635 EPtot = -14669.7550 BOND = 35.7199 ANGLE = 185.8386 DIHED = 81.8630 1-4 NB = 14.0178 1-4 EEL = -2455.5134 VDWAALS = 2003.7253 EELEC = -14535.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 817000 TIME(PS) = 1634.000 TEMP(K) = 306.56 PRESS = 0.0 Etot = -11791.8109 EKtot = 2843.6895 EPtot = -14635.5004 BOND = 29.8640 ANGLE = 187.3218 DIHED = 75.6728 1-4 NB = 15.1410 1-4 EEL = -2447.1793 VDWAALS = 1908.3606 EELEC = -14404.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 818000 TIME(PS) = 1636.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -11917.5071 EKtot = 2798.3389 EPtot = -14715.8460 BOND = 28.8496 ANGLE = 182.4324 DIHED = 75.7387 1-4 NB = 12.6239 1-4 EEL = -2455.1027 VDWAALS = 1946.9974 EELEC = -14507.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 819000 TIME(PS) = 1638.000 TEMP(K) = 295.56 PRESS = 0.0 Etot = -12014.4221 EKtot = 2741.7227 EPtot = -14756.1448 BOND = 39.3989 ANGLE = 185.4899 DIHED = 79.0578 1-4 NB = 13.7755 1-4 EEL = -2436.0043 VDWAALS = 1946.1958 EELEC = -14584.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -11850.1370 EKtot = 2812.9736 EPtot = -14663.1107 BOND = 25.3351 ANGLE = 185.2605 DIHED = 84.2737 1-4 NB = 13.0395 1-4 EEL = -2436.8460 VDWAALS = 1924.1480 EELEC = -14458.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 821000 TIME(PS) = 1642.000 TEMP(K) = 309.14 PRESS = 0.0 Etot = -11835.8556 EKtot = 2867.6106 EPtot = -14703.4662 BOND = 37.0467 ANGLE = 185.9844 DIHED = 78.3437 1-4 NB = 14.2841 1-4 EEL = -2448.0219 VDWAALS = 1965.4130 EELEC = -14536.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 822000 TIME(PS) = 1644.000 TEMP(K) = 291.56 PRESS = 0.0 Etot = -11980.5461 EKtot = 2704.5444 EPtot = -14685.0905 BOND = 29.9325 ANGLE = 175.2769 DIHED = 82.7347 1-4 NB = 11.7239 1-4 EEL = -2439.0996 VDWAALS = 1855.9647 EELEC = -14401.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 823000 TIME(PS) = 1646.000 TEMP(K) = 296.27 PRESS = 0.0 Etot = -11944.2208 EKtot = 2748.2227 EPtot = -14692.4435 BOND = 37.2251 ANGLE = 188.0266 DIHED = 78.8292 1-4 NB = 13.5027 1-4 EEL = -2432.6271 VDWAALS = 1993.6210 EELEC = -14571.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 824000 TIME(PS) = 1648.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -11880.4022 EKtot = 2795.2793 EPtot = -14675.6815 BOND = 30.9471 ANGLE = 184.8531 DIHED = 81.6575 1-4 NB = 13.4780 1-4 EEL = -2438.7085 VDWAALS = 1931.5332 EELEC = -14479.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 295.24 PRESS = 0.0 Etot = -11888.9171 EKtot = 2738.6875 EPtot = -14627.6046 BOND = 37.6569 ANGLE = 181.5980 DIHED = 77.5787 1-4 NB = 12.7229 1-4 EEL = -2442.8834 VDWAALS = 1992.4060 EELEC = -14486.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 826000 TIME(PS) = 1652.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -11928.0101 EKtot = 2786.1392 EPtot = -14714.1493 BOND = 35.3579 ANGLE = 189.3645 DIHED = 74.6897 1-4 NB = 9.1924 1-4 EEL = -2417.4459 VDWAALS = 2013.5061 EELEC = -14618.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 827000 TIME(PS) = 1654.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -11974.8976 EKtot = 2802.3506 EPtot = -14777.2482 BOND = 25.0196 ANGLE = 171.2920 DIHED = 78.7966 1-4 NB = 11.8276 1-4 EEL = -2439.0191 VDWAALS = 1934.3326 EELEC = -14559.4975 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 828000 TIME(PS) = 1656.000 TEMP(K) = 298.97 PRESS = 0.0 Etot = -11898.8312 EKtot = 2773.3237 EPtot = -14672.1550 BOND = 30.3233 ANGLE = 183.1071 DIHED = 80.2171 1-4 NB = 15.8845 1-4 EEL = -2438.0322 VDWAALS = 1925.8708 EELEC = -14469.5254 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 829000 TIME(PS) = 1658.000 TEMP(K) = 294.90 PRESS = 0.0 Etot = -11974.1767 EKtot = 2735.5171 EPtot = -14709.6938 BOND = 33.8554 ANGLE = 187.9338 DIHED = 84.8267 1-4 NB = 14.7447 1-4 EEL = -2446.2072 VDWAALS = 1943.8589 EELEC = -14528.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -11944.3223 EKtot = 2803.2502 EPtot = -14747.5725 BOND = 25.0037 ANGLE = 186.5136 DIHED = 81.1260 1-4 NB = 11.3778 1-4 EEL = -2444.5785 VDWAALS = 1973.7735 EELEC = -14580.7887 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 831000 TIME(PS) = 1662.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -11903.6802 EKtot = 2807.1333 EPtot = -14710.8135 BOND = 28.5253 ANGLE = 185.4487 DIHED = 78.2896 1-4 NB = 11.6867 1-4 EEL = -2438.3685 VDWAALS = 1969.3236 EELEC = -14545.7187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 832000 TIME(PS) = 1664.000 TEMP(K) = 295.92 PRESS = 0.0 Etot = -11967.7323 EKtot = 2745.0535 EPtot = -14712.7858 BOND = 37.4827 ANGLE = 186.1654 DIHED = 78.9451 1-4 NB = 13.2209 1-4 EEL = -2440.8203 VDWAALS = 1966.8319 EELEC = -14554.6116 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 833000 TIME(PS) = 1666.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -11845.1183 EKtot = 2813.3496 EPtot = -14658.4679 BOND = 28.1568 ANGLE = 182.7901 DIHED = 76.5089 1-4 NB = 13.8967 1-4 EEL = -2433.3282 VDWAALS = 1936.1899 EELEC = -14462.6822 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 834000 TIME(PS) = 1668.000 TEMP(K) = 311.04 PRESS = 0.0 Etot = -11812.0226 EKtot = 2885.2419 EPtot = -14697.2645 BOND = 27.7670 ANGLE = 185.8594 DIHED = 77.1826 1-4 NB = 13.4808 1-4 EEL = -2451.8750 VDWAALS = 1969.4774 EELEC = -14519.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 305.86 PRESS = 0.0 Etot = -11945.5757 EKtot = 2837.2649 EPtot = -14782.8406 BOND = 25.4634 ANGLE = 182.8938 DIHED = 76.3538 1-4 NB = 10.3826 1-4 EEL = -2435.5043 VDWAALS = 1879.7847 EELEC = -14522.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 836000 TIME(PS) = 1672.000 TEMP(K) = 296.72 PRESS = 0.0 Etot = -11970.0603 EKtot = 2752.4138 EPtot = -14722.4741 BOND = 28.6803 ANGLE = 184.3697 DIHED = 76.1287 1-4 NB = 12.8467 1-4 EEL = -2442.6125 VDWAALS = 1930.5832 EELEC = -14512.4703 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 837000 TIME(PS) = 1674.000 TEMP(K) = 299.18 PRESS = 0.0 Etot = -11896.4791 EKtot = 2775.2803 EPtot = -14671.7594 BOND = 29.0319 ANGLE = 185.3172 DIHED = 78.5270 1-4 NB = 15.4564 1-4 EEL = -2443.2560 VDWAALS = 1889.0715 EELEC = -14425.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 838000 TIME(PS) = 1676.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -11931.4444 EKtot = 2807.4302 EPtot = -14738.8746 BOND = 33.8096 ANGLE = 182.4625 DIHED = 78.7181 1-4 NB = 16.3581 1-4 EEL = -2441.0778 VDWAALS = 1965.3073 EELEC = -14574.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 839000 TIME(PS) = 1678.000 TEMP(K) = 294.85 PRESS = 0.0 Etot = -11850.8161 EKtot = 2735.0959 EPtot = -14585.9121 BOND = 34.6710 ANGLE = 197.4998 DIHED = 80.4817 1-4 NB = 15.1687 1-4 EEL = -2447.4518 VDWAALS = 1935.8027 EELEC = -14402.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 307.38 PRESS = 0.0 Etot = -11932.5676 EKtot = 2851.3015 EPtot = -14783.8692 BOND = 31.2812 ANGLE = 183.3951 DIHED = 77.3471 1-4 NB = 12.4596 1-4 EEL = -2449.2118 VDWAALS = 1955.7191 EELEC = -14594.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 841000 TIME(PS) = 1682.000 TEMP(K) = 310.80 PRESS = 0.0 Etot = -11785.0438 EKtot = 2883.0767 EPtot = -14668.1204 BOND = 31.9941 ANGLE = 181.4854 DIHED = 78.5755 1-4 NB = 14.3838 1-4 EEL = -2446.3301 VDWAALS = 1957.5134 EELEC = -14485.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 842000 TIME(PS) = 1684.000 TEMP(K) = 298.41 PRESS = 0.0 Etot = -11965.5520 EKtot = 2768.0774 EPtot = -14733.6294 BOND = 34.2913 ANGLE = 183.6504 DIHED = 78.3336 1-4 NB = 12.9295 1-4 EEL = -2454.4862 VDWAALS = 1911.5901 EELEC = -14499.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 843000 TIME(PS) = 1686.000 TEMP(K) = 297.34 PRESS = 0.0 Etot = -11967.0425 EKtot = 2758.1462 EPtot = -14725.1887 BOND = 25.1100 ANGLE = 195.9722 DIHED = 78.4239 1-4 NB = 12.6057 1-4 EEL = -2437.9315 VDWAALS = 2031.7751 EELEC = -14631.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 844000 TIME(PS) = 1688.000 TEMP(K) = 297.76 PRESS = 0.0 Etot = -11980.1902 EKtot = 2762.1257 EPtot = -14742.3159 BOND = 25.9321 ANGLE = 183.0491 DIHED = 79.6599 1-4 NB = 15.1576 1-4 EEL = -2452.4358 VDWAALS = 1948.2391 EELEC = -14541.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 305.02 PRESS = 0.0 Etot = -11900.6400 EKtot = 2829.4431 EPtot = -14730.0831 BOND = 31.1184 ANGLE = 181.8489 DIHED = 77.7213 1-4 NB = 12.4751 1-4 EEL = -2434.0743 VDWAALS = 1924.9999 EELEC = -14524.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 846000 TIME(PS) = 1692.000 TEMP(K) = 298.90 PRESS = 0.0 Etot = -11987.9353 EKtot = 2772.6648 EPtot = -14760.6001 BOND = 28.2934 ANGLE = 195.6939 DIHED = 76.1040 1-4 NB = 15.1840 1-4 EEL = -2460.0861 VDWAALS = 1976.3675 EELEC = -14592.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 847000 TIME(PS) = 1694.000 TEMP(K) = 290.12 PRESS = 0.0 Etot = -12055.7974 EKtot = 2691.1970 EPtot = -14746.9944 BOND = 33.4558 ANGLE = 184.6393 DIHED = 77.9669 1-4 NB = 14.5098 1-4 EEL = -2445.3674 VDWAALS = 1991.4422 EELEC = -14603.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 848000 TIME(PS) = 1696.000 TEMP(K) = 305.66 PRESS = 0.0 Etot = -11905.8502 EKtot = 2835.3286 EPtot = -14741.1789 BOND = 29.7105 ANGLE = 173.8482 DIHED = 77.8346 1-4 NB = 14.3312 1-4 EEL = -2441.7044 VDWAALS = 1990.4021 EELEC = -14585.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 849000 TIME(PS) = 1698.000 TEMP(K) = 296.71 PRESS = 0.0 Etot = -11850.8105 EKtot = 2752.3267 EPtot = -14603.1372 BOND = 24.6713 ANGLE = 178.2767 DIHED = 78.9199 1-4 NB = 13.4137 1-4 EEL = -2441.0672 VDWAALS = 1883.7130 EELEC = -14341.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 296.91 PRESS = 0.0 Etot = -11964.3062 EKtot = 2754.2024 EPtot = -14718.5086 BOND = 35.4563 ANGLE = 179.7069 DIHED = 75.7041 1-4 NB = 12.5034 1-4 EEL = -2438.3116 VDWAALS = 2018.0674 EELEC = -14601.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 851000 TIME(PS) = 1702.000 TEMP(K) = 295.62 PRESS = 0.0 Etot = -11986.2840 EKtot = 2742.2725 EPtot = -14728.5565 BOND = 24.5091 ANGLE = 183.5285 DIHED = 80.4366 1-4 NB = 15.0719 1-4 EEL = -2445.3094 VDWAALS = 1948.7293 EELEC = -14535.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 852000 TIME(PS) = 1704.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -11942.5565 EKtot = 2781.8462 EPtot = -14724.4027 BOND = 27.0044 ANGLE = 189.1446 DIHED = 76.1476 1-4 NB = 14.6381 1-4 EEL = -2443.3423 VDWAALS = 2000.2984 EELEC = -14588.2935 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 853000 TIME(PS) = 1706.000 TEMP(K) = 297.86 PRESS = 0.0 Etot = -11948.1179 EKtot = 2762.9966 EPtot = -14711.1145 BOND = 27.6497 ANGLE = 194.3303 DIHED = 76.5028 1-4 NB = 12.3995 1-4 EEL = -2423.0448 VDWAALS = 1972.8096 EELEC = -14571.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 854000 TIME(PS) = 1708.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -11888.5654 EKtot = 2788.5176 EPtot = -14677.0830 BOND = 33.7436 ANGLE = 182.7723 DIHED = 81.8809 1-4 NB = 14.4603 1-4 EEL = -2454.9748 VDWAALS = 1961.1184 EELEC = -14496.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -11947.0625 EKtot = 2813.8943 EPtot = -14760.9568 BOND = 32.0141 ANGLE = 184.9762 DIHED = 76.7553 1-4 NB = 13.1405 1-4 EEL = -2438.0612 VDWAALS = 1972.0168 EELEC = -14601.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 856000 TIME(PS) = 1712.000 TEMP(K) = 296.92 PRESS = 0.0 Etot = -11891.8975 EKtot = 2754.2944 EPtot = -14646.1919 BOND = 30.2137 ANGLE = 174.1660 DIHED = 75.1472 1-4 NB = 14.7519 1-4 EEL = -2445.7149 VDWAALS = 1862.5760 EELEC = -14357.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 -40.34266 wrapping first mol.: 0.00000 0.00000 -40.34266 NSTEP = 857000 TIME(PS) = 1714.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -11894.6520 EKtot = 2800.6846 EPtot = -14695.3365 BOND = 30.6944 ANGLE = 188.4194 DIHED = 88.1525 1-4 NB = 13.8320 1-4 EEL = -2457.2060 VDWAALS = 1990.0425 EELEC = -14549.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 858000 TIME(PS) = 1716.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -11990.7898 EKtot = 2780.8311 EPtot = -14771.6209 BOND = 28.8335 ANGLE = 183.0709 DIHED = 81.9403 1-4 NB = 14.7362 1-4 EEL = -2450.0528 VDWAALS = 1975.5448 EELEC = -14605.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 859000 TIME(PS) = 1718.000 TEMP(K) = 305.46 PRESS = 0.0 Etot = -12035.5174 EKtot = 2833.5093 EPtot = -14869.0267 BOND = 29.9253 ANGLE = 200.1923 DIHED = 78.8579 1-4 NB = 11.7627 1-4 EEL = -2441.4417 VDWAALS = 2068.7292 EELEC = -14817.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -11863.0435 EKtot = 2787.8635 EPtot = -14650.9071 BOND = 32.0944 ANGLE = 189.6702 DIHED = 76.7343 1-4 NB = 11.9006 1-4 EEL = -2434.8417 VDWAALS = 1962.7926 EELEC = -14489.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 861000 TIME(PS) = 1722.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -11900.1024 EKtot = 2782.7524 EPtot = -14682.8548 BOND = 28.8239 ANGLE = 186.8355 DIHED = 74.7380 1-4 NB = 13.7558 1-4 EEL = -2452.8015 VDWAALS = 1795.8164 EELEC = -14330.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 862000 TIME(PS) = 1724.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -11827.9825 EKtot = 2796.1267 EPtot = -14624.1092 BOND = 31.9990 ANGLE = 175.9316 DIHED = 83.4286 1-4 NB = 13.0108 1-4 EEL = -2451.2886 VDWAALS = 1883.9245 EELEC = -14361.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 863000 TIME(PS) = 1726.000 TEMP(K) = 298.51 PRESS = 0.0 Etot = -11835.7403 EKtot = 2769.0593 EPtot = -14604.7996 BOND = 31.8143 ANGLE = 184.3481 DIHED = 78.9454 1-4 NB = 12.4772 1-4 EEL = -2435.7953 VDWAALS = 1936.0404 EELEC = -14412.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 864000 TIME(PS) = 1728.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -11886.9272 EKtot = 2820.8772 EPtot = -14707.8044 BOND = 34.0269 ANGLE = 186.3016 DIHED = 75.9844 1-4 NB = 14.5063 1-4 EEL = -2449.0281 VDWAALS = 1970.1094 EELEC = -14539.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 296.86 PRESS = 0.0 Etot = -12017.6277 EKtot = 2753.7720 EPtot = -14771.3997 BOND = 28.7623 ANGLE = 185.8582 DIHED = 75.5321 1-4 NB = 14.5516 1-4 EEL = -2445.1666 VDWAALS = 2015.7874 EELEC = -14646.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 866000 TIME(PS) = 1732.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -11928.8994 EKtot = 2816.7920 EPtot = -14745.6914 BOND = 34.6773 ANGLE = 188.7239 DIHED = 75.9890 1-4 NB = 12.4125 1-4 EEL = -2441.9818 VDWAALS = 1959.4185 EELEC = -14574.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 867000 TIME(PS) = 1734.000 TEMP(K) = 299.44 PRESS = 0.0 Etot = -12009.5566 EKtot = 2777.6687 EPtot = -14787.2253 BOND = 42.3556 ANGLE = 188.1848 DIHED = 79.2509 1-4 NB = 14.8395 1-4 EEL = -2452.6483 VDWAALS = 2012.6248 EELEC = -14671.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 868000 TIME(PS) = 1736.000 TEMP(K) = 299.36 PRESS = 0.0 Etot = -11972.1542 EKtot = 2776.9343 EPtot = -14749.0885 BOND = 32.0345 ANGLE = 183.8071 DIHED = 85.9831 1-4 NB = 15.5375 1-4 EEL = -2455.0454 VDWAALS = 2029.0565 EELEC = -14640.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 869000 TIME(PS) = 1738.000 TEMP(K) = 298.39 PRESS = 0.0 Etot = -11909.1318 EKtot = 2767.9363 EPtot = -14677.0681 BOND = 29.0795 ANGLE = 183.0679 DIHED = 76.1898 1-4 NB = 11.9796 1-4 EEL = -2427.6633 VDWAALS = 1937.5529 EELEC = -14487.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 309.24 PRESS = 0.0 Etot = -11872.7349 EKtot = 2868.6211 EPtot = -14741.3560 BOND = 39.5177 ANGLE = 185.7198 DIHED = 79.8503 1-4 NB = 13.8550 1-4 EEL = -2439.4055 VDWAALS = 1981.8173 EELEC = -14602.7107 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 871000 TIME(PS) = 1742.000 TEMP(K) = 296.40 PRESS = 0.0 Etot = -11927.2966 EKtot = 2749.5127 EPtot = -14676.8093 BOND = 25.3074 ANGLE = 188.4882 DIHED = 83.2183 1-4 NB = 14.1442 1-4 EEL = -2440.8024 VDWAALS = 1942.9944 EELEC = -14490.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 872000 TIME(PS) = 1744.000 TEMP(K) = 298.21 PRESS = 0.0 Etot = -11937.4789 EKtot = 2766.2319 EPtot = -14703.7109 BOND = 30.7674 ANGLE = 190.1860 DIHED = 88.1242 1-4 NB = 15.1154 1-4 EEL = -2449.9276 VDWAALS = 1898.6161 EELEC = -14476.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 873000 TIME(PS) = 1746.000 TEMP(K) = 296.25 PRESS = 0.0 Etot = -11925.8921 EKtot = 2748.0688 EPtot = -14673.9610 BOND = 32.9475 ANGLE = 182.8500 DIHED = 74.1996 1-4 NB = 12.4213 1-4 EEL = -2440.3071 VDWAALS = 2019.5904 EELEC = -14555.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 874000 TIME(PS) = 1748.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -11887.7187 EKtot = 2776.5876 EPtot = -14664.3064 BOND = 34.6806 ANGLE = 188.7692 DIHED = 82.0566 1-4 NB = 12.3351 1-4 EEL = -2437.1505 VDWAALS = 1987.0342 EELEC = -14532.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 293.40 PRESS = 0.0 Etot = -11887.4318 EKtot = 2721.6519 EPtot = -14609.0837 BOND = 28.7073 ANGLE = 181.2313 DIHED = 76.5377 1-4 NB = 11.5297 1-4 EEL = -2436.5852 VDWAALS = 1961.7892 EELEC = -14432.2937 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 876000 TIME(PS) = 1752.000 TEMP(K) = 298.08 PRESS = 0.0 Etot = -11927.9096 EKtot = 2765.0391 EPtot = -14692.9487 BOND = 30.9630 ANGLE = 181.5179 DIHED = 79.8688 1-4 NB = 13.7375 1-4 EEL = -2439.9981 VDWAALS = 1904.2231 EELEC = -14463.2609 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 877000 TIME(PS) = 1754.000 TEMP(K) = 305.91 PRESS = 0.0 Etot = -11774.6645 EKtot = 2837.6873 EPtot = -14612.3517 BOND = 35.2888 ANGLE = 178.3236 DIHED = 79.9411 1-4 NB = 12.9150 1-4 EEL = -2441.9178 VDWAALS = 2022.1377 EELEC = -14499.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 878000 TIME(PS) = 1756.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -11937.9793 EKtot = 2790.9155 EPtot = -14728.8948 BOND = 34.2662 ANGLE = 186.1291 DIHED = 80.0381 1-4 NB = 15.5982 1-4 EEL = -2453.2055 VDWAALS = 1974.5561 EELEC = -14566.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 879000 TIME(PS) = 1758.000 TEMP(K) = 304.85 PRESS = 0.0 Etot = -11833.6339 EKtot = 2827.8296 EPtot = -14661.4635 BOND = 33.8812 ANGLE = 187.2045 DIHED = 75.8038 1-4 NB = 10.7091 1-4 EEL = -2442.7390 VDWAALS = 1942.4132 EELEC = -14468.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -12009.0758 EKtot = 2799.7957 EPtot = -14808.8714 BOND = 20.7498 ANGLE = 190.1754 DIHED = 73.0818 1-4 NB = 13.7123 1-4 EEL = -2445.5894 VDWAALS = 1964.0139 EELEC = -14625.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 881000 TIME(PS) = 1762.000 TEMP(K) = 287.92 PRESS = 0.0 Etot = -12065.7487 EKtot = 2670.7883 EPtot = -14736.5371 BOND = 31.3351 ANGLE = 187.7682 DIHED = 77.1047 1-4 NB = 14.8877 1-4 EEL = -2453.7029 VDWAALS = 1976.5180 EELEC = -14570.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 882000 TIME(PS) = 1764.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -11959.7914 EKtot = 2806.3711 EPtot = -14766.1625 BOND = 34.9056 ANGLE = 192.7250 DIHED = 78.1198 1-4 NB = 15.4384 1-4 EEL = -2446.0466 VDWAALS = 1996.9881 EELEC = -14638.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 883000 TIME(PS) = 1766.000 TEMP(K) = 296.43 PRESS = 0.0 Etot = -11990.5944 EKtot = 2749.7935 EPtot = -14740.3878 BOND = 31.9421 ANGLE = 172.6688 DIHED = 76.3589 1-4 NB = 13.3810 1-4 EEL = -2446.8318 VDWAALS = 2041.5049 EELEC = -14629.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 884000 TIME(PS) = 1768.000 TEMP(K) = 295.28 PRESS = 0.0 Etot = -11974.8497 EKtot = 2739.0884 EPtot = -14713.9381 BOND = 25.3726 ANGLE = 186.2291 DIHED = 82.1851 1-4 NB = 12.2613 1-4 EEL = -2435.5567 VDWAALS = 1976.7263 EELEC = -14561.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -11984.3645 EKtot = 2810.2783 EPtot = -14794.6428 BOND = 27.6068 ANGLE = 187.4417 DIHED = 77.4709 1-4 NB = 12.7903 1-4 EEL = -2450.1724 VDWAALS = 1954.7811 EELEC = -14604.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 886000 TIME(PS) = 1772.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -11848.4501 EKtot = 2786.0610 EPtot = -14634.5111 BOND = 43.6433 ANGLE = 189.7596 DIHED = 76.2039 1-4 NB = 16.7769 1-4 EEL = -2449.5738 VDWAALS = 1824.4398 EELEC = -14335.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 887000 TIME(PS) = 1774.000 TEMP(K) = 308.80 PRESS = 0.0 Etot = -11789.0657 EKtot = 2864.4753 EPtot = -14653.5410 BOND = 30.3698 ANGLE = 181.8532 DIHED = 85.1557 1-4 NB = 14.7729 1-4 EEL = -2446.3755 VDWAALS = 1863.7625 EELEC = -14383.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 888000 TIME(PS) = 1776.000 TEMP(K) = 304.54 PRESS = 0.0 Etot = -11880.4089 EKtot = 2824.9944 EPtot = -14705.4032 BOND = 33.7401 ANGLE = 194.4104 DIHED = 75.3421 1-4 NB = 12.6601 1-4 EEL = -2436.5044 VDWAALS = 1941.4903 EELEC = -14526.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 889000 TIME(PS) = 1778.000 TEMP(K) = 291.14 PRESS = 0.0 Etot = -11985.7863 EKtot = 2700.6538 EPtot = -14686.4401 BOND = 22.7929 ANGLE = 179.0814 DIHED = 76.1930 1-4 NB = 11.6845 1-4 EEL = -2438.7584 VDWAALS = 1945.2805 EELEC = -14482.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 298.01 PRESS = 0.0 Etot = -11961.2873 EKtot = 2764.3936 EPtot = -14725.6809 BOND = 26.6190 ANGLE = 188.0525 DIHED = 77.1283 1-4 NB = 13.2590 1-4 EEL = -2435.0438 VDWAALS = 2013.2146 EELEC = -14608.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 891000 TIME(PS) = 1782.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -12067.7448 EKtot = 2813.8857 EPtot = -14881.6305 BOND = 31.5494 ANGLE = 181.5320 DIHED = 81.2153 1-4 NB = 14.5323 1-4 EEL = -2448.9069 VDWAALS = 2052.7808 EELEC = -14794.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 892000 TIME(PS) = 1784.000 TEMP(K) = 293.74 PRESS = 0.0 Etot = -12077.5529 EKtot = 2724.8330 EPtot = -14802.3859 BOND = 32.1194 ANGLE = 189.8922 DIHED = 80.8880 1-4 NB = 13.7302 1-4 EEL = -2447.5796 VDWAALS = 2009.3084 EELEC = -14680.7445 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 893000 TIME(PS) = 1786.000 TEMP(K) = 297.43 PRESS = 0.0 Etot = -11966.1714 EKtot = 2759.0056 EPtot = -14725.1770 BOND = 27.8953 ANGLE = 190.4017 DIHED = 76.1250 1-4 NB = 12.7811 1-4 EEL = -2438.0180 VDWAALS = 1940.0326 EELEC = -14534.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 894000 TIME(PS) = 1788.000 TEMP(K) = 294.40 PRESS = 0.0 Etot = -12060.3780 EKtot = 2730.9565 EPtot = -14791.3345 BOND = 24.9626 ANGLE = 180.5465 DIHED = 80.2789 1-4 NB = 16.9311 1-4 EEL = -2454.1049 VDWAALS = 1927.5564 EELEC = -14567.5051 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 297.71 PRESS = 0.0 Etot = -12009.2357 EKtot = 2761.6106 EPtot = -14770.8463 BOND = 23.6225 ANGLE = 176.1666 DIHED = 79.9944 1-4 NB = 11.0257 1-4 EEL = -2439.5878 VDWAALS = 1929.7209 EELEC = -14551.7887 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 896000 TIME(PS) = 1792.000 TEMP(K) = 294.37 PRESS = 0.0 Etot = -11943.9938 EKtot = 2730.6050 EPtot = -14674.5988 BOND = 33.3765 ANGLE = 184.4792 DIHED = 73.7430 1-4 NB = 11.5130 1-4 EEL = -2436.0254 VDWAALS = 2073.4634 EELEC = -14615.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 897000 TIME(PS) = 1794.000 TEMP(K) = 305.83 PRESS = 0.0 Etot = -11905.8117 EKtot = 2836.9717 EPtot = -14742.7834 BOND = 28.1920 ANGLE = 188.0392 DIHED = 77.9812 1-4 NB = 13.9692 1-4 EEL = -2447.3768 VDWAALS = 1964.4834 EELEC = -14568.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 898000 TIME(PS) = 1796.000 TEMP(K) = 295.76 PRESS = 0.0 Etot = -12040.0009 EKtot = 2743.4878 EPtot = -14783.4887 BOND = 29.2842 ANGLE = 180.0105 DIHED = 77.7066 1-4 NB = 12.5082 1-4 EEL = -2433.9758 VDWAALS = 1941.3983 EELEC = -14590.4206 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 899000 TIME(PS) = 1798.000 TEMP(K) = 294.49 PRESS = 0.0 Etot = -12078.5481 EKtot = 2731.7410 EPtot = -14810.2891 BOND = 24.0661 ANGLE = 188.0776 DIHED = 82.2354 1-4 NB = 14.4103 1-4 EEL = -2455.2838 VDWAALS = 1977.1928 EELEC = -14640.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -11963.9439 EKtot = 2787.3472 EPtot = -14751.2911 BOND = 29.2718 ANGLE = 188.8746 DIHED = 80.2104 1-4 NB = 11.6418 1-4 EEL = -2437.5460 VDWAALS = 1987.1577 EELEC = -14610.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 901000 TIME(PS) = 1802.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -11943.0451 EKtot = 2775.5410 EPtot = -14718.5862 BOND = 24.3885 ANGLE = 190.0154 DIHED = 81.3331 1-4 NB = 11.7538 1-4 EEL = -2449.5169 VDWAALS = 2015.7859 EELEC = -14592.3459 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 902000 TIME(PS) = 1804.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -11923.1909 EKtot = 2791.6133 EPtot = -14714.8042 BOND = 28.9409 ANGLE = 184.9877 DIHED = 81.1616 1-4 NB = 13.9080 1-4 EEL = -2444.4467 VDWAALS = 1964.9726 EELEC = -14544.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 903000 TIME(PS) = 1806.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -11870.0040 EKtot = 2803.7280 EPtot = -14673.7321 BOND = 32.0323 ANGLE = 184.1408 DIHED = 82.2945 1-4 NB = 15.7174 1-4 EEL = -2459.5192 VDWAALS = 2013.0678 EELEC = -14541.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 904000 TIME(PS) = 1808.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -11912.2432 EKtot = 2780.3367 EPtot = -14692.5799 BOND = 32.2656 ANGLE = 175.3192 DIHED = 84.2059 1-4 NB = 13.6024 1-4 EEL = -2450.4218 VDWAALS = 1848.6644 EELEC = -14396.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 297.32 PRESS = 0.0 Etot = -12005.7272 EKtot = 2758.0278 EPtot = -14763.7550 BOND = 35.7550 ANGLE = 190.9374 DIHED = 78.6189 1-4 NB = 12.6357 1-4 EEL = -2442.7966 VDWAALS = 2013.6004 EELEC = -14652.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 906000 TIME(PS) = 1812.000 TEMP(K) = 294.72 PRESS = 0.0 Etot = -11942.9176 EKtot = 2733.8462 EPtot = -14676.7638 BOND = 28.5190 ANGLE = 187.6096 DIHED = 79.2486 1-4 NB = 13.8462 1-4 EEL = -2440.0128 VDWAALS = 1863.4684 EELEC = -14409.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 907000 TIME(PS) = 1814.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -11951.6834 EKtot = 2820.3518 EPtot = -14772.0352 BOND = 35.2360 ANGLE = 181.2700 DIHED = 78.2981 1-4 NB = 11.4659 1-4 EEL = -2438.3107 VDWAALS = 2006.5861 EELEC = -14646.5807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 908000 TIME(PS) = 1816.000 TEMP(K) = 292.86 PRESS = 0.0 Etot = -12066.9353 EKtot = 2716.6147 EPtot = -14783.5500 BOND = 32.6774 ANGLE = 183.5672 DIHED = 76.2755 1-4 NB = 13.0602 1-4 EEL = -2428.7077 VDWAALS = 1951.4413 EELEC = -14611.8639 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 909000 TIME(PS) = 1818.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -11981.7142 EKtot = 2788.5444 EPtot = -14770.2587 BOND = 35.9414 ANGLE = 185.8203 DIHED = 78.7627 1-4 NB = 14.3146 1-4 EEL = -2449.4298 VDWAALS = 1953.1057 EELEC = -14588.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 293.70 PRESS = 0.0 Etot = -11924.0398 EKtot = 2724.3906 EPtot = -14648.4305 BOND = 37.0010 ANGLE = 188.0433 DIHED = 78.8762 1-4 NB = 15.4749 1-4 EEL = -2444.8785 VDWAALS = 2043.8481 EELEC = -14566.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 911000 TIME(PS) = 1822.000 TEMP(K) = 305.51 PRESS = 0.0 Etot = -11839.1854 EKtot = 2833.9915 EPtot = -14673.1768 BOND = 28.5792 ANGLE = 187.6999 DIHED = 76.6393 1-4 NB = 13.3912 1-4 EEL = -2449.7037 VDWAALS = 2010.5283 EELEC = -14540.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 912000 TIME(PS) = 1824.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -11857.8247 EKtot = 2786.9653 EPtot = -14644.7900 BOND = 27.0265 ANGLE = 183.2109 DIHED = 81.8835 1-4 NB = 11.9881 1-4 EEL = -2439.9724 VDWAALS = 1951.4802 EELEC = -14460.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 913000 TIME(PS) = 1826.000 TEMP(K) = 297.13 PRESS = 0.0 Etot = -11922.7372 EKtot = 2756.2341 EPtot = -14678.9714 BOND = 30.9546 ANGLE = 185.1400 DIHED = 79.3548 1-4 NB = 12.8813 1-4 EEL = -2435.6992 VDWAALS = 2021.8104 EELEC = -14573.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 914000 TIME(PS) = 1828.000 TEMP(K) = 299.46 PRESS = 0.0 Etot = -12010.3795 EKtot = 2777.8989 EPtot = -14788.2785 BOND = 26.8813 ANGLE = 183.7991 DIHED = 76.5066 1-4 NB = 14.0787 1-4 EEL = -2447.3016 VDWAALS = 1935.0955 EELEC = -14577.3381 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 298.78 PRESS = 0.0 Etot = -11981.9010 EKtot = 2771.5244 EPtot = -14753.4254 BOND = 42.9243 ANGLE = 183.9340 DIHED = 78.1692 1-4 NB = 11.7792 1-4 EEL = -2428.6990 VDWAALS = 1972.5537 EELEC = -14614.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 916000 TIME(PS) = 1832.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -11933.6093 EKtot = 2805.5879 EPtot = -14739.1972 BOND = 28.0715 ANGLE = 177.3767 DIHED = 79.4319 1-4 NB = 15.6230 1-4 EEL = -2457.4432 VDWAALS = 2000.7756 EELEC = -14583.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 917000 TIME(PS) = 1834.000 TEMP(K) = 298.13 PRESS = 0.0 Etot = -12095.2291 EKtot = 2765.5510 EPtot = -14860.7801 BOND = 39.7104 ANGLE = 187.6051 DIHED = 78.6961 1-4 NB = 14.5773 1-4 EEL = -2456.6745 VDWAALS = 1859.7223 EELEC = -14584.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 918000 TIME(PS) = 1836.000 TEMP(K) = 298.32 PRESS = 0.0 Etot = -11896.0704 EKtot = 2767.3081 EPtot = -14663.3785 BOND = 32.1829 ANGLE = 188.1251 DIHED = 76.8935 1-4 NB = 12.9922 1-4 EEL = -2433.8406 VDWAALS = 1923.1309 EELEC = -14462.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 919000 TIME(PS) = 1838.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -11929.1659 EKtot = 2778.0679 EPtot = -14707.2337 BOND = 33.3979 ANGLE = 192.1877 DIHED = 77.6505 1-4 NB = 15.5355 1-4 EEL = -2458.3992 VDWAALS = 1970.9216 EELEC = -14538.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 294.05 PRESS = 0.0 Etot = -11971.0485 EKtot = 2727.6267 EPtot = -14698.6752 BOND = 44.7715 ANGLE = 186.7376 DIHED = 78.4748 1-4 NB = 15.6083 1-4 EEL = -2441.5675 VDWAALS = 1899.2522 EELEC = -14481.9520 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 921000 TIME(PS) = 1842.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -11913.0934 EKtot = 2786.9915 EPtot = -14700.0849 BOND = 32.4627 ANGLE = 188.2532 DIHED = 76.9135 1-4 NB = 14.4794 1-4 EEL = -2446.6130 VDWAALS = 1987.5322 EELEC = -14553.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 922000 TIME(PS) = 1844.000 TEMP(K) = 305.03 PRESS = 0.0 Etot = -11886.4387 EKtot = 2829.5356 EPtot = -14715.9743 BOND = 33.1404 ANGLE = 176.3128 DIHED = 85.6154 1-4 NB = 12.1673 1-4 EEL = -2444.9679 VDWAALS = 1846.8026 EELEC = -14425.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 923000 TIME(PS) = 1846.000 TEMP(K) = 296.44 PRESS = 0.0 Etot = -11996.9804 EKtot = 2749.8481 EPtot = -14746.8286 BOND = 37.2842 ANGLE = 176.8444 DIHED = 79.4897 1-4 NB = 13.9222 1-4 EEL = -2452.7280 VDWAALS = 1971.6126 EELEC = -14573.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 924000 TIME(PS) = 1848.000 TEMP(K) = 296.87 PRESS = 0.0 Etot = -12027.8628 EKtot = 2753.8274 EPtot = -14781.6902 BOND = 31.8563 ANGLE = 184.3174 DIHED = 79.5245 1-4 NB = 10.5452 1-4 EEL = -2434.7496 VDWAALS = 1869.5615 EELEC = -14522.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -11936.0065 EKtot = 2785.0342 EPtot = -14721.0407 BOND = 33.6905 ANGLE = 187.0114 DIHED = 76.8373 1-4 NB = 13.3276 1-4 EEL = -2453.1123 VDWAALS = 2011.9896 EELEC = -14590.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 926000 TIME(PS) = 1852.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -11965.5177 EKtot = 2788.4136 EPtot = -14753.9313 BOND = 36.8552 ANGLE = 191.6169 DIHED = 80.0686 1-4 NB = 16.3737 1-4 EEL = -2445.2369 VDWAALS = 1932.4314 EELEC = -14566.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 927000 TIME(PS) = 1854.000 TEMP(K) = 299.09 PRESS = 0.0 Etot = -11884.6384 EKtot = 2774.3770 EPtot = -14659.0153 BOND = 26.8227 ANGLE = 188.6628 DIHED = 85.3458 1-4 NB = 10.7792 1-4 EEL = -2436.0041 VDWAALS = 1937.1911 EELEC = -14471.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 928000 TIME(PS) = 1856.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -11950.0356 EKtot = 2816.3928 EPtot = -14766.4284 BOND = 25.4100 ANGLE = 197.8677 DIHED = 75.4270 1-4 NB = 14.0084 1-4 EEL = -2448.7324 VDWAALS = 1961.0731 EELEC = -14591.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 929000 TIME(PS) = 1858.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -11908.7398 EKtot = 2812.9150 EPtot = -14721.6548 BOND = 33.2915 ANGLE = 191.4996 DIHED = 75.7695 1-4 NB = 13.5037 1-4 EEL = -2453.9867 VDWAALS = 2094.2915 EELEC = -14676.0239 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -11815.3986 EKtot = 2822.9233 EPtot = -14638.3219 BOND = 29.7303 ANGLE = 181.6044 DIHED = 78.0175 1-4 NB = 12.7752 1-4 EEL = -2446.9849 VDWAALS = 1907.3346 EELEC = -14400.7992 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 931000 TIME(PS) = 1862.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -11890.1584 EKtot = 2805.9434 EPtot = -14696.1018 BOND = 31.7698 ANGLE = 184.3194 DIHED = 80.9496 1-4 NB = 13.2212 1-4 EEL = -2431.7588 VDWAALS = 1992.1409 EELEC = -14566.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 932000 TIME(PS) = 1864.000 TEMP(K) = 291.59 PRESS = 0.0 Etot = -11952.3937 EKtot = 2704.8892 EPtot = -14657.2828 BOND = 39.9757 ANGLE = 188.0445 DIHED = 78.2709 1-4 NB = 11.3059 1-4 EEL = -2436.0749 VDWAALS = 1948.8841 EELEC = -14487.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 933000 TIME(PS) = 1866.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -11914.0153 EKtot = 2820.5012 EPtot = -14734.5166 BOND = 35.4265 ANGLE = 185.2464 DIHED = 79.7356 1-4 NB = 10.4361 1-4 EEL = -2425.6871 VDWAALS = 1991.0259 EELEC = -14610.7000 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 934000 TIME(PS) = 1868.000 TEMP(K) = 296.47 PRESS = 0.0 Etot = -12070.1214 EKtot = 2750.1409 EPtot = -14820.2623 BOND = 25.6715 ANGLE = 180.7511 DIHED = 80.9571 1-4 NB = 12.5070 1-4 EEL = -2441.7793 VDWAALS = 2024.9379 EELEC = -14703.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -11824.6931 EKtot = 2814.7253 EPtot = -14639.4184 BOND = 31.9756 ANGLE = 191.1636 DIHED = 75.1944 1-4 NB = 12.5051 1-4 EEL = -2445.4879 VDWAALS = 1979.2645 EELEC = -14484.0337 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 936000 TIME(PS) = 1872.000 TEMP(K) = 298.94 PRESS = 0.0 Etot = -11947.4046 EKtot = 2772.9966 EPtot = -14720.4012 BOND = 25.8905 ANGLE = 191.6764 DIHED = 78.9567 1-4 NB = 13.6305 1-4 EEL = -2448.6856 VDWAALS = 2086.1001 EELEC = -14667.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 937000 TIME(PS) = 1874.000 TEMP(K) = 298.98 PRESS = 0.0 Etot = -11884.3728 EKtot = 2773.3804 EPtot = -14657.7532 BOND = 36.2852 ANGLE = 182.0214 DIHED = 75.8410 1-4 NB = 14.0463 1-4 EEL = -2441.0117 VDWAALS = 2038.0476 EELEC = -14562.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 938000 TIME(PS) = 1876.000 TEMP(K) = 299.19 PRESS = 0.0 Etot = -12001.8372 EKtot = 2775.3704 EPtot = -14777.2076 BOND = 36.0111 ANGLE = 176.5250 DIHED = 83.3756 1-4 NB = 13.2016 1-4 EEL = -2457.8021 VDWAALS = 1970.1292 EELEC = -14598.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 939000 TIME(PS) = 1878.000 TEMP(K) = 308.46 PRESS = 0.0 Etot = -11961.1995 EKtot = 2861.3823 EPtot = -14822.5818 BOND = 34.8305 ANGLE = 195.2807 DIHED = 74.0055 1-4 NB = 12.3736 1-4 EEL = -2439.4112 VDWAALS = 2018.2294 EELEC = -14717.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -12000.1850 EKtot = 2782.5171 EPtot = -14782.7021 BOND = 30.4510 ANGLE = 178.8196 DIHED = 81.4157 1-4 NB = 12.4178 1-4 EEL = -2438.4378 VDWAALS = 2037.4191 EELEC = -14684.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 941000 TIME(PS) = 1882.000 TEMP(K) = 298.26 PRESS = 0.0 Etot = -11928.2649 EKtot = 2766.7129 EPtot = -14694.9777 BOND = 33.5220 ANGLE = 180.7140 DIHED = 80.7260 1-4 NB = 11.4980 1-4 EEL = -2442.6158 VDWAALS = 1915.8530 EELEC = -14474.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 942000 TIME(PS) = 1884.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -11927.6382 EKtot = 2818.0374 EPtot = -14745.6755 BOND = 29.4180 ANGLE = 186.4805 DIHED = 83.0441 1-4 NB = 11.3033 1-4 EEL = -2437.3928 VDWAALS = 1933.0543 EELEC = -14551.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 943000 TIME(PS) = 1886.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -11880.9849 EKtot = 2817.3262 EPtot = -14698.3111 BOND = 29.3639 ANGLE = 182.1316 DIHED = 75.3328 1-4 NB = 14.3292 1-4 EEL = -2444.7885 VDWAALS = 1869.9702 EELEC = -14424.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 944000 TIME(PS) = 1888.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -11874.4251 EKtot = 2804.8289 EPtot = -14679.2539 BOND = 36.3369 ANGLE = 193.0700 DIHED = 82.6200 1-4 NB = 16.3300 1-4 EEL = -2452.4105 VDWAALS = 2039.0139 EELEC = -14594.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 295.68 PRESS = 0.0 Etot = -11959.9010 EKtot = 2742.8074 EPtot = -14702.7084 BOND = 33.9758 ANGLE = 191.1894 DIHED = 79.2658 1-4 NB = 12.4157 1-4 EEL = -2432.7900 VDWAALS = 1952.0706 EELEC = -14538.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 946000 TIME(PS) = 1892.000 TEMP(K) = 292.57 PRESS = 0.0 Etot = -12016.4794 EKtot = 2713.9272 EPtot = -14730.4067 BOND = 24.7116 ANGLE = 182.8265 DIHED = 80.7260 1-4 NB = 12.4579 1-4 EEL = -2442.9391 VDWAALS = 2021.7535 EELEC = -14609.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 947000 TIME(PS) = 1894.000 TEMP(K) = 306.47 PRESS = 0.0 Etot = -11998.7419 EKtot = 2842.8840 EPtot = -14841.6259 BOND = 27.7144 ANGLE = 179.9358 DIHED = 74.3045 1-4 NB = 14.7285 1-4 EEL = -2443.1237 VDWAALS = 1885.1152 EELEC = -14580.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 948000 TIME(PS) = 1896.000 TEMP(K) = 309.40 PRESS = 0.0 Etot = -11988.7054 EKtot = 2870.0200 EPtot = -14858.7254 BOND = 28.6372 ANGLE = 187.9813 DIHED = 75.6921 1-4 NB = 11.9696 1-4 EEL = -2442.9143 VDWAALS = 2129.2222 EELEC = -14849.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 949000 TIME(PS) = 1898.000 TEMP(K) = 307.11 PRESS = 0.0 Etot = -11973.7059 EKtot = 2848.7915 EPtot = -14822.4974 BOND = 36.1705 ANGLE = 185.7949 DIHED = 76.9104 1-4 NB = 12.6826 1-4 EEL = -2436.1956 VDWAALS = 1956.0271 EELEC = -14653.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 297.36 PRESS = 0.0 Etot = -11981.0649 EKtot = 2758.3423 EPtot = -14739.4072 BOND = 32.3046 ANGLE = 179.1822 DIHED = 74.5510 1-4 NB = 11.1078 1-4 EEL = -2434.2880 VDWAALS = 2098.1616 EELEC = -14700.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 951000 TIME(PS) = 1902.000 TEMP(K) = 307.89 PRESS = 0.0 Etot = -11829.4796 EKtot = 2856.0359 EPtot = -14685.5155 BOND = 34.1126 ANGLE = 181.2782 DIHED = 80.5647 1-4 NB = 15.7891 1-4 EEL = -2439.7803 VDWAALS = 1939.4521 EELEC = -14496.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 952000 TIME(PS) = 1904.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -11897.9648 EKtot = 2783.1448 EPtot = -14681.1096 BOND = 31.5774 ANGLE = 179.5449 DIHED = 76.6860 1-4 NB = 11.9371 1-4 EEL = -2424.5827 VDWAALS = 2025.9766 EELEC = -14582.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 953000 TIME(PS) = 1906.000 TEMP(K) = 294.00 PRESS = 0.0 Etot = -12036.4953 EKtot = 2727.1655 EPtot = -14763.6608 BOND = 28.7438 ANGLE = 177.1161 DIHED = 77.9841 1-4 NB = 11.2581 1-4 EEL = -2445.1117 VDWAALS = 1980.8911 EELEC = -14594.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 954000 TIME(PS) = 1908.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -11906.9436 EKtot = 2812.7703 EPtot = -14719.7138 BOND = 25.4248 ANGLE = 183.6607 DIHED = 81.8879 1-4 NB = 13.4319 1-4 EEL = -2445.9602 VDWAALS = 2029.3479 EELEC = -14607.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -11912.5092 EKtot = 2796.0752 EPtot = -14708.5844 BOND = 27.3777 ANGLE = 180.6547 DIHED = 74.8702 1-4 NB = 12.0830 1-4 EEL = -2433.9854 VDWAALS = 1973.3689 EELEC = -14542.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 956000 TIME(PS) = 1912.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -11886.0203 EKtot = 2799.1682 EPtot = -14685.1885 BOND = 36.5762 ANGLE = 184.7259 DIHED = 74.8874 1-4 NB = 15.2202 1-4 EEL = -2451.9396 VDWAALS = 1961.7748 EELEC = -14506.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 957000 TIME(PS) = 1914.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -11870.0309 EKtot = 2778.8628 EPtot = -14648.8937 BOND = 27.3118 ANGLE = 180.7323 DIHED = 79.1028 1-4 NB = 13.9504 1-4 EEL = -2438.5556 VDWAALS = 2054.2041 EELEC = -14565.6394 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 958000 TIME(PS) = 1916.000 TEMP(K) = 298.51 PRESS = 0.0 Etot = -12016.0788 EKtot = 2769.0789 EPtot = -14785.1577 BOND = 30.0072 ANGLE = 184.7356 DIHED = 77.6405 1-4 NB = 17.0056 1-4 EEL = -2457.7908 VDWAALS = 1878.2108 EELEC = -14514.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 959000 TIME(PS) = 1918.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -11853.7951 EKtot = 2788.6545 EPtot = -14642.4496 BOND = 31.1444 ANGLE = 179.3657 DIHED = 79.4874 1-4 NB = 15.0887 1-4 EEL = -2444.6840 VDWAALS = 1948.0671 EELEC = -14450.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 311.81 PRESS = 0.0 Etot = -11821.9651 EKtot = 2892.4080 EPtot = -14714.3730 BOND = 39.7136 ANGLE = 192.4922 DIHED = 74.7385 1-4 NB = 12.9793 1-4 EEL = -2437.8261 VDWAALS = 1946.0061 EELEC = -14542.4767 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 961000 TIME(PS) = 1922.000 TEMP(K) = 296.41 PRESS = 0.0 Etot = -11946.6160 EKtot = 2749.5879 EPtot = -14696.2039 BOND = 30.2613 ANGLE = 187.5412 DIHED = 74.9570 1-4 NB = 13.3707 1-4 EEL = -2438.5530 VDWAALS = 1937.4983 EELEC = -14501.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 962000 TIME(PS) = 1924.000 TEMP(K) = 289.28 PRESS = 0.0 Etot = -12009.0771 EKtot = 2683.3938 EPtot = -14692.4709 BOND = 33.0632 ANGLE = 186.1239 DIHED = 78.7506 1-4 NB = 15.9855 1-4 EEL = -2437.7939 VDWAALS = 2031.2764 EELEC = -14599.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 963000 TIME(PS) = 1926.000 TEMP(K) = 297.38 PRESS = 0.0 Etot = -12050.0298 EKtot = 2758.6045 EPtot = -14808.6343 BOND = 38.7911 ANGLE = 180.6491 DIHED = 78.1577 1-4 NB = 11.2298 1-4 EEL = -2437.3373 VDWAALS = 2005.3929 EELEC = -14685.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 964000 TIME(PS) = 1928.000 TEMP(K) = 288.44 PRESS = 0.0 Etot = -12009.7992 EKtot = 2675.6538 EPtot = -14685.4530 BOND = 26.2338 ANGLE = 194.5925 DIHED = 81.9519 1-4 NB = 11.0231 1-4 EEL = -2436.0169 VDWAALS = 1989.7539 EELEC = -14552.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -12112.4559 EKtot = 2786.5547 EPtot = -14899.0106 BOND = 32.0209 ANGLE = 185.4476 DIHED = 72.4833 1-4 NB = 11.9146 1-4 EEL = -2440.6533 VDWAALS = 2086.1932 EELEC = -14846.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 966000 TIME(PS) = 1932.000 TEMP(K) = 298.22 PRESS = 0.0 Etot = -12007.3109 EKtot = 2766.3296 EPtot = -14773.6405 BOND = 28.2916 ANGLE = 182.1912 DIHED = 78.2359 1-4 NB = 11.2130 1-4 EEL = -2441.7978 VDWAALS = 1876.3008 EELEC = -14508.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 967000 TIME(PS) = 1934.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -12022.9500 EKtot = 2780.1665 EPtot = -14803.1165 BOND = 32.1721 ANGLE = 195.6054 DIHED = 75.6096 1-4 NB = 12.2936 1-4 EEL = -2437.3666 VDWAALS = 1914.4874 EELEC = -14595.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 968000 TIME(PS) = 1936.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -11962.2205 EKtot = 2784.8843 EPtot = -14747.1047 BOND = 31.8494 ANGLE = 180.1128 DIHED = 79.7273 1-4 NB = 12.6317 1-4 EEL = -2444.4791 VDWAALS = 1917.1940 EELEC = -14524.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 969000 TIME(PS) = 1938.000 TEMP(K) = 293.23 PRESS = 0.0 Etot = -12022.6172 EKtot = 2720.1001 EPtot = -14742.7173 BOND = 34.2866 ANGLE = 195.6124 DIHED = 84.3644 1-4 NB = 14.1628 1-4 EEL = -2435.8038 VDWAALS = 1978.7102 EELEC = -14614.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 298.95 PRESS = 0.0 Etot = -12007.9053 EKtot = 2773.1577 EPtot = -14781.0630 BOND = 32.5974 ANGLE = 194.6749 DIHED = 84.0272 1-4 NB = 13.5930 1-4 EEL = -2433.4847 VDWAALS = 1927.7647 EELEC = -14600.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 971000 TIME(PS) = 1942.000 TEMP(K) = 308.26 PRESS = 0.0 Etot = -11815.1616 EKtot = 2859.4619 EPtot = -14674.6235 BOND = 43.8180 ANGLE = 181.2388 DIHED = 81.7506 1-4 NB = 13.4431 1-4 EEL = -2431.1107 VDWAALS = 1954.5075 EELEC = -14518.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 972000 TIME(PS) = 1944.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -11915.0898 EKtot = 2811.1685 EPtot = -14726.2582 BOND = 30.0873 ANGLE = 182.6758 DIHED = 78.5403 1-4 NB = 10.4400 1-4 EEL = -2434.2226 VDWAALS = 1857.6552 EELEC = -14451.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 973000 TIME(PS) = 1946.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -11809.9807 EKtot = 2792.1396 EPtot = -14602.1204 BOND = 34.1135 ANGLE = 182.0089 DIHED = 75.0453 1-4 NB = 9.3553 1-4 EEL = -2432.3652 VDWAALS = 1840.9832 EELEC = -14311.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 974000 TIME(PS) = 1948.000 TEMP(K) = 306.36 PRESS = 0.0 Etot = -11969.1975 EKtot = 2841.8645 EPtot = -14811.0620 BOND = 26.8928 ANGLE = 185.8540 DIHED = 76.6445 1-4 NB = 14.1126 1-4 EEL = -2442.9171 VDWAALS = 2012.9144 EELEC = -14684.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 294.50 PRESS = 0.0 Etot = -12042.5025 EKtot = 2731.8391 EPtot = -14774.3416 BOND = 26.4656 ANGLE = 190.8476 DIHED = 82.5704 1-4 NB = 14.1261 1-4 EEL = -2441.9148 VDWAALS = 1943.6498 EELEC = -14590.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 976000 TIME(PS) = 1952.000 TEMP(K) = 296.04 PRESS = 0.0 Etot = -12028.6988 EKtot = 2746.1467 EPtot = -14774.8455 BOND = 30.2289 ANGLE = 179.4182 DIHED = 77.9863 1-4 NB = 13.2964 1-4 EEL = -2428.5858 VDWAALS = 1962.2048 EELEC = -14609.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 977000 TIME(PS) = 1954.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -11858.4686 EKtot = 2821.4509 EPtot = -14679.9195 BOND = 27.6725 ANGLE = 191.7159 DIHED = 75.6732 1-4 NB = 13.1796 1-4 EEL = -2452.2478 VDWAALS = 2013.4760 EELEC = -14549.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 978000 TIME(PS) = 1956.000 TEMP(K) = 299.29 PRESS = 0.0 Etot = -12024.6896 EKtot = 2776.3198 EPtot = -14801.0094 BOND = 27.4070 ANGLE = 190.3256 DIHED = 78.0407 1-4 NB = 12.1556 1-4 EEL = -2439.2129 VDWAALS = 1986.3169 EELEC = -14656.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 979000 TIME(PS) = 1958.000 TEMP(K) = 297.23 PRESS = 0.0 Etot = -11938.6882 EKtot = 2757.1272 EPtot = -14695.8154 BOND = 30.5262 ANGLE = 188.2015 DIHED = 83.3586 1-4 NB = 13.7794 1-4 EEL = -2443.6536 VDWAALS = 1918.3089 EELEC = -14486.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 293.80 PRESS = 0.0 Etot = -12061.8550 EKtot = 2725.3484 EPtot = -14787.2034 BOND = 29.0511 ANGLE = 187.7887 DIHED = 78.0151 1-4 NB = 12.5016 1-4 EEL = -2437.9946 VDWAALS = 1945.8154 EELEC = -14602.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 981000 TIME(PS) = 1962.000 TEMP(K) = 309.82 PRESS = 0.0 Etot = -11895.5769 EKtot = 2873.9121 EPtot = -14769.4890 BOND = 27.5219 ANGLE = 180.8673 DIHED = 78.1626 1-4 NB = 13.7399 1-4 EEL = -2446.5806 VDWAALS = 1980.8155 EELEC = -14604.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 982000 TIME(PS) = 1964.000 TEMP(K) = 305.67 PRESS = 0.0 Etot = -11853.0978 EKtot = 2835.4751 EPtot = -14688.5729 BOND = 36.6399 ANGLE = 184.5101 DIHED = 76.4335 1-4 NB = 12.6163 1-4 EEL = -2433.8885 VDWAALS = 1911.2384 EELEC = -14476.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 983000 TIME(PS) = 1966.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -11935.8617 EKtot = 2800.0508 EPtot = -14735.9125 BOND = 35.2402 ANGLE = 183.5845 DIHED = 76.2221 1-4 NB = 14.9344 1-4 EEL = -2451.0266 VDWAALS = 2085.3138 EELEC = -14680.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 984000 TIME(PS) = 1968.000 TEMP(K) = 306.17 PRESS = 0.0 Etot = -11899.4904 EKtot = 2840.0764 EPtot = -14739.5668 BOND = 27.7953 ANGLE = 181.8472 DIHED = 82.3584 1-4 NB = 12.7879 1-4 EEL = -2448.3135 VDWAALS = 1917.4061 EELEC = -14513.4483 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 289.29 PRESS = 0.0 Etot = -12036.9754 EKtot = 2683.4829 EPtot = -14720.4583 BOND = 26.0441 ANGLE = 182.6580 DIHED = 81.3628 1-4 NB = 13.1297 1-4 EEL = -2441.4360 VDWAALS = 1956.2682 EELEC = -14538.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 986000 TIME(PS) = 1972.000 TEMP(K) = 293.09 PRESS = 0.0 Etot = -12080.6291 EKtot = 2718.7463 EPtot = -14799.3755 BOND = 34.2461 ANGLE = 173.7534 DIHED = 79.7695 1-4 NB = 14.7824 1-4 EEL = -2457.7213 VDWAALS = 2011.4985 EELEC = -14655.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 987000 TIME(PS) = 1974.000 TEMP(K) = 297.24 PRESS = 0.0 Etot = -11960.2808 EKtot = 2757.2288 EPtot = -14717.5095 BOND = 35.3444 ANGLE = 185.6340 DIHED = 83.4475 1-4 NB = 13.8698 1-4 EEL = -2440.9039 VDWAALS = 1959.8319 EELEC = -14554.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 988000 TIME(PS) = 1976.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -11872.1193 EKtot = 2792.7356 EPtot = -14664.8549 BOND = 28.3024 ANGLE = 183.3805 DIHED = 75.9760 1-4 NB = 16.0180 1-4 EEL = -2457.1679 VDWAALS = 1970.5128 EELEC = -14481.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 989000 TIME(PS) = 1978.000 TEMP(K) = 304.95 PRESS = 0.0 Etot = -11848.6475 EKtot = 2828.7532 EPtot = -14677.4006 BOND = 27.9819 ANGLE = 183.4905 DIHED = 73.9855 1-4 NB = 11.6978 1-4 EEL = -2436.9278 VDWAALS = 1979.2621 EELEC = -14516.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 305.81 PRESS = 0.0 Etot = -11864.2714 EKtot = 2836.7659 EPtot = -14701.0373 BOND = 34.9852 ANGLE = 182.9128 DIHED = 78.7061 1-4 NB = 15.1590 1-4 EEL = -2461.6638 VDWAALS = 1944.0047 EELEC = -14495.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 991000 TIME(PS) = 1982.000 TEMP(K) = 299.09 PRESS = 0.0 Etot = -12013.3669 EKtot = 2774.4292 EPtot = -14787.7961 BOND = 34.3381 ANGLE = 179.4287 DIHED = 84.0243 1-4 NB = 17.1118 1-4 EEL = -2462.2677 VDWAALS = 2031.6137 EELEC = -14672.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 992000 TIME(PS) = 1984.000 TEMP(K) = 295.59 PRESS = 0.0 Etot = -12013.3272 EKtot = 2741.9924 EPtot = -14755.3196 BOND = 30.3329 ANGLE = 181.3742 DIHED = 78.9359 1-4 NB = 10.4709 1-4 EEL = -2433.6861 VDWAALS = 1951.5772 EELEC = -14574.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 993000 TIME(PS) = 1986.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -11904.8430 EKtot = 2791.7148 EPtot = -14696.5578 BOND = 37.4059 ANGLE = 185.4966 DIHED = 80.9548 1-4 NB = 15.2656 1-4 EEL = -2462.7478 VDWAALS = 2026.3321 EELEC = -14579.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 994000 TIME(PS) = 1988.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -12029.1302 EKtot = 2779.0950 EPtot = -14808.2252 BOND = 33.2022 ANGLE = 180.7237 DIHED = 80.0850 1-4 NB = 13.5095 1-4 EEL = -2427.9104 VDWAALS = 2065.4250 EELEC = -14753.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 298.54 PRESS = 0.0 Etot = -11996.6127 EKtot = 2769.3513 EPtot = -14765.9640 BOND = 29.2534 ANGLE = 188.9116 DIHED = 73.2022 1-4 NB = 10.3129 1-4 EEL = -2426.3982 VDWAALS = 2091.0497 EELEC = -14732.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 996000 TIME(PS) = 1992.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -11961.6368 EKtot = 2800.3491 EPtot = -14761.9860 BOND = 28.1204 ANGLE = 186.0672 DIHED = 81.0747 1-4 NB = 11.1997 1-4 EEL = -2432.2723 VDWAALS = 1965.4040 EELEC = -14601.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 997000 TIME(PS) = 1994.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -11895.4549 EKtot = 2813.8630 EPtot = -14709.3179 BOND = 28.8112 ANGLE = 184.9655 DIHED = 82.7826 1-4 NB = 14.4078 1-4 EEL = -2449.2610 VDWAALS = 1939.6262 EELEC = -14510.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 998000 TIME(PS) = 1996.000 TEMP(K) = 294.66 PRESS = 0.0 Etot = -11998.0523 EKtot = 2733.3513 EPtot = -14731.4036 BOND = 31.7737 ANGLE = 183.6867 DIHED = 77.6978 1-4 NB = 10.5432 1-4 EEL = -2439.9542 VDWAALS = 2012.2976 EELEC = -14607.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 999000 TIME(PS) = 1998.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -11988.1373 EKtot = 2794.5635 EPtot = -14782.7007 BOND = 30.0465 ANGLE = 176.7590 DIHED = 83.7108 1-4 NB = 14.1537 1-4 EEL = -2446.9975 VDWAALS = 2005.4281 EELEC = -14645.8013 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -11903.6490 EKtot = 2781.5493 EPtot = -14685.1983 BOND = 29.0707 ANGLE = 180.9897 DIHED = 82.2159 1-4 NB = 12.3574 1-4 EEL = -2432.7796 VDWAALS = 1953.2143 EELEC = -14510.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -11931.9679 EKtot = 2782.7317 EPtot = -14714.6996 BOND = 31.3780 ANGLE = 185.1942 DIHED = 78.9969 1-4 NB = 13.4204 1-4 EEL = -2442.4479 VDWAALS = 1967.6899 EELEC = -14548.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 4.75 PRESS = 0.0 Etot = 82.3376 EKtot = 44.0865 EPtot = 64.1041 BOND = 4.3758 ANGLE = 5.5913 DIHED = 3.0715 1-4 NB = 1.5372 1-4 EEL = 8.2720 VDWAALS = 61.9409 EELEC = 102.8574 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 313.02 36.01 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 19.86 2.28 | RunMD 535.22 61.56 | Other 1.27 0.15 | ------------------------------ | Total 869.38 | 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 0.79 0.09 | --------------------------------- | Total 0.79 0.09 | 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 41000 steps: | Elapsed(s) = 34.15 Per Step(ms) = 0.83 | ns/day = 207.48 seconds/ns = 416.43 | | Average timings for all steps: | Elapsed(s) = 873.83 Per Step(ms) = 0.87 | ns/day = 197.75 seconds/ns = 436.92 | ----------------------------------------------------- | Setup CPU time: 0.41 seconds | NonSetup CPU time: 869.38 seconds | Total CPU time: 869.79 seconds 0.24 hours | Setup wall time: 0 seconds | NonSetup wall time: 874 seconds | Total wall time: 874 seconds 0.24 hours