------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 14 | Run on 03/29/2017 at 17:45:20 | Executable path: /home/softadmin/SOFTWARE_INSTALL/amber14/bin/pmemd.cuda | Working directory: /scratch2/sramsey.1360.master.lehman.edu | Hostname: node9 [-O]verwriting output File Assignments: | MDIN: md-eq-npt-10ns.in | MDOUT: equil-npt.out | INPCRD: md_heat-300K.rst7 | PARM: fxa.prmtop | RESTRT: md_eq-npt.rst7 | REFC: md_heat-300K.rst7 | MDVEL: mdvel | MDEN: mden | MDCRD: equil-npt.nc | MDINFO: mdinfo | MDFRC: mdfrc Here is the input file: Equilibration 1: npt run &cntrl imin=0, ntpr = 10000, ntwx = 10000, ntwr = -1000000, iwrap=1, ntx=5, irest=1, ntf = 2, ntb = 2, ntc = 2, cut = 9.0, nstlim = 5000000, dt = 0.002, nscm = 1000, temp0 = 300.0, tempi = 300.0, ntt = 3, gamma_ln = 2.0, ntp = 1, taup = 0.5, ntr=1, restraint_wt=100, restraintmask='!:WAT & !@H', ig=-1, ioutfm=1, &end Note: ig = -1. Setting random seed to 504063 based on wallclock time in microseconds. |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 14.0.1 | | 06/20/2014 | | 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: not set | CUDA Capable Devices Detected: 8 | CUDA Device ID in use: 0 | CUDA Device Name: GeForce GTX 980 | CUDA Device Global Mem Size: 4095 MB | CUDA Device Num Multiprocessors: 16 | CUDA Device Core Freq: 1.27 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 31.284 | New format PARM file being parsed. | Version = 1.000 Date = 03/29/17 Time = 10:16:47 | 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 = 30021 NTYPES = 16 NBONH = 28164 MBONA = 1895 NTHETH = 4135 MTHETA = 2553 NPHIH = 8468 MPHIA = 8019 NHPARM = 0 NPARM = 0 NNB = 55343 NRES = 9018 NBONA = 1895 NTHETA = 2553 NPHIA = 8019 NUMBND = 66 NUMANG = 154 NPTRA = 202 NATYP = 35 NPHB = 1 IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 13 14 12 | Direct force subcell size = 5.1512 5.1855 5.2140 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 10000, ntrx = 1, ntwr =-1000000 iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 9.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 1 restraint_wt = 100.00000 Molecular dynamics: nstlim = 5000000, nscm = 0, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 504063 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 2.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 0.50000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 10000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 66.966 Box Y = 72.597 Box Z = 62.568 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 64 NFFT2 = 80 NFFT3 = 64 Cutoff= 9.000 Tol =0.100E-04 Ewald Coefficient = 0.30768 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES default_name Mask !:WAT & !@H; matches 3446 atoms -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 40.000 ps Number of triangulated 3-point waters found: 8782 Sum of charges from parm topology file = 1.99999989 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 1409371 | Integers 1101562 | Nonbonded Pairs Initial Allocation: 6844788 | GPU memory information (estimate): | KB of GPU memory in use: 168885 | KB of CPU memory in use: 36405 -------------------------------------------------------------------------------- 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. 2.39 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.84 |--------------------------------------------------- NSTEP = 10000 TIME(PS) = 60.000 TEMP(K) = 298.23 PRESS = -71.3 Etot = -70918.0439 EKtot = 18342.0469 EPtot = -89260.0907 BOND = 674.1684 ANGLE = 1392.4246 DIHED = 2761.3738 1-4 NB = 777.1062 1-4 EEL = 9335.3835 VDWAALS = 10235.1962 EELEC = -116157.4722 EHBOND = 0.0000 RESTRAINT = 1721.7289 EAMBER (non-restraint) = -90981.8196 EKCMT = 7808.0455 VIRIAL = 8270.5326 VOLUME = 300568.2837 Density = 1.0203 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 80.000 TEMP(K) = 298.27 PRESS = -44.6 Etot = -71069.4268 EKtot = 18344.6777 EPtot = -89414.1045 BOND = 606.9498 ANGLE = 1398.4270 DIHED = 2781.1982 1-4 NB = 780.4861 1-4 EEL = 9280.0911 VDWAALS = 10177.7794 EELEC = -116112.0478 EHBOND = 0.0000 RESTRAINT = 1673.0116 EAMBER (non-restraint) = -91087.1161 EKCMT = 7903.4323 VIRIAL = 8192.8078 VOLUME = 300199.9683 Density = 1.0215 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 100.000 TEMP(K) = 299.67 PRESS = -61.5 Etot = -71031.5376 EKtot = 18430.7480 EPtot = -89462.2856 BOND = 652.6835 ANGLE = 1382.0909 DIHED = 2761.7104 1-4 NB = 778.2262 1-4 EEL = 9342.1147 VDWAALS = 10107.8249 EELEC = -116148.5025 EHBOND = 0.0000 RESTRAINT = 1661.5663 EAMBER (non-restraint) = -91123.8519 EKCMT = 7860.4850 VIRIAL = 8260.0415 VOLUME = 300693.2121 Density = 1.0199 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 120.000 TEMP(K) = 298.99 PRESS = -48.4 Etot = -71368.7053 EKtot = 18388.5293 EPtot = -89757.2346 BOND = 621.3435 ANGLE = 1396.8720 DIHED = 2783.4387 1-4 NB = 780.4292 1-4 EEL = 9366.0056 VDWAALS = 10239.2258 EELEC = -116645.3509 EHBOND = 0.0000 RESTRAINT = 1700.8016 EAMBER (non-restraint) = -91458.0362 EKCMT = 7886.8682 VIRIAL = 8198.2289 VOLUME = 298246.4383 Density = 1.0282 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 140.000 TEMP(K) = 301.04 PRESS = -112.4 Etot = -71064.4307 EKtot = 18514.7969 EPtot = -89579.2276 BOND = 641.2229 ANGLE = 1375.6815 DIHED = 2773.7615 1-4 NB = 780.5718 1-4 EEL = 9320.2984 VDWAALS = 10321.9755 EELEC = -116458.4864 EHBOND = 0.0000 RESTRAINT = 1665.7472 EAMBER (non-restraint) = -91244.9748 EKCMT = 7847.1188 VIRIAL = 8574.5573 VOLUME = 299766.4132 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 160.000 TEMP(K) = 298.60 PRESS = 115.3 Etot = -71001.5406 EKtot = 18364.5742 EPtot = -89366.1148 BOND = 632.3212 ANGLE = 1429.7704 DIHED = 2771.2126 1-4 NB = 785.7284 1-4 EEL = 9344.3326 VDWAALS = 10232.2442 EELEC = -116277.2785 EHBOND = 0.0000 RESTRAINT = 1715.5543 EAMBER (non-restraint) = -91081.6691 EKCMT = 7856.9469 VIRIAL = 7108.6929 VOLUME = 300681.5316 Density = 1.0199 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 180.000 TEMP(K) = 300.99 PRESS = 171.4 Etot = -70841.4524 EKtot = 18511.6543 EPtot = -89353.1067 BOND = 626.3141 ANGLE = 1411.3572 DIHED = 2786.8558 1-4 NB = 774.7243 1-4 EEL = 9352.7310 VDWAALS = 10379.7481 EELEC = -116365.8441 EHBOND = 0.0000 RESTRAINT = 1681.0069 EAMBER (non-restraint) = -91034.1136 EKCMT = 7914.7552 VIRIAL = 6800.3103 VOLUME = 301227.8034 Density = 1.0181 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 200.000 TEMP(K) = 300.81 PRESS = -242.6 Etot = -71131.8576 EKtot = 18500.4102 EPtot = -89632.2678 BOND = 605.8589 ANGLE = 1384.7580 DIHED = 2772.8932 1-4 NB = 783.9075 1-4 EEL = 9338.2559 VDWAALS = 10225.7878 EELEC = -116470.5471 EHBOND = 0.0000 RESTRAINT = 1726.8180 EAMBER (non-restraint) = -91359.0858 EKCMT = 7867.2732 VIRIAL = 9441.9254 VOLUME = 300591.7795 Density = 1.0202 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 220.000 TEMP(K) = 300.46 PRESS = 127.9 Etot = -70968.3092 EKtot = 18479.1055 EPtot = -89447.4146 BOND = 641.5721 ANGLE = 1396.8119 DIHED = 2779.6503 1-4 NB = 780.6331 1-4 EEL = 9360.0201 VDWAALS = 10198.1932 EELEC = -116330.8075 EHBOND = 0.0000 RESTRAINT = 1726.5123 EAMBER (non-restraint) = -91173.9269 EKCMT = 7908.7422 VIRIAL = 7082.4802 VOLUME = 299113.4221 Density = 1.0253 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 240.000 TEMP(K) = 302.92 PRESS = -85.6 Etot = -70965.5583 EKtot = 18630.3281 EPtot = -89595.8864 BOND = 635.3557 ANGLE = 1364.3472 DIHED = 2762.2549 1-4 NB = 782.2690 1-4 EEL = 9360.8723 VDWAALS = 10190.6393 EELEC = -116376.4328 EHBOND = 0.0000 RESTRAINT = 1684.8079 EAMBER (non-restraint) = -91280.6943 EKCMT = 7966.9239 VIRIAL = 8521.4175 VOLUME = 299958.3011 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 110000 TIME(PS) = 260.000 TEMP(K) = 299.32 PRESS = -124.1 Etot = -71283.3243 EKtot = 18408.6582 EPtot = -89691.9825 BOND = 639.8810 ANGLE = 1345.1737 DIHED = 2761.1811 1-4 NB = 788.9790 1-4 EEL = 9333.8022 VDWAALS = 10267.0120 EELEC = -116524.4166 EHBOND = 0.0000 RESTRAINT = 1696.4052 EAMBER (non-restraint) = -91388.3876 EKCMT = 7854.9622 VIRIAL = 8657.4110 VOLUME = 299540.3223 Density = 1.0238 ------------------------------------------------------------------------------ NSTEP = 120000 TIME(PS) = 280.000 TEMP(K) = 300.66 PRESS = 48.7 Etot = -71168.7554 EKtot = 18491.4668 EPtot = -89660.2222 BOND = 622.9563 ANGLE = 1407.4443 DIHED = 2778.4244 1-4 NB = 778.5730 1-4 EEL = 9311.5938 VDWAALS = 10424.5424 EELEC = -116672.7064 EHBOND = 0.0000 RESTRAINT = 1688.9500 EAMBER (non-restraint) = -91349.1722 EKCMT = 7889.5111 VIRIAL = 7574.3282 VOLUME = 299829.6539 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 300.000 TEMP(K) = 300.83 PRESS = 34.4 Etot = -71218.7887 EKtot = 18502.1133 EPtot = -89720.9020 BOND = 588.7853 ANGLE = 1373.9145 DIHED = 2755.4068 1-4 NB = 781.0296 1-4 EEL = 9363.7112 VDWAALS = 10259.4987 EELEC = -116560.1913 EHBOND = 0.0000 RESTRAINT = 1716.9432 EAMBER (non-restraint) = -91437.8452 EKCMT = 7885.4881 VIRIAL = 7662.7199 VOLUME = 300032.7734 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 320.000 TEMP(K) = 300.18 PRESS = 64.8 Etot = -71124.3488 EKtot = 18461.6250 EPtot = -89585.9738 BOND = 629.2394 ANGLE = 1367.4915 DIHED = 2757.3907 1-4 NB = 780.3479 1-4 EEL = 9346.1893 VDWAALS = 10321.5619 EELEC = -116458.5176 EHBOND = 0.0000 RESTRAINT = 1670.3231 EAMBER (non-restraint) = -91256.2969 EKCMT = 7854.0990 VIRIAL = 7435.2184 VOLUME = 299227.4834 Density = 1.0249 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 340.000 TEMP(K) = 299.34 PRESS = -50.9 Etot = -71116.6964 EKtot = 18410.1758 EPtot = -89526.8722 BOND = 595.3423 ANGLE = 1375.1342 DIHED = 2782.4114 1-4 NB = 778.3222 1-4 EEL = 9345.5273 VDWAALS = 10210.3117 EELEC = -116336.9975 EHBOND = 0.0000 RESTRAINT = 1723.0762 EAMBER (non-restraint) = -91249.9484 EKCMT = 7922.4398 VIRIAL = 8252.3476 VOLUME = 300066.9872 Density = 1.0220 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 360.000 TEMP(K) = 302.57 PRESS = -51.1 Etot = -70959.0329 EKtot = 18609.1094 EPtot = -89568.1422 BOND = 630.3086 ANGLE = 1360.2035 DIHED = 2757.1342 1-4 NB = 783.4723 1-4 EEL = 9366.2238 VDWAALS = 10244.1921 EELEC = -116398.0688 EHBOND = 0.0000 RESTRAINT = 1688.3920 EAMBER (non-restraint) = -91256.5343 EKCMT = 7995.0676 VIRIAL = 8326.7888 VOLUME = 300791.5675 Density = 1.0195 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 380.000 TEMP(K) = 296.68 PRESS = -151.0 Etot = -71388.1450 EKtot = 18246.8125 EPtot = -89634.9575 BOND = 619.0968 ANGLE = 1361.8900 DIHED = 2763.8115 1-4 NB = 785.0155 1-4 EEL = 9376.9195 VDWAALS = 9962.0314 EELEC = -116213.4908 EHBOND = 0.0000 RESTRAINT = 1709.7685 EAMBER (non-restraint) = -91344.7260 EKCMT = 7843.2701 VIRIAL = 8819.4375 VOLUME = 299337.1576 Density = 1.0245 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 400.000 TEMP(K) = 299.17 PRESS = 108.5 Etot = -71374.0271 EKtot = 18399.8652 EPtot = -89773.8924 BOND = 603.1200 ANGLE = 1399.4457 DIHED = 2777.4170 1-4 NB = 784.4513 1-4 EEL = 9319.3578 VDWAALS = 10197.4487 EELEC = -116555.7397 EHBOND = 0.0000 RESTRAINT = 1700.6068 EAMBER (non-restraint) = -91474.4992 EKCMT = 7840.1020 VIRIAL = 7140.1148 VOLUME = 298776.5593 Density = 1.0264 ------------------------------------------------------------------------------ NSTEP = 190000 TIME(PS) = 420.000 TEMP(K) = 300.76 PRESS = 99.4 Etot = -71108.5737 EKtot = 18497.3320 EPtot = -89605.9057 BOND = 606.9228 ANGLE = 1394.0083 DIHED = 2782.5964 1-4 NB = 790.7179 1-4 EEL = 9302.2144 VDWAALS = 10331.6978 EELEC = -116552.4588 EHBOND = 0.0000 RESTRAINT = 1738.3954 EAMBER (non-restraint) = -91344.3012 EKCMT = 7886.5444 VIRIAL = 7243.5370 VOLUME = 299479.4525 Density = 1.0240 ------------------------------------------------------------------------------ NSTEP = 200000 TIME(PS) = 440.000 TEMP(K) = 299.25 PRESS = -103.5 Etot = -71064.3329 EKtot = 18404.4883 EPtot = -89468.8211 BOND = 589.1771 ANGLE = 1360.6755 DIHED = 2784.4454 1-4 NB = 773.1987 1-4 EEL = 9368.6922 VDWAALS = 10390.7408 EELEC = -116453.3539 EHBOND = 0.0000 RESTRAINT = 1717.6030 EAMBER (non-restraint) = -91186.4241 EKCMT = 7819.4488 VIRIAL = 8491.2722 VOLUME = 300671.9281 Density = 1.0199 ------------------------------------------------------------------------------ NSTEP = 210000 TIME(PS) = 460.000 TEMP(K) = 299.88 PRESS = -48.4 Etot = -71012.2840 EKtot = 18443.4160 EPtot = -89455.7000 BOND = 617.9383 ANGLE = 1381.2550 DIHED = 2769.7770 1-4 NB = 776.6679 1-4 EEL = 9295.5081 VDWAALS = 10247.7488 EELEC = -116223.6204 EHBOND = 0.0000 RESTRAINT = 1679.0253 EAMBER (non-restraint) = -91134.7253 EKCMT = 7844.4723 VIRIAL = 8158.5415 VOLUME = 300433.9260 Density = 1.0208 ------------------------------------------------------------------------------ NSTEP = 220000 TIME(PS) = 480.000 TEMP(K) = 299.43 PRESS = 141.0 Etot = -71082.2445 EKtot = 18415.6699 EPtot = -89497.9144 BOND = 597.3553 ANGLE = 1370.6641 DIHED = 2780.9492 1-4 NB = 787.0702 1-4 EEL = 9358.8160 VDWAALS = 10041.3341 EELEC = -116163.9973 EHBOND = 0.0000 RESTRAINT = 1729.8940 EAMBER (non-restraint) = -91227.8084 EKCMT = 7914.3663 VIRIAL = 7004.9651 VOLUME = 298743.0765 Density = 1.0265 ------------------------------------------------------------------------------ NSTEP = 230000 TIME(PS) = 500.000 TEMP(K) = 298.17 PRESS = -3.3 Etot = -71033.2648 EKtot = 18338.2461 EPtot = -89371.5109 BOND = 615.7593 ANGLE = 1370.7778 DIHED = 2768.8906 1-4 NB = 776.8579 1-4 EEL = 9362.9582 VDWAALS = 10090.4070 EELEC = -116109.7237 EHBOND = 0.0000 RESTRAINT = 1752.5620 EAMBER (non-restraint) = -91124.0729 EKCMT = 7832.0379 VIRIAL = 7853.4901 VOLUME = 299038.8581 Density = 1.0255 ------------------------------------------------------------------------------ NSTEP = 240000 TIME(PS) = 520.000 TEMP(K) = 299.09 PRESS = -55.0 Etot = -71108.3562 EKtot = 18394.6133 EPtot = -89502.9695 BOND = 599.5580 ANGLE = 1405.5635 DIHED = 2769.8650 1-4 NB = 778.2903 1-4 EEL = 9343.0114 VDWAALS = 10210.1247 EELEC = -116340.7423 EHBOND = 0.0000 RESTRAINT = 1731.3599 EAMBER (non-restraint) = -91234.3294 EKCMT = 7855.6858 VIRIAL = 8212.4867 VOLUME = 300285.0541 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 250000 TIME(PS) = 540.000 TEMP(K) = 301.18 PRESS = 36.5 Etot = -70697.7002 EKtot = 18523.3926 EPtot = -89221.0928 BOND = 632.2055 ANGLE = 1401.9268 DIHED = 2770.8722 1-4 NB = 784.3921 1-4 EEL = 9333.2554 VDWAALS = 9928.6320 EELEC = -115777.9823 EHBOND = 0.0000 RESTRAINT = 1705.6055 EAMBER (non-restraint) = -90926.6982 EKCMT = 7931.6061 VIRIAL = 7695.3910 VOLUME = 300030.4661 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 260000 TIME(PS) = 560.000 TEMP(K) = 304.11 PRESS = -25.2 Etot = -70692.9288 EKtot = 18703.4082 EPtot = -89396.3370 BOND = 614.2557 ANGLE = 1398.8198 DIHED = 2778.8442 1-4 NB = 785.0687 1-4 EEL = 9349.6843 VDWAALS = 10026.9950 EELEC = -116025.1531 EHBOND = 0.0000 RESTRAINT = 1675.1485 EAMBER (non-restraint) = -91071.4855 EKCMT = 8043.4163 VIRIAL = 8206.5300 VOLUME = 299696.0866 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 270000 TIME(PS) = 580.000 TEMP(K) = 297.63 PRESS = 113.8 Etot = -71153.8475 EKtot = 18305.2578 EPtot = -89459.1053 BOND = 624.9579 ANGLE = 1357.6532 DIHED = 2762.8579 1-4 NB = 778.1994 1-4 EEL = 9352.3967 VDWAALS = 10234.3315 EELEC = -116245.1741 EHBOND = 0.0000 RESTRAINT = 1675.6723 EAMBER (non-restraint) = -91134.7776 EKCMT = 7772.3412 VIRIAL = 7035.2710 VOLUME = 299956.2392 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 280000 TIME(PS) = 600.000 TEMP(K) = 300.09 PRESS = -3.2 Etot = -71053.9099 EKtot = 18456.5039 EPtot = -89510.4138 BOND = 613.1730 ANGLE = 1399.5909 DIHED = 2774.5123 1-4 NB = 777.3817 1-4 EEL = 9350.6794 VDWAALS = 10476.0056 EELEC = -116588.0254 EHBOND = 0.0000 RESTRAINT = 1686.2687 EAMBER (non-restraint) = -91196.6826 EKCMT = 7928.3914 VIRIAL = 7949.2673 VOLUME = 300959.6619 Density = 1.0190 ------------------------------------------------------------------------------ NSTEP = 290000 TIME(PS) = 620.000 TEMP(K) = 301.80 PRESS = 0.4 Etot = -71245.2531 EKtot = 18561.2734 EPtot = -89806.5266 BOND = 576.3837 ANGLE = 1340.7331 DIHED = 2751.3910 1-4 NB = 786.5999 1-4 EEL = 9371.5703 VDWAALS = 10199.8378 EELEC = -116526.2560 EHBOND = 0.0000 RESTRAINT = 1693.2137 EAMBER (non-restraint) = -91499.7403 EKCMT = 7952.5516 VIRIAL = 7950.2634 VOLUME = 299783.6740 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 300000 TIME(PS) = 640.000 TEMP(K) = 297.80 PRESS = 20.6 Etot = -71053.7908 EKtot = 18315.5625 EPtot = -89369.3533 BOND = 617.2099 ANGLE = 1393.1101 DIHED = 2781.0962 1-4 NB = 787.9579 1-4 EEL = 9366.6299 VDWAALS = 10273.2939 EELEC = -116311.6065 EHBOND = 0.0000 RESTRAINT = 1722.9552 EAMBER (non-restraint) = -91092.3085 EKCMT = 7810.3728 VIRIAL = 7676.6861 VOLUME = 300746.2161 Density = 1.0197 ------------------------------------------------------------------------------ NSTEP = 310000 TIME(PS) = 660.000 TEMP(K) = 301.22 PRESS = -112.5 Etot = -70908.6802 EKtot = 18525.7012 EPtot = -89434.3814 BOND = 625.6295 ANGLE = 1447.1189 DIHED = 2773.6578 1-4 NB = 780.8283 1-4 EEL = 9315.3350 VDWAALS = 10146.4213 EELEC = -116252.2353 EHBOND = 0.0000 RESTRAINT = 1728.8632 EAMBER (non-restraint) = -91163.2445 EKCMT = 7870.1425 VIRIAL = 8595.7404 VOLUME = 298696.1211 Density = 1.0267 ------------------------------------------------------------------------------ NSTEP = 320000 TIME(PS) = 680.000 TEMP(K) = 299.77 PRESS = 264.0 Etot = -71001.4398 EKtot = 18436.8027 EPtot = -89438.2425 BOND = 630.6019 ANGLE = 1380.1896 DIHED = 2770.2314 1-4 NB = 781.2905 1-4 EEL = 9323.7821 VDWAALS = 10367.8898 EELEC = -116391.0236 EHBOND = 0.0000 RESTRAINT = 1698.7958 EAMBER (non-restraint) = -91137.0383 EKCMT = 7812.3347 VIRIAL = 6098.7695 VOLUME = 300597.3518 Density = 1.0202 ------------------------------------------------------------------------------ NSTEP = 330000 TIME(PS) = 700.000 TEMP(K) = 298.85 PRESS = -15.3 Etot = -71252.6103 EKtot = 18380.0820 EPtot = -89632.6924 BOND = 625.4727 ANGLE = 1376.6752 DIHED = 2776.8432 1-4 NB = 780.4898 1-4 EEL = 9332.8845 VDWAALS = 10299.2988 EELEC = -116492.2285 EHBOND = 0.0000 RESTRAINT = 1667.8720 EAMBER (non-restraint) = -91300.5644 EKCMT = 7829.6730 VIRIAL = 7928.9033 VOLUME = 300344.9581 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 340000 TIME(PS) = 720.000 TEMP(K) = 303.07 PRESS = 190.1 Etot = -70692.0170 EKtot = 18639.5625 EPtot = -89331.5795 BOND = 599.8145 ANGLE = 1398.2497 DIHED = 2778.4689 1-4 NB = 786.3984 1-4 EEL = 9344.8104 VDWAALS = 10447.3972 EELEC = -116411.7321 EHBOND = 0.0000 RESTRAINT = 1725.0135 EAMBER (non-restraint) = -91056.5930 EKCMT = 7927.7017 VIRIAL = 6690.1592 VOLUME = 301540.3904 Density = 1.0170 ------------------------------------------------------------------------------ NSTEP = 350000 TIME(PS) = 740.000 TEMP(K) = 300.12 PRESS = 132.8 Etot = -71184.7426 EKtot = 18457.9805 EPtot = -89642.7231 BOND = 608.7362 ANGLE = 1410.4736 DIHED = 2753.2524 1-4 NB = 793.4319 1-4 EEL = 9347.2609 VDWAALS = 10275.0848 EELEC = -116522.0391 EHBOND = 0.0000 RESTRAINT = 1691.0763 EAMBER (non-restraint) = -91333.7994 EKCMT = 7897.2238 VIRIAL = 7039.6498 VOLUME = 298996.3904 Density = 1.0257 ------------------------------------------------------------------------------ NSTEP = 360000 TIME(PS) = 760.000 TEMP(K) = 298.80 PRESS = 171.0 Etot = -71157.5288 EKtot = 18377.0000 EPtot = -89534.5288 BOND = 579.1080 ANGLE = 1428.1726 DIHED = 2794.1529 1-4 NB = 784.8876 1-4 EEL = 9344.3631 VDWAALS = 10364.8952 EELEC = -116549.8302 EHBOND = 0.0000 RESTRAINT = 1719.7219 EAMBER (non-restraint) = -91254.2507 EKCMT = 7843.6181 VIRIAL = 6734.9805 VOLUME = 300293.8275 Density = 1.0212 ------------------------------------------------------------------------------ NSTEP = 370000 TIME(PS) = 780.000 TEMP(K) = 297.76 PRESS = 91.8 Etot = -71096.5516 EKtot = 18313.1602 EPtot = -89409.7117 BOND = 636.3638 ANGLE = 1391.3611 DIHED = 2777.6725 1-4 NB = 785.0519 1-4 EEL = 9341.8189 VDWAALS = 10405.5618 EELEC = -116453.6646 EHBOND = 0.0000 RESTRAINT = 1706.1229 EAMBER (non-restraint) = -91115.8347 EKCMT = 7831.7975 VIRIAL = 7237.2078 VOLUME = 300033.5756 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 380000 TIME(PS) = 800.000 TEMP(K) = 299.33 PRESS = 5.4 Etot = -70940.6776 EKtot = 18409.7500 EPtot = -89350.4276 BOND = 588.4813 ANGLE = 1401.9471 DIHED = 2776.6946 1-4 NB = 778.5023 1-4 EEL = 9368.1420 VDWAALS = 10103.1013 EELEC = -116091.2579 EHBOND = 0.0000 RESTRAINT = 1723.9617 EAMBER (non-restraint) = -91074.3893 EKCMT = 7859.8388 VIRIAL = 7824.9203 VOLUME = 300122.6978 Density = 1.0218 ------------------------------------------------------------------------------ NSTEP = 390000 TIME(PS) = 820.000 TEMP(K) = 300.49 PRESS = -76.7 Etot = -71075.7930 EKtot = 18481.1934 EPtot = -89556.9863 BOND = 612.7897 ANGLE = 1384.2948 DIHED = 2774.1417 1-4 NB = 799.1903 1-4 EEL = 9350.9691 VDWAALS = 10266.3134 EELEC = -116439.7757 EHBOND = 0.0000 RESTRAINT = 1695.0905 EAMBER (non-restraint) = -91252.0768 EKCMT = 7906.2491 VIRIAL = 8402.6256 VOLUME = 299705.5942 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 400000 TIME(PS) = 840.000 TEMP(K) = 298.92 PRESS = 102.5 Etot = -70995.2977 EKtot = 18384.5898 EPtot = -89379.8875 BOND = 623.0840 ANGLE = 1368.3083 DIHED = 2768.5274 1-4 NB = 781.6471 1-4 EEL = 9350.2454 VDWAALS = 10129.0703 EELEC = -116080.8318 EHBOND = 0.0000 RESTRAINT = 1680.0618 EAMBER (non-restraint) = -91059.9493 EKCMT = 7861.3620 VIRIAL = 7197.3004 VOLUME = 300017.2598 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 410000 TIME(PS) = 860.000 TEMP(K) = 298.44 PRESS = -49.5 Etot = -71114.5380 EKtot = 18354.6816 EPtot = -89469.2197 BOND = 620.1799 ANGLE = 1346.8908 DIHED = 2766.2322 1-4 NB = 774.4121 1-4 EEL = 9318.5593 VDWAALS = 10188.2140 EELEC = -116227.0005 EHBOND = 0.0000 RESTRAINT = 1743.2925 EAMBER (non-restraint) = -91212.5121 EKCMT = 7842.3409 VIRIAL = 8163.8085 VOLUME = 300987.4139 Density = 1.0189 ------------------------------------------------------------------------------ NSTEP = 420000 TIME(PS) = 880.000 TEMP(K) = 297.91 PRESS = 82.4 Etot = -70958.8614 EKtot = 18322.1602 EPtot = -89281.0215 BOND = 631.4036 ANGLE = 1392.4725 DIHED = 2784.4251 1-4 NB = 771.3684 1-4 EEL = 9332.0096 VDWAALS = 10280.2618 EELEC = -116228.8389 EHBOND = 0.0000 RESTRAINT = 1755.8764 EAMBER (non-restraint) = -91036.8979 EKCMT = 7775.6111 VIRIAL = 7241.8174 VOLUME = 300094.0861 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 430000 TIME(PS) = 900.000 TEMP(K) = 300.71 PRESS = -85.2 Etot = -71222.6227 EKtot = 18494.2109 EPtot = -89716.8336 BOND = 575.2506 ANGLE = 1331.3136 DIHED = 2762.8709 1-4 NB = 786.7348 1-4 EEL = 9358.5920 VDWAALS = 10254.5585 EELEC = -116469.9708 EHBOND = 0.0000 RESTRAINT = 1683.8168 EAMBER (non-restraint) = -91400.6505 EKCMT = 7937.2205 VIRIAL = 8488.3675 VOLUME = 299619.0126 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 440000 TIME(PS) = 920.000 TEMP(K) = 301.35 PRESS = -74.7 Etot = -71018.3117 EKtot = 18534.0781 EPtot = -89552.3898 BOND = 624.0227 ANGLE = 1370.7985 DIHED = 2761.7312 1-4 NB = 779.0225 1-4 EEL = 9365.0039 VDWAALS = 10183.3082 EELEC = -116349.8136 EHBOND = 0.0000 RESTRAINT = 1713.5368 EAMBER (non-restraint) = -91265.9266 EKCMT = 7984.7435 VIRIAL = 8470.4193 VOLUME = 300946.4557 Density = 1.0190 ------------------------------------------------------------------------------ NSTEP = 450000 TIME(PS) = 940.000 TEMP(K) = 300.37 PRESS = 77.8 Etot = -70736.4705 EKtot = 18473.7871 EPtot = -89210.2576 BOND = 621.9680 ANGLE = 1405.2845 DIHED = 2776.6516 1-4 NB = 783.6761 1-4 EEL = 9334.4853 VDWAALS = 10340.7007 EELEC = -116177.5663 EHBOND = 0.0000 RESTRAINT = 1704.5426 EAMBER (non-restraint) = -90914.8002 EKCMT = 7929.2672 VIRIAL = 7425.0594 VOLUME = 300262.3138 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 460000 TIME(PS) = 960.000 TEMP(K) = 302.39 PRESS = -51.6 Etot = -70975.1670 EKtot = 18597.9219 EPtot = -89573.0889 BOND = 634.6852 ANGLE = 1386.4793 DIHED = 2774.0092 1-4 NB = 776.5859 1-4 EEL = 9350.7777 VDWAALS = 10096.6406 EELEC = -116331.9667 EHBOND = 0.0000 RESTRAINT = 1739.6999 EAMBER (non-restraint) = -91312.7888 EKCMT = 7962.3719 VIRIAL = 8295.0606 VOLUME = 298337.5343 Density = 1.0279 ------------------------------------------------------------------------------ NSTEP = 470000 TIME(PS) = 980.000 TEMP(K) = 299.93 PRESS = -66.4 Etot = -70963.7412 EKtot = 18446.7148 EPtot = -89410.4561 BOND = 622.9540 ANGLE = 1394.4200 DIHED = 2749.3757 1-4 NB = 787.1973 1-4 EEL = 9337.8636 VDWAALS = 10179.9206 EELEC = -116174.8920 EHBOND = 0.0000 RESTRAINT = 1692.7047 EAMBER (non-restraint) = -91103.1607 EKCMT = 7885.8662 VIRIAL = 8315.4034 VOLUME = 299798.8181 Density = 1.0229 ------------------------------------------------------------------------------ NSTEP = 480000 TIME(PS) = 1000.000 TEMP(K) = 302.43 PRESS = -36.1 Etot = -70952.3289 EKtot = 18600.4902 EPtot = -89552.8191 BOND = 613.2558 ANGLE = 1366.6008 DIHED = 2781.5722 1-4 NB = 783.7334 1-4 EEL = 9326.5479 VDWAALS = 10057.3387 EELEC = -116169.7158 EHBOND = 0.0000 RESTRAINT = 1687.8479 EAMBER (non-restraint) = -91240.6670 EKCMT = 7873.8563 VIRIAL = 8107.7037 VOLUME = 299756.6779 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 490000 TIME(PS) = 1020.000 TEMP(K) = 301.34 PRESS = 89.7 Etot = -70871.7418 EKtot = 18533.3418 EPtot = -89405.0836 BOND = 610.2306 ANGLE = 1395.0039 DIHED = 2770.2221 1-4 NB = 776.7537 1-4 EEL = 9370.6581 VDWAALS = 10281.9158 EELEC = -116300.2026 EHBOND = 0.0000 RESTRAINT = 1690.3348 EAMBER (non-restraint) = -91095.4184 EKCMT = 7913.2861 VIRIAL = 7333.3406 VOLUME = 299593.1413 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 500000 TIME(PS) = 1040.000 TEMP(K) = 300.28 PRESS = -65.6 Etot = -71127.9398 EKtot = 18468.1230 EPtot = -89596.0628 BOND = 601.0155 ANGLE = 1410.8990 DIHED = 2775.1803 1-4 NB = 781.5144 1-4 EEL = 9339.0362 VDWAALS = 10073.0125 EELEC = -116287.9198 EHBOND = 0.0000 RESTRAINT = 1711.1992 EAMBER (non-restraint) = -91307.2620 EKCMT = 7857.5527 VIRIAL = 8281.8857 VOLUME = 299715.0413 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 510000 TIME(PS) = 1060.000 TEMP(K) = 299.36 PRESS = 196.2 Etot = -71059.4978 EKtot = 18411.3184 EPtot = -89470.8162 BOND = 610.5806 ANGLE = 1388.7705 DIHED = 2770.4055 1-4 NB = 778.9868 1-4 EEL = 9371.1862 VDWAALS = 10198.4155 EELEC = -116252.9409 EHBOND = 0.0000 RESTRAINT = 1663.7796 EAMBER (non-restraint) = -91134.5958 EKCMT = 7848.2377 VIRIAL = 6580.6101 VOLUME = 299234.9605 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 520000 TIME(PS) = 1080.000 TEMP(K) = 300.20 PRESS = 70.2 Etot = -71059.9780 EKtot = 18462.9551 EPtot = -89522.9331 BOND = 644.3319 ANGLE = 1419.6545 DIHED = 2770.1400 1-4 NB = 799.9355 1-4 EEL = 9333.7994 VDWAALS = 10316.3551 EELEC = -116577.6263 EHBOND = 0.0000 RESTRAINT = 1770.4769 EAMBER (non-restraint) = -91293.4100 EKCMT = 7994.2092 VIRIAL = 7540.4888 VOLUME = 299203.4598 Density = 1.0249 ------------------------------------------------------------------------------ NSTEP = 530000 TIME(PS) = 1100.000 TEMP(K) = 298.69 PRESS = -65.2 Etot = -70974.3016 EKtot = 18370.3301 EPtot = -89344.6317 BOND = 636.4033 ANGLE = 1396.0761 DIHED = 2773.5800 1-4 NB = 778.9204 1-4 EEL = 9327.8537 VDWAALS = 10014.8103 EELEC = -115988.0818 EHBOND = 0.0000 RESTRAINT = 1715.8063 EAMBER (non-restraint) = -91060.4381 EKCMT = 7772.2572 VIRIAL = 8192.5894 VOLUME = 298802.8008 Density = 1.0263 ------------------------------------------------------------------------------ NSTEP = 540000 TIME(PS) = 1120.000 TEMP(K) = 302.06 PRESS = -140.1 Etot = -70888.1176 EKtot = 18577.4883 EPtot = -89465.6058 BOND = 607.3962 ANGLE = 1392.1358 DIHED = 2792.3441 1-4 NB = 776.4938 1-4 EEL = 9340.3196 VDWAALS = 10116.1045 EELEC = -116160.4528 EHBOND = 0.0000 RESTRAINT = 1670.0531 EAMBER (non-restraint) = -91135.6589 EKCMT = 7870.3747 VIRIAL = 8780.5946 VOLUME = 300845.4237 Density = 1.0194 ------------------------------------------------------------------------------ NSTEP = 550000 TIME(PS) = 1140.000 TEMP(K) = 295.00 PRESS = 165.4 Etot = -71234.4856 EKtot = 18143.0215 EPtot = -89377.5071 BOND = 614.0755 ANGLE = 1396.5171 DIHED = 2769.1093 1-4 NB = 777.8120 1-4 EEL = 9354.0610 VDWAALS = 10400.4024 EELEC = -116393.2801 EHBOND = 0.0000 RESTRAINT = 1703.7957 EAMBER (non-restraint) = -91081.3028 EKCMT = 7801.7755 VIRIAL = 6728.6193 VOLUME = 300567.2501 Density = 1.0203 ------------------------------------------------------------------------------ NSTEP = 560000 TIME(PS) = 1160.000 TEMP(K) = 301.35 PRESS = -189.4 Etot = -70681.6586 EKtot = 18534.0391 EPtot = -89215.6977 BOND = 611.8402 ANGLE = 1387.6892 DIHED = 2758.2192 1-4 NB = 784.5917 1-4 EEL = 9349.1284 VDWAALS = 9907.5601 EELEC = -115724.4525 EHBOND = 0.0000 RESTRAINT = 1709.7259 EAMBER (non-restraint) = -90925.4236 EKCMT = 7886.8406 VIRIAL = 9111.9542 VOLUME = 299567.0329 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 570000 TIME(PS) = 1180.000 TEMP(K) = 300.54 PRESS = -142.7 Etot = -71022.2834 EKtot = 18483.7676 EPtot = -89506.0510 BOND = 621.7952 ANGLE = 1374.0431 DIHED = 2786.5649 1-4 NB = 780.3184 1-4 EEL = 9352.3581 VDWAALS = 10144.8349 EELEC = -116287.0728 EHBOND = 0.0000 RESTRAINT = 1721.1072 EAMBER (non-restraint) = -91227.1582 EKCMT = 8009.5866 VIRIAL = 8935.2373 VOLUME = 300362.4407 Density = 1.0210 ------------------------------------------------------------------------------ NSTEP = 580000 TIME(PS) = 1200.000 TEMP(K) = 301.14 PRESS = -127.6 Etot = -70964.2061 EKtot = 18521.0723 EPtot = -89485.2783 BOND = 637.3888 ANGLE = 1385.4992 DIHED = 2773.1846 1-4 NB = 785.4012 1-4 EEL = 9349.2798 VDWAALS = 10122.1189 EELEC = -116216.5460 EHBOND = 0.0000 RESTRAINT = 1678.3953 EAMBER (non-restraint) = -91163.6736 EKCMT = 7952.7095 VIRIAL = 8780.4307 VOLUME = 300339.4508 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 590000 TIME(PS) = 1220.000 TEMP(K) = 298.87 PRESS = 59.0 Etot = -71245.5209 EKtot = 18381.4434 EPtot = -89626.9642 BOND = 594.7965 ANGLE = 1378.7002 DIHED = 2778.2597 1-4 NB = 777.0356 1-4 EEL = 9327.6032 VDWAALS = 10240.0303 EELEC = -116432.2624 EHBOND = 0.0000 RESTRAINT = 1708.8727 EAMBER (non-restraint) = -91335.8369 EKCMT = 7881.8350 VIRIAL = 7499.2843 VOLUME = 300462.8470 Density = 1.0207 ------------------------------------------------------------------------------ NSTEP = 600000 TIME(PS) = 1240.000 TEMP(K) = 300.20 PRESS = 60.2 Etot = -71024.4392 EKtot = 18462.8047 EPtot = -89487.2439 BOND = 576.4469 ANGLE = 1376.1518 DIHED = 2763.8646 1-4 NB = 791.2397 1-4 EEL = 9328.6565 VDWAALS = 10152.6635 EELEC = -116176.4418 EHBOND = 0.0000 RESTRAINT = 1700.1749 EAMBER (non-restraint) = -91187.4188 EKCMT = 7967.0753 VIRIAL = 7575.9419 VOLUME = 300705.7358 Density = 1.0198 ------------------------------------------------------------------------------ NSTEP = 610000 TIME(PS) = 1260.000 TEMP(K) = 299.08 PRESS = 204.7 Etot = -70996.7739 EKtot = 18394.2129 EPtot = -89390.9868 BOND = 610.7607 ANGLE = 1382.2158 DIHED = 2774.1588 1-4 NB = 783.7930 1-4 EEL = 9376.1891 VDWAALS = 10320.9894 EELEC = -116422.9957 EHBOND = 0.0000 RESTRAINT = 1783.9022 EAMBER (non-restraint) = -91174.8890 EKCMT = 7877.2248 VIRIAL = 6551.6171 VOLUME = 299911.4546 Density = 1.0225 ------------------------------------------------------------------------------ NSTEP = 620000 TIME(PS) = 1280.000 TEMP(K) = 300.41 PRESS = 248.1 Etot = -70971.9978 EKtot = 18476.2383 EPtot = -89448.2360 BOND = 624.3640 ANGLE = 1414.1232 DIHED = 2765.8920 1-4 NB = 784.9359 1-4 EEL = 9325.0187 VDWAALS = 10180.4070 EELEC = -116265.3264 EHBOND = 0.0000 RESTRAINT = 1722.3495 EAMBER (non-restraint) = -91170.5856 EKCMT = 7861.8387 VIRIAL = 6258.1981 VOLUME = 299366.3225 Density = 1.0244 ------------------------------------------------------------------------------ NSTEP = 630000 TIME(PS) = 1300.000 TEMP(K) = 298.33 PRESS = 23.3 Etot = -71049.5191 EKtot = 18347.8301 EPtot = -89397.3492 BOND = 598.6533 ANGLE = 1381.1854 DIHED = 2758.8753 1-4 NB = 782.2986 1-4 EEL = 9347.9956 VDWAALS = 10013.0853 EELEC = -115939.3004 EHBOND = 0.0000 RESTRAINT = 1659.8577 EAMBER (non-restraint) = -91057.2069 EKCMT = 7870.7373 VIRIAL = 7720.5233 VOLUME = 299033.8571 Density = 1.0255 ------------------------------------------------------------------------------ NSTEP = 640000 TIME(PS) = 1320.000 TEMP(K) = 297.63 PRESS = -88.3 Etot = -71485.8542 EKtot = 18304.8066 EPtot = -89790.6608 BOND = 602.3820 ANGLE = 1373.4498 DIHED = 2781.7003 1-4 NB = 773.3795 1-4 EEL = 9317.6364 VDWAALS = 10015.1263 EELEC = -116304.0186 EHBOND = 0.0000 RESTRAINT = 1649.6835 EAMBER (non-restraint) = -91440.3443 EKCMT = 7819.1948 VIRIAL = 8389.8012 VOLUME = 299367.1537 Density = 1.0244 ------------------------------------------------------------------------------ NSTEP = 650000 TIME(PS) = 1340.000 TEMP(K) = 298.04 PRESS = 120.9 Etot = -71258.8213 EKtot = 18330.3379 EPtot = -89589.1592 BOND = 609.8330 ANGLE = 1397.9327 DIHED = 2779.4740 1-4 NB = 777.4029 1-4 EEL = 9346.7948 VDWAALS = 10115.6894 EELEC = -116319.9422 EHBOND = 0.0000 RESTRAINT = 1703.6563 EAMBER (non-restraint) = -91292.8155 EKCMT = 7850.2525 VIRIAL = 7066.3911 VOLUME = 300301.1280 Density = 1.0212 ------------------------------------------------------------------------------ NSTEP = 660000 TIME(PS) = 1360.000 TEMP(K) = 298.04 PRESS = -157.9 Etot = -71118.6128 EKtot = 18330.1934 EPtot = -89448.8061 BOND = 592.3783 ANGLE = 1404.3882 DIHED = 2763.7582 1-4 NB = 787.0137 1-4 EEL = 9322.6553 VDWAALS = 10075.0389 EELEC = -116118.7983 EHBOND = 0.0000 RESTRAINT = 1724.7596 EAMBER (non-restraint) = -91173.5658 EKCMT = 7796.1169 VIRIAL = 8815.9870 VOLUME = 299205.9670 Density = 1.0249 ------------------------------------------------------------------------------ NSTEP = 670000 TIME(PS) = 1380.000 TEMP(K) = 301.26 PRESS = -115.5 Etot = -70883.0119 EKtot = 18527.9941 EPtot = -89411.0060 BOND = 616.3756 ANGLE = 1409.1192 DIHED = 2766.8166 1-4 NB = 775.6871 1-4 EEL = 9324.3021 VDWAALS = 10087.6104 EELEC = -116144.5846 EHBOND = 0.0000 RESTRAINT = 1753.6676 EAMBER (non-restraint) = -91164.6736 EKCMT = 7860.1870 VIRIAL = 8607.5091 VOLUME = 299786.8647 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 680000 TIME(PS) = 1400.000 TEMP(K) = 298.34 PRESS = 44.3 Etot = -71249.4212 EKtot = 18348.6074 EPtot = -89598.0286 BOND = 622.8848 ANGLE = 1360.4502 DIHED = 2762.9199 1-4 NB = 782.3156 1-4 EEL = 9306.9461 VDWAALS = 10286.8871 EELEC = -116408.3042 EHBOND = 0.0000 RESTRAINT = 1687.8718 EAMBER (non-restraint) = -91285.9004 EKCMT = 7877.3650 VIRIAL = 7590.4303 VOLUME = 300052.1965 Density = 1.0220 ------------------------------------------------------------------------------ NSTEP = 690000 TIME(PS) = 1420.000 TEMP(K) = 300.18 PRESS = -81.6 Etot = -70974.2606 EKtot = 18461.8555 EPtot = -89436.1161 BOND = 618.3385 ANGLE = 1389.2225 DIHED = 2778.1644 1-4 NB = 776.0922 1-4 EEL = 9344.3289 VDWAALS = 10084.8407 EELEC = -116094.8697 EHBOND = 0.0000 RESTRAINT = 1667.7664 EAMBER (non-restraint) = -91103.8825 EKCMT = 7868.2749 VIRIAL = 8395.3197 VOLUME = 299135.8893 Density = 1.0252 ------------------------------------------------------------------------------ NSTEP = 700000 TIME(PS) = 1440.000 TEMP(K) = 297.69 PRESS = -177.4 Etot = -71217.9703 EKtot = 18308.6055 EPtot = -89526.5758 BOND = 633.8951 ANGLE = 1398.5691 DIHED = 2780.1353 1-4 NB = 778.3473 1-4 EEL = 9326.9762 VDWAALS = 10075.9858 EELEC = -116216.4767 EHBOND = 0.0000 RESTRAINT = 1695.9922 EAMBER (non-restraint) = -91222.5680 EKCMT = 7775.2911 VIRIAL = 8926.6050 VOLUME = 300624.0934 Density = 1.0201 ------------------------------------------------------------------------------ NSTEP = 710000 TIME(PS) = 1460.000 TEMP(K) = 300.20 PRESS = 65.4 Etot = -71038.7123 EKtot = 18462.8379 EPtot = -89501.5502 BOND = 612.8173 ANGLE = 1402.1044 DIHED = 2776.3558 1-4 NB = 778.1637 1-4 EEL = 9302.8440 VDWAALS = 10154.5359 EELEC = -116252.6089 EHBOND = 0.0000 RESTRAINT = 1724.2377 EAMBER (non-restraint) = -91225.7879 EKCMT = 7877.3072 VIRIAL = 7455.3786 VOLUME = 298751.2860 Density = 1.0265 ------------------------------------------------------------------------------ NSTEP = 720000 TIME(PS) = 1480.000 TEMP(K) = 300.30 PRESS = 56.5 Etot = -71248.7199 EKtot = 18469.0000 EPtot = -89717.7199 BOND = 614.3261 ANGLE = 1384.9293 DIHED = 2768.3306 1-4 NB = 786.7152 1-4 EEL = 9363.9783 VDWAALS = 10247.8875 EELEC = -116596.1487 EHBOND = 0.0000 RESTRAINT = 1712.2617 EAMBER (non-restraint) = -91429.9817 EKCMT = 7948.0336 VIRIAL = 7582.2926 VOLUME = 299583.1110 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 730000 TIME(PS) = 1500.000 TEMP(K) = 304.44 PRESS = -93.2 Etot = -70894.9198 EKtot = 18724.0840 EPtot = -89619.0038 BOND = 617.4046 ANGLE = 1385.0249 DIHED = 2752.6635 1-4 NB = 781.5252 1-4 EEL = 9368.0380 VDWAALS = 10070.3745 EELEC = -116253.9925 EHBOND = 0.0000 RESTRAINT = 1659.9580 EAMBER (non-restraint) = -91278.9618 EKCMT = 8029.1779 VIRIAL = 8633.0314 VOLUME = 300007.1473 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 740000 TIME(PS) = 1520.000 TEMP(K) = 300.18 PRESS = 75.5 Etot = -70786.0556 EKtot = 18462.0684 EPtot = -89248.1240 BOND = 614.0062 ANGLE = 1402.0173 DIHED = 2776.6322 1-4 NB = 776.9134 1-4 EEL = 9339.0661 VDWAALS = 10132.4510 EELEC = -116028.2280 EHBOND = 0.0000 RESTRAINT = 1739.0178 EAMBER (non-restraint) = -90987.1418 EKCMT = 7956.8958 VIRIAL = 7468.5863 VOLUME = 299362.5765 Density = 1.0244 ------------------------------------------------------------------------------ NSTEP = 750000 TIME(PS) = 1540.000 TEMP(K) = 302.36 PRESS = -257.6 Etot = -71044.8548 EKtot = 18595.7012 EPtot = -89640.5560 BOND = 594.7918 ANGLE = 1379.3076 DIHED = 2759.8325 1-4 NB = 784.4603 1-4 EEL = 9309.6970 VDWAALS = 10125.4728 EELEC = -116311.6243 EHBOND = 0.0000 RESTRAINT = 1717.5065 EAMBER (non-restraint) = -91358.0624 EKCMT = 7982.2250 VIRIAL = 9651.0872 VOLUME = 300052.3274 Density = 1.0220 ------------------------------------------------------------------------------ NSTEP = 760000 TIME(PS) = 1560.000 TEMP(K) = 299.39 PRESS = -60.0 Etot = -71138.1564 EKtot = 18413.3320 EPtot = -89551.4884 BOND = 580.6264 ANGLE = 1401.4694 DIHED = 2768.6271 1-4 NB = 776.3079 1-4 EEL = 9352.3409 VDWAALS = 10025.7133 EELEC = -116159.2225 EHBOND = 0.0000 RESTRAINT = 1702.6492 EAMBER (non-restraint) = -91254.1376 EKCMT = 7977.7131 VIRIAL = 8366.3192 VOLUME = 299949.5650 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 770000 TIME(PS) = 1580.000 TEMP(K) = 299.84 PRESS = 89.0 Etot = -70905.6545 EKtot = 18440.9766 EPtot = -89346.6311 BOND = 607.6438 ANGLE = 1412.3748 DIHED = 2772.7439 1-4 NB = 787.5740 1-4 EEL = 9313.3132 VDWAALS = 10179.4959 EELEC = -116136.8729 EHBOND = 0.0000 RESTRAINT = 1717.0962 EAMBER (non-restraint) = -91063.7273 EKCMT = 7827.8459 VIRIAL = 7251.4297 VOLUME = 299943.3529 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 780000 TIME(PS) = 1600.000 TEMP(K) = 297.14 PRESS = -41.3 Etot = -71002.1828 EKtot = 18275.1855 EPtot = -89277.3683 BOND = 640.0497 ANGLE = 1399.7264 DIHED = 2759.0873 1-4 NB = 783.6376 1-4 EEL = 9308.8673 VDWAALS = 10183.7456 EELEC = -116074.2997 EHBOND = 0.0000 RESTRAINT = 1721.8176 EAMBER (non-restraint) = -90999.1859 EKCMT = 7722.0637 VIRIAL = 7989.9207 VOLUME = 300479.0430 Density = 1.0206 ------------------------------------------------------------------------------ NSTEP = 790000 TIME(PS) = 1620.000 TEMP(K) = 301.83 PRESS = -118.3 Etot = -70903.8042 EKtot = 18563.6191 EPtot = -89467.4234 BOND = 626.8219 ANGLE = 1373.7663 DIHED = 2770.2456 1-4 NB = 783.1295 1-4 EEL = 9352.5512 VDWAALS = 9983.1522 EELEC = -116059.3358 EHBOND = 0.0000 RESTRAINT = 1702.2457 EAMBER (non-restraint) = -91169.6691 EKCMT = 8019.4357 VIRIAL = 8786.5922 VOLUME = 300244.1400 Density = 1.0214 ------------------------------------------------------------------------------ NSTEP = 800000 TIME(PS) = 1640.000 TEMP(K) = 301.32 PRESS = -58.5 Etot = -70951.7952 EKtot = 18531.6816 EPtot = -89483.4769 BOND = 594.5414 ANGLE = 1339.7828 DIHED = 2777.5199 1-4 NB = 774.7028 1-4 EEL = 9346.7293 VDWAALS = 10186.3682 EELEC = -116181.0240 EHBOND = 0.0000 RESTRAINT = 1677.9027 EAMBER (non-restraint) = -91161.3795 EKCMT = 7909.9254 VIRIAL = 8289.9535 VOLUME = 300959.0480 Density = 1.0190 ------------------------------------------------------------------------------ NSTEP = 810000 TIME(PS) = 1660.000 TEMP(K) = 301.22 PRESS = -11.8 Etot = -71013.4090 EKtot = 18525.9102 EPtot = -89539.3192 BOND = 631.6462 ANGLE = 1358.4335 DIHED = 2767.7389 1-4 NB = 782.0179 1-4 EEL = 9310.7221 VDWAALS = 10196.2015 EELEC = -116285.5169 EHBOND = 0.0000 RESTRAINT = 1699.4376 EAMBER (non-restraint) = -91238.7567 EKCMT = 7878.4446 VIRIAL = 7955.1058 VOLUME = 299822.2100 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 820000 TIME(PS) = 1680.000 TEMP(K) = 297.94 PRESS = -96.6 Etot = -71411.7752 EKtot = 18324.1270 EPtot = -89735.9021 BOND = 600.4882 ANGLE = 1361.8313 DIHED = 2768.1420 1-4 NB = 785.9632 1-4 EEL = 9340.3171 VDWAALS = 10120.6442 EELEC = -116337.0762 EHBOND = 0.0000 RESTRAINT = 1623.7881 EAMBER (non-restraint) = -91359.6902 EKCMT = 7833.0258 VIRIAL = 8457.9234 VOLUME = 299622.5986 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 830000 TIME(PS) = 1700.000 TEMP(K) = 302.31 PRESS = 34.8 Etot = -70823.6269 EKtot = 18592.9961 EPtot = -89416.6230 BOND = 593.3367 ANGLE = 1415.7235 DIHED = 2763.4460 1-4 NB = 782.0820 1-4 EEL = 9328.6678 VDWAALS = 10244.2985 EELEC = -116307.9699 EHBOND = 0.0000 RESTRAINT = 1763.7924 EAMBER (non-restraint) = -91180.4154 EKCMT = 8046.3956 VIRIAL = 7820.5851 VOLUME = 300300.2303 Density = 1.0212 ------------------------------------------------------------------------------ NSTEP = 840000 TIME(PS) = 1720.000 TEMP(K) = 300.45 PRESS = 13.0 Etot = -70820.8706 EKtot = 18478.1855 EPtot = -89299.0562 BOND = 646.1963 ANGLE = 1366.6495 DIHED = 2771.0203 1-4 NB = 784.8735 1-4 EEL = 9301.0174 VDWAALS = 10157.6521 EELEC = -116008.5282 EHBOND = 0.0000 RESTRAINT = 1682.0630 EAMBER (non-restraint) = -90981.1192 EKCMT = 8011.2726 VIRIAL = 7926.6761 VOLUME = 300950.7211 Density = 1.0190 ------------------------------------------------------------------------------ NSTEP = 850000 TIME(PS) = 1740.000 TEMP(K) = 299.96 PRESS = -51.9 Etot = -70897.1372 EKtot = 18448.1465 EPtot = -89345.2837 BOND = 620.2345 ANGLE = 1391.3846 DIHED = 2781.9486 1-4 NB = 778.8534 1-4 EEL = 9333.4809 VDWAALS = 10034.1458 EELEC = -115984.0391 EHBOND = 0.0000 RESTRAINT = 1698.7076 EAMBER (non-restraint) = -91043.9913 EKCMT = 7879.2107 VIRIAL = 8215.1095 VOLUME = 300027.7919 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 860000 TIME(PS) = 1760.000 TEMP(K) = 301.22 PRESS = 35.1 Etot = -70791.2493 EKtot = 18525.8574 EPtot = -89317.1067 BOND = 650.3182 ANGLE = 1356.2799 DIHED = 2777.0088 1-4 NB = 776.1991 1-4 EEL = 9321.3418 VDWAALS = 10212.9529 EELEC = -116147.8500 EHBOND = 0.0000 RESTRAINT = 1736.6426 EAMBER (non-restraint) = -91053.7493 EKCMT = 7902.2739 VIRIAL = 7674.1638 VOLUME = 300990.2222 Density = 1.0189 ------------------------------------------------------------------------------ NSTEP = 870000 TIME(PS) = 1780.000 TEMP(K) = 299.65 PRESS = -54.4 Etot = -70961.1904 EKtot = 18428.9766 EPtot = -89390.1669 BOND = 618.0319 ANGLE = 1430.4252 DIHED = 2764.9799 1-4 NB = 786.5334 1-4 EEL = 9331.5240 VDWAALS = 10313.6851 EELEC = -116323.0959 EHBOND = 0.0000 RESTRAINT = 1687.7496 EAMBER (non-restraint) = -91077.9165 EKCMT = 7899.8275 VIRIAL = 8252.5687 VOLUME = 300591.7912 Density = 1.0202 ------------------------------------------------------------------------------ NSTEP = 880000 TIME(PS) = 1800.000 TEMP(K) = 298.45 PRESS = 78.4 Etot = -71191.2613 EKtot = 18355.5859 EPtot = -89546.8472 BOND = 576.1278 ANGLE = 1423.0588 DIHED = 2777.7514 1-4 NB = 780.5169 1-4 EEL = 9354.6219 VDWAALS = 10101.3018 EELEC = -116260.2954 EHBOND = 0.0000 RESTRAINT = 1700.0696 EAMBER (non-restraint) = -91246.9168 EKCMT = 7933.1548 VIRIAL = 7425.7644 VOLUME = 299700.1152 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 890000 TIME(PS) = 1820.000 TEMP(K) = 301.91 PRESS = 157.4 Etot = -70753.3027 EKtot = 18568.3613 EPtot = -89321.6640 BOND = 613.0190 ANGLE = 1409.9648 DIHED = 2783.4369 1-4 NB = 777.0155 1-4 EEL = 9342.9337 VDWAALS = 10214.4908 EELEC = -116193.5799 EHBOND = 0.0000 RESTRAINT = 1731.0553 EAMBER (non-restraint) = -91052.7193 EKCMT = 7844.9891 VIRIAL = 6828.6592 VOLUME = 299122.2735 Density = 1.0252 ------------------------------------------------------------------------------ NSTEP = 900000 TIME(PS) = 1840.000 TEMP(K) = 295.51 PRESS = 63.3 Etot = -70924.9691 EKtot = 18174.4883 EPtot = -89099.4574 BOND = 635.5097 ANGLE = 1408.1119 DIHED = 2764.9093 1-4 NB = 784.1215 1-4 EEL = 9335.7899 VDWAALS = 10003.6825 EELEC = -115791.4072 EHBOND = 0.0000 RESTRAINT = 1759.8249 EAMBER (non-restraint) = -90859.2823 EKCMT = 7731.5392 VIRIAL = 7322.4518 VOLUME = 299428.7870 Density = 1.0242 ------------------------------------------------------------------------------ NSTEP = 910000 TIME(PS) = 1860.000 TEMP(K) = 299.31 PRESS = -107.7 Etot = -70904.2963 EKtot = 18408.4453 EPtot = -89312.7416 BOND = 611.3218 ANGLE = 1428.0872 DIHED = 2774.0994 1-4 NB = 783.8262 1-4 EEL = 9336.1649 VDWAALS = 10089.0955 EELEC = -116055.5793 EHBOND = 0.0000 RESTRAINT = 1720.2427 EAMBER (non-restraint) = -91032.9843 EKCMT = 7810.5424 VIRIAL = 8509.6771 VOLUME = 300557.8603 Density = 1.0203 ------------------------------------------------------------------------------ NSTEP = 920000 TIME(PS) = 1880.000 TEMP(K) = 302.73 PRESS = 250.8 Etot = -70876.7360 EKtot = 18618.4062 EPtot = -89495.1422 BOND = 615.1977 ANGLE = 1409.2399 DIHED = 2759.5897 1-4 NB = 781.5731 1-4 EEL = 9332.9996 VDWAALS = 10466.6887 EELEC = -116596.0813 EHBOND = 0.0000 RESTRAINT = 1735.6503 EAMBER (non-restraint) = -91230.7925 EKCMT = 7904.1857 VIRIAL = 6283.1610 VOLUME = 299382.8247 Density = 1.0243 ------------------------------------------------------------------------------ NSTEP = 930000 TIME(PS) = 1900.000 TEMP(K) = 299.10 PRESS = -43.8 Etot = -71098.5958 EKtot = 18395.4785 EPtot = -89494.0743 BOND = 620.2190 ANGLE = 1401.7226 DIHED = 2767.4271 1-4 NB = 785.5901 1-4 EEL = 9316.3882 VDWAALS = 10171.2277 EELEC = -116303.7994 EHBOND = 0.0000 RESTRAINT = 1747.1503 EAMBER (non-restraint) = -91241.2246 EKCMT = 7930.0256 VIRIAL = 8213.9043 VOLUME = 299940.4923 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 940000 TIME(PS) = 1920.000 TEMP(K) = 298.32 PRESS = 238.5 Etot = -71116.4787 EKtot = 18347.2090 EPtot = -89463.6877 BOND = 615.2995 ANGLE = 1361.0897 DIHED = 2753.4083 1-4 NB = 785.1568 1-4 EEL = 9340.7464 VDWAALS = 10282.8296 EELEC = -116308.3877 EHBOND = 0.0000 RESTRAINT = 1706.1697 EAMBER (non-restraint) = -91169.8574 EKCMT = 7874.6539 VIRIAL = 6327.3209 VOLUME = 300465.0897 Density = 1.0206 ------------------------------------------------------------------------------ NSTEP = 950000 TIME(PS) = 1940.000 TEMP(K) = 299.03 PRESS = -37.3 Etot = -71024.7242 EKtot = 18390.9355 EPtot = -89415.6598 BOND = 617.3287 ANGLE = 1384.1278 DIHED = 2779.4840 1-4 NB = 793.6328 1-4 EEL = 9326.5881 VDWAALS = 10070.2658 EELEC = -116132.4368 EHBOND = 0.0000 RESTRAINT = 1745.3497 EAMBER (non-restraint) = -91161.0095 EKCMT = 7871.7450 VIRIAL = 8113.1112 VOLUME = 299353.8549 Density = 1.0244 ------------------------------------------------------------------------------ NSTEP = 960000 TIME(PS) = 1960.000 TEMP(K) = 299.63 PRESS = -110.7 Etot = -71287.3863 EKtot = 18427.7305 EPtot = -89715.1168 BOND = 628.0308 ANGLE = 1400.0956 DIHED = 2767.1214 1-4 NB = 773.8084 1-4 EEL = 9341.2963 VDWAALS = 10052.4060 EELEC = -116358.5689 EHBOND = 0.0000 RESTRAINT = 1680.6936 EAMBER (non-restraint) = -91395.8104 EKCMT = 7974.3363 VIRIAL = 8690.5967 VOLUME = 299665.5081 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 970000 TIME(PS) = 1980.000 TEMP(K) = 299.66 PRESS = 39.1 Etot = -70856.2978 EKtot = 18429.9453 EPtot = -89286.2431 BOND = 623.7659 ANGLE = 1359.8464 DIHED = 2763.4128 1-4 NB = 768.6307 1-4 EEL = 9330.0159 VDWAALS = 10160.8887 EELEC = -115993.1658 EHBOND = 0.0000 RESTRAINT = 1700.3623 EAMBER (non-restraint) = -90986.6054 EKCMT = 7864.6260 VIRIAL = 7611.1642 VOLUME = 300444.0338 Density = 1.0207 ------------------------------------------------------------------------------ NSTEP = 980000 TIME(PS) = 2000.000 TEMP(K) = 297.96 PRESS = -31.1 Etot = -71211.4999 EKtot = 18325.3027 EPtot = -89536.8027 BOND = 612.8448 ANGLE = 1404.8382 DIHED = 2777.3551 1-4 NB = 785.7194 1-4 EEL = 9352.1301 VDWAALS = 10181.2696 EELEC = -116363.5485 EHBOND = 0.0000 RESTRAINT = 1712.5887 EAMBER (non-restraint) = -91249.3913 EKCMT = 7845.6827 VIRIAL = 8046.7581 VOLUME = 299626.6550 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 990000 TIME(PS) = 2020.000 TEMP(K) = 301.72 PRESS = 48.2 Etot = -71048.7303 EKtot = 18556.3730 EPtot = -89605.1034 BOND = 582.5031 ANGLE = 1410.7454 DIHED = 2756.5655 1-4 NB = 786.0964 1-4 EEL = 9349.6088 VDWAALS = 10512.2477 EELEC = -116756.9067 EHBOND = 0.0000 RESTRAINT = 1754.0364 EAMBER (non-restraint) = -91359.1398 EKCMT = 7849.8216 VIRIAL = 7537.4468 VOLUME = 300062.9950 Density = 1.0220 ------------------------------------------------------------------------------ writing md_eq-npt.rst7_1000000 NSTEP = 1000000 TIME(PS) = 2040.000 TEMP(K) = 298.59 PRESS = -11.7 Etot = -71061.1681 EKtot = 18364.2930 EPtot = -89425.4611 BOND = 582.2939 ANGLE = 1379.6775 DIHED = 2787.4608 1-4 NB = 794.8044 1-4 EEL = 9349.9905 VDWAALS = 10023.0252 EELEC = -116085.5562 EHBOND = 0.0000 RESTRAINT = 1742.8427 EAMBER (non-restraint) = -91168.3038 EKCMT = 7794.5223 VIRIAL = 7870.4244 VOLUME = 299934.6530 Density = 1.0225 ------------------------------------------------------------------------------ NSTEP = 1010000 TIME(PS) = 2060.000 TEMP(K) = 298.54 PRESS = 2.5 Etot = -71444.2318 EKtot = 18361.0000 EPtot = -89805.2318 BOND = 656.5976 ANGLE = 1386.2304 DIHED = 2774.4969 1-4 NB = 772.0271 1-4 EEL = 9332.1133 VDWAALS = 10290.3981 EELEC = -116661.0837 EHBOND = 0.0000 RESTRAINT = 1643.9885 EAMBER (non-restraint) = -91449.2202 EKCMT = 7898.7512 VIRIAL = 7882.5389 VOLUME = 299567.6406 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 1020000 TIME(PS) = 2080.000 TEMP(K) = 297.50 PRESS = 6.1 Etot = -71352.0565 EKtot = 18296.8633 EPtot = -89648.9198 BOND = 635.2649 ANGLE = 1389.0870 DIHED = 2790.5476 1-4 NB = 781.8672 1-4 EEL = 9348.7937 VDWAALS = 10156.0078 EELEC = -116453.6274 EHBOND = 0.0000 RESTRAINT = 1703.1394 EAMBER (non-restraint) = -91352.0592 EKCMT = 7772.2136 VIRIAL = 7732.9311 VOLUME = 299635.3520 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 1030000 TIME(PS) = 2100.000 TEMP(K) = 302.10 PRESS = 33.6 Etot = -70921.0897 EKtot = 18579.9805 EPtot = -89501.0702 BOND = 614.9444 ANGLE = 1372.4824 DIHED = 2760.5909 1-4 NB = 788.6006 1-4 EEL = 9344.4768 VDWAALS = 10184.6503 EELEC = -116264.0235 EHBOND = 0.0000 RESTRAINT = 1697.2079 EAMBER (non-restraint) = -91198.2781 EKCMT = 7904.2080 VIRIAL = 7686.7609 VOLUME = 300171.0292 Density = 1.0216 ------------------------------------------------------------------------------ NSTEP = 1040000 TIME(PS) = 2120.000 TEMP(K) = 301.23 PRESS = 77.2 Etot = -71048.7206 EKtot = 18526.3184 EPtot = -89575.0390 BOND = 613.8796 ANGLE = 1398.2532 DIHED = 2768.9412 1-4 NB = 783.7537 1-4 EEL = 9320.6662 VDWAALS = 10298.2903 EELEC = -116436.6245 EHBOND = 0.0000 RESTRAINT = 1677.8014 EAMBER (non-restraint) = -91252.8404 EKCMT = 7977.8614 VIRIAL = 7477.3737 VOLUME = 300085.8018 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 1050000 TIME(PS) = 2140.000 TEMP(K) = 300.17 PRESS = 13.5 Etot = -70890.4104 EKtot = 18461.3555 EPtot = -89351.7658 BOND = 620.6790 ANGLE = 1366.5369 DIHED = 2763.6387 1-4 NB = 771.0291 1-4 EEL = 9351.1607 VDWAALS = 10121.7611 EELEC = -116088.8594 EHBOND = 0.0000 RESTRAINT = 1742.2882 EAMBER (non-restraint) = -91094.0540 EKCMT = 7877.2402 VIRIAL = 7789.8924 VOLUME = 299567.7405 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 1060000 TIME(PS) = 2160.000 TEMP(K) = 300.44 PRESS = -109.4 Etot = -70941.3636 EKtot = 18478.0039 EPtot = -89419.3676 BOND = 622.6321 ANGLE = 1400.5673 DIHED = 2766.9437 1-4 NB = 777.2960 1-4 EEL = 9342.1883 VDWAALS = 10161.8786 EELEC = -116202.0367 EHBOND = 0.0000 RESTRAINT = 1711.1632 EAMBER (non-restraint) = -91130.5308 EKCMT = 7848.2189 VIRIAL = 8557.2996 VOLUME = 300094.9774 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 1070000 TIME(PS) = 2180.000 TEMP(K) = 298.29 PRESS = 107.9 Etot = -71385.5435 EKtot = 18345.5352 EPtot = -89731.0787 BOND = 607.5909 ANGLE = 1370.2517 DIHED = 2746.3067 1-4 NB = 784.5083 1-4 EEL = 9357.4583 VDWAALS = 10159.4667 EELEC = -116445.0176 EHBOND = 0.0000 RESTRAINT = 1688.3563 EAMBER (non-restraint) = -91419.4350 EKCMT = 7886.4162 VIRIAL = 7188.3550 VOLUME = 299742.8376 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 1080000 TIME(PS) = 2200.000 TEMP(K) = 299.63 PRESS = -34.5 Etot = -71041.6178 EKtot = 18427.9414 EPtot = -89469.5592 BOND = 623.5237 ANGLE = 1374.3810 DIHED = 2778.1257 1-4 NB = 775.2978 1-4 EEL = 9337.4314 VDWAALS = 10240.9331 EELEC = -116280.2709 EHBOND = 0.0000 RESTRAINT = 1681.0189 EAMBER (non-restraint) = -91150.5781 EKCMT = 7853.5283 VIRIAL = 8077.3330 VOLUME = 300065.7157 Density = 1.0220 ------------------------------------------------------------------------------ NSTEP = 1090000 TIME(PS) = 2220.000 TEMP(K) = 298.59 PRESS = 56.7 Etot = -71086.2042 EKtot = 18363.9102 EPtot = -89450.1144 BOND = 587.9400 ANGLE = 1386.7317 DIHED = 2776.2116 1-4 NB = 776.1766 1-4 EEL = 9343.5450 VDWAALS = 10241.8911 EELEC = -116270.3952 EHBOND = 0.0000 RESTRAINT = 1707.7848 EAMBER (non-restraint) = -91157.8991 EKCMT = 7835.8070 VIRIAL = 7468.7349 VOLUME = 299633.5438 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 1100000 TIME(PS) = 2240.000 TEMP(K) = 298.72 PRESS = -89.6 Etot = -71179.5192 EKtot = 18372.0371 EPtot = -89551.5563 BOND = 602.5679 ANGLE = 1420.5383 DIHED = 2777.2124 1-4 NB = 775.5400 1-4 EEL = 9316.7725 VDWAALS = 10171.6712 EELEC = -116327.4686 EHBOND = 0.0000 RESTRAINT = 1711.6100 EAMBER (non-restraint) = -91263.1663 EKCMT = 7909.0666 VIRIAL = 8490.1768 VOLUME = 300463.3373 Density = 1.0207 ------------------------------------------------------------------------------ NSTEP = 1110000 TIME(PS) = 2260.000 TEMP(K) = 300.36 PRESS = 50.5 Etot = -71202.1144 EKtot = 18472.9395 EPtot = -89675.0538 BOND = 613.2811 ANGLE = 1395.7236 DIHED = 2755.3702 1-4 NB = 776.0968 1-4 EEL = 9317.2750 VDWAALS = 10184.4367 EELEC = -116412.9665 EHBOND = 0.0000 RESTRAINT = 1695.7292 EAMBER (non-restraint) = -91370.7831 EKCMT = 7882.1379 VIRIAL = 7554.8413 VOLUME = 300206.3020 Density = 1.0215 ------------------------------------------------------------------------------ NSTEP = 1120000 TIME(PS) = 2280.000 TEMP(K) = 297.74 PRESS = 58.6 Etot = -71105.0743 EKtot = 18311.9902 EPtot = -89417.0645 BOND = 606.1098 ANGLE = 1404.0255 DIHED = 2758.9938 1-4 NB = 784.5964 1-4 EEL = 9339.7204 VDWAALS = 10123.2630 EELEC = -116125.4588 EHBOND = 0.0000 RESTRAINT = 1691.6853 EAMBER (non-restraint) = -91108.7498 EKCMT = 7856.2146 VIRIAL = 7477.0713 VOLUME = 299434.5874 Density = 1.0242 ------------------------------------------------------------------------------ NSTEP = 1130000 TIME(PS) = 2300.000 TEMP(K) = 300.33 PRESS = -232.2 Etot = -70907.2400 EKtot = 18471.1270 EPtot = -89378.3669 BOND = 614.8210 ANGLE = 1376.0286 DIHED = 2778.0152 1-4 NB = 777.0658 1-4 EEL = 9328.8189 VDWAALS = 10063.6276 EELEC = -116024.8810 EHBOND = 0.0000 RESTRAINT = 1708.1370 EAMBER (non-restraint) = -91086.5039 EKCMT = 7932.6317 VIRIAL = 9438.2196 VOLUME = 300263.5210 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 1140000 TIME(PS) = 2320.000 TEMP(K) = 298.76 PRESS = 30.1 Etot = -70944.9227 EKtot = 18374.7480 EPtot = -89319.6707 BOND = 622.4121 ANGLE = 1412.2273 DIHED = 2783.0787 1-4 NB = 779.7433 1-4 EEL = 9359.4388 VDWAALS = 10105.8224 EELEC = -116147.8264 EHBOND = 0.0000 RESTRAINT = 1765.4330 EAMBER (non-restraint) = -91085.1038 EKCMT = 7836.7248 VIRIAL = 7641.7443 VOLUME = 299785.8938 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 1150000 TIME(PS) = 2340.000 TEMP(K) = 299.37 PRESS = 24.5 Etot = -71181.9638 EKtot = 18411.9160 EPtot = -89593.8798 BOND = 622.9847 ANGLE = 1377.8208 DIHED = 2765.0105 1-4 NB = 785.8230 1-4 EEL = 9343.8174 VDWAALS = 10014.4103 EELEC = -116216.7606 EHBOND = 0.0000 RESTRAINT = 1713.0141 EAMBER (non-restraint) = -91306.8939 EKCMT = 7848.2638 VIRIAL = 7689.8857 VOLUME = 299678.6891 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 1160000 TIME(PS) = 2360.000 TEMP(K) = 297.51 PRESS = 120.8 Etot = -71154.9314 EKtot = 18297.4121 EPtot = -89452.3435 BOND = 603.0186 ANGLE = 1374.6397 DIHED = 2777.0703 1-4 NB = 770.3017 1-4 EEL = 9335.9041 VDWAALS = 10428.5409 EELEC = -116413.9853 EHBOND = 0.0000 RESTRAINT = 1672.1663 EAMBER (non-restraint) = -91124.5098 EKCMT = 7846.1749 VIRIAL = 7061.5091 VOLUME = 300721.1465 Density = 1.0198 ------------------------------------------------------------------------------ NSTEP = 1170000 TIME(PS) = 2380.000 TEMP(K) = 300.60 PRESS = -11.4 Etot = -70723.5071 EKtot = 18487.4707 EPtot = -89210.9778 BOND = 611.2898 ANGLE = 1403.2480 DIHED = 2757.1015 1-4 NB = 773.4968 1-4 EEL = 9322.4846 VDWAALS = 10023.3113 EELEC = -115792.7286 EHBOND = 0.0000 RESTRAINT = 1690.8188 EAMBER (non-restraint) = -90901.7966 EKCMT = 7903.1461 VIRIAL = 7976.8848 VOLUME = 300283.5841 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 1180000 TIME(PS) = 2400.000 TEMP(K) = 298.47 PRESS = 296.3 Etot = -71071.2777 EKtot = 18356.6074 EPtot = -89427.8851 BOND = 605.1272 ANGLE = 1374.7914 DIHED = 2753.3644 1-4 NB = 789.8062 1-4 EEL = 9326.8732 VDWAALS = 10611.0485 EELEC = -116606.9257 EHBOND = 0.0000 RESTRAINT = 1718.0296 EAMBER (non-restraint) = -91145.9148 EKCMT = 7939.8577 VIRIAL = 6022.6610 VOLUME = 299690.2255 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 1190000 TIME(PS) = 2420.000 TEMP(K) = 298.39 PRESS = 75.0 Etot = -71255.3322 EKtot = 18351.8809 EPtot = -89607.2130 BOND = 597.2575 ANGLE = 1380.9203 DIHED = 2770.5730 1-4 NB = 791.9627 1-4 EEL = 9340.2876 VDWAALS = 10285.2301 EELEC = -116423.9711 EHBOND = 0.0000 RESTRAINT = 1650.5268 EAMBER (non-restraint) = -91257.7399 EKCMT = 7873.7712 VIRIAL = 7387.6580 VOLUME = 300144.3865 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 1200000 TIME(PS) = 2440.000 TEMP(K) = 299.96 PRESS = -38.1 Etot = -70857.6194 EKtot = 18448.6133 EPtot = -89306.2327 BOND = 621.4181 ANGLE = 1375.4775 DIHED = 2755.0159 1-4 NB = 776.4754 1-4 EEL = 9318.3246 VDWAALS = 10090.5738 EELEC = -115944.4248 EHBOND = 0.0000 RESTRAINT = 1700.9069 EAMBER (non-restraint) = -91007.1396 EKCMT = 7860.8245 VIRIAL = 8107.8148 VOLUME = 300628.3257 Density = 1.0201 ------------------------------------------------------------------------------ NSTEP = 1210000 TIME(PS) = 2460.000 TEMP(K) = 301.85 PRESS = -61.8 Etot = -71119.5022 EKtot = 18564.3496 EPtot = -89683.8518 BOND = 615.7705 ANGLE = 1401.8669 DIHED = 2769.1457 1-4 NB = 784.8488 1-4 EEL = 9360.9906 VDWAALS = 10181.1864 EELEC = -116492.9866 EHBOND = 0.0000 RESTRAINT = 1695.3257 EAMBER (non-restraint) = -91379.1775 EKCMT = 7916.6340 VIRIAL = 8316.1913 VOLUME = 299334.4612 Density = 1.0245 ------------------------------------------------------------------------------ NSTEP = 1220000 TIME(PS) = 2480.000 TEMP(K) = 301.35 PRESS = 185.1 Etot = -70830.1579 EKtot = 18533.6621 EPtot = -89363.8200 BOND = 623.5265 ANGLE = 1366.2659 DIHED = 2757.0863 1-4 NB = 786.9085 1-4 EEL = 9379.7163 VDWAALS = 10195.5661 EELEC = -116149.5642 EHBOND = 0.0000 RESTRAINT = 1676.6746 EAMBER (non-restraint) = -91040.4946 EKCMT = 7862.2727 VIRIAL = 6663.7920 VOLUME = 299943.3186 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 1230000 TIME(PS) = 2500.000 TEMP(K) = 303.86 PRESS = 79.9 Etot = -70723.4927 EKtot = 18688.4336 EPtot = -89411.9263 BOND = 609.4809 ANGLE = 1390.3608 DIHED = 2759.4366 1-4 NB = 782.0084 1-4 EEL = 9353.9982 VDWAALS = 10336.0038 EELEC = -116351.5209 EHBOND = 0.0000 RESTRAINT = 1708.3058 EAMBER (non-restraint) = -91120.2321 EKCMT = 7947.6181 VIRIAL = 7428.6243 VOLUME = 300827.9593 Density = 1.0194 ------------------------------------------------------------------------------ NSTEP = 1240000 TIME(PS) = 2520.000 TEMP(K) = 302.42 PRESS = -116.6 Etot = -70843.9255 EKtot = 18599.4922 EPtot = -89443.4177 BOND = 615.1303 ANGLE = 1344.2206 DIHED = 2755.5961 1-4 NB = 785.0926 1-4 EEL = 9366.0839 VDWAALS = 10072.8372 EELEC = -116064.0545 EHBOND = 0.0000 RESTRAINT = 1681.6761 EAMBER (non-restraint) = -91125.0937 EKCMT = 7944.8964 VIRIAL = 8700.5469 VOLUME = 300026.7648 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 1250000 TIME(PS) = 2540.000 TEMP(K) = 300.37 PRESS = 44.8 Etot = -71101.5462 EKtot = 18473.2773 EPtot = -89574.8235 BOND = 621.1970 ANGLE = 1414.5586 DIHED = 2788.5109 1-4 NB = 789.4592 1-4 EEL = 9352.0209 VDWAALS = 10370.1658 EELEC = -116672.7127 EHBOND = 0.0000 RESTRAINT = 1761.9767 EAMBER (non-restraint) = -91336.8002 EKCMT = 7949.6084 VIRIAL = 7659.7589 VOLUME = 299569.2382 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 1260000 TIME(PS) = 2560.000 TEMP(K) = 299.65 PRESS = 185.1 Etot = -71092.0192 EKtot = 18429.3398 EPtot = -89521.3591 BOND = 598.7058 ANGLE = 1381.0629 DIHED = 2771.1692 1-4 NB = 786.6517 1-4 EEL = 9331.4997 VDWAALS = 10380.7724 EELEC = -116489.5477 EHBOND = 0.0000 RESTRAINT = 1718.3269 EAMBER (non-restraint) = -91239.6860 EKCMT = 7853.3048 VIRIAL = 6656.1575 VOLUME = 299597.4690 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 1270000 TIME(PS) = 2580.000 TEMP(K) = 299.53 PRESS = 11.8 Etot = -71039.9191 EKtot = 18421.5938 EPtot = -89461.5128 BOND = 638.7489 ANGLE = 1413.3421 DIHED = 2771.5353 1-4 NB = 779.6478 1-4 EEL = 9325.8842 VDWAALS = 10408.1937 EELEC = -116518.4815 EHBOND = 0.0000 RESTRAINT = 1719.6167 EAMBER (non-restraint) = -91181.1295 EKCMT = 7847.7336 VIRIAL = 7770.9436 VOLUME = 300210.0611 Density = 1.0215 ------------------------------------------------------------------------------ NSTEP = 1280000 TIME(PS) = 2600.000 TEMP(K) = 300.33 PRESS = -51.4 Etot = -70794.3945 EKtot = 18470.8340 EPtot = -89265.2285 BOND = 621.8366 ANGLE = 1429.7412 DIHED = 2767.2520 1-4 NB = 783.6393 1-4 EEL = 9329.9260 VDWAALS = 10112.2383 EELEC = -116005.2357 EHBOND = 0.0000 RESTRAINT = 1695.3738 EAMBER (non-restraint) = -90960.6023 EKCMT = 7863.3247 VIRIAL = 8196.8544 VOLUME = 300345.9702 Density = 1.0210 ------------------------------------------------------------------------------ NSTEP = 1290000 TIME(PS) = 2620.000 TEMP(K) = 302.10 PRESS = -235.2 Etot = -70673.3345 EKtot = 18579.7402 EPtot = -89253.0747 BOND = 593.2028 ANGLE = 1440.3673 DIHED = 2784.3585 1-4 NB = 787.3399 1-4 EEL = 9351.3930 VDWAALS = 10077.3114 EELEC = -116005.3367 EHBOND = 0.0000 RESTRAINT = 1718.2890 EAMBER (non-restraint) = -90971.3638 EKCMT = 7977.2529 VIRIAL = 9498.7370 VOLUME = 299586.6275 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 1300000 TIME(PS) = 2640.000 TEMP(K) = 301.57 PRESS = 103.9 Etot = -71169.1419 EKtot = 18547.4883 EPtot = -89716.6302 BOND = 604.3925 ANGLE = 1423.2394 DIHED = 2761.0636 1-4 NB = 791.6746 1-4 EEL = 9374.1672 VDWAALS = 10339.4980 EELEC = -116728.5022 EHBOND = 0.0000 RESTRAINT = 1717.8368 EAMBER (non-restraint) = -91434.4670 EKCMT = 7929.7421 VIRIAL = 7255.5507 VOLUME = 300474.0814 Density = 1.0206 ------------------------------------------------------------------------------ NSTEP = 1310000 TIME(PS) = 2660.000 TEMP(K) = 300.44 PRESS = -73.6 Etot = -70938.8786 EKtot = 18478.0098 EPtot = -89416.8883 BOND = 618.7921 ANGLE = 1351.5005 DIHED = 2778.8375 1-4 NB = 777.7764 1-4 EEL = 9320.8776 VDWAALS = 10178.0720 EELEC = -116140.1973 EHBOND = 0.0000 RESTRAINT = 1697.4527 EAMBER (non-restraint) = -91114.3411 EKCMT = 7819.3859 VIRIAL = 8296.5132 VOLUME = 300285.5775 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 1320000 TIME(PS) = 2680.000 TEMP(K) = 301.04 PRESS = 80.2 Etot = -71075.3272 EKtot = 18515.0391 EPtot = -89590.3662 BOND = 608.0714 ANGLE = 1405.1234 DIHED = 2772.1528 1-4 NB = 776.1564 1-4 EEL = 9347.1071 VDWAALS = 10192.6555 EELEC = -116385.7247 EHBOND = 0.0000 RESTRAINT = 1694.0919 EAMBER (non-restraint) = -91284.4581 EKCMT = 7940.0869 VIRIAL = 7421.5509 VOLUME = 299421.4359 Density = 1.0242 ------------------------------------------------------------------------------ NSTEP = 1330000 TIME(PS) = 2700.000 TEMP(K) = 300.20 PRESS = 68.3 Etot = -71015.3838 EKtot = 18463.1367 EPtot = -89478.5205 BOND = 629.9744 ANGLE = 1397.2990 DIHED = 2771.6390 1-4 NB = 772.0062 1-4 EEL = 9317.4564 VDWAALS = 10230.7005 EELEC = -116280.9877 EHBOND = 0.0000 RESTRAINT = 1683.3917 EAMBER (non-restraint) = -91161.9123 EKCMT = 7869.5341 VIRIAL = 7427.1077 VOLUME = 299815.1060 Density = 1.0229 ------------------------------------------------------------------------------ NSTEP = 1340000 TIME(PS) = 2720.000 TEMP(K) = 301.97 PRESS = 111.1 Etot = -70949.7003 EKtot = 18572.0664 EPtot = -89521.7667 BOND = 618.3342 ANGLE = 1383.5119 DIHED = 2780.6491 1-4 NB = 780.1766 1-4 EEL = 9341.3361 VDWAALS = 10174.5556 EELEC = -116317.2447 EHBOND = 0.0000 RESTRAINT = 1716.9145 EAMBER (non-restraint) = -91238.6812 EKCMT = 7938.6517 VIRIAL = 7220.2091 VOLUME = 299494.8773 Density = 1.0240 ------------------------------------------------------------------------------ NSTEP = 1350000 TIME(PS) = 2740.000 TEMP(K) = 299.19 PRESS = 108.9 Etot = -70907.0814 EKtot = 18400.6660 EPtot = -89307.7474 BOND = 637.7184 ANGLE = 1369.8535 DIHED = 2770.3255 1-4 NB = 789.5883 1-4 EEL = 9333.3801 VDWAALS = 10347.9008 EELEC = -116295.1345 EHBOND = 0.0000 RESTRAINT = 1738.6206 EAMBER (non-restraint) = -91046.3680 EKCMT = 7821.0719 VIRIAL = 7114.5406 VOLUME = 300398.2232 Density = 1.0209 ------------------------------------------------------------------------------ NSTEP = 1360000 TIME(PS) = 2760.000 TEMP(K) = 300.84 PRESS = -35.5 Etot = -70749.7603 EKtot = 18502.6738 EPtot = -89252.4342 BOND = 630.0972 ANGLE = 1385.4659 DIHED = 2774.3706 1-4 NB = 778.8575 1-4 EEL = 9369.4741 VDWAALS = 10254.8984 EELEC = -116168.6766 EHBOND = 0.0000 RESTRAINT = 1723.0788 EAMBER (non-restraint) = -90975.5129 EKCMT = 7868.6018 VIRIAL = 8099.0662 VOLUME = 300839.6753 Density = 1.0194 ------------------------------------------------------------------------------ NSTEP = 1370000 TIME(PS) = 2780.000 TEMP(K) = 300.21 PRESS = -168.5 Etot = -71048.7751 EKtot = 18463.9941 EPtot = -89512.7692 BOND = 588.3912 ANGLE = 1365.5786 DIHED = 2763.1562 1-4 NB = 779.9648 1-4 EEL = 9366.0251 VDWAALS = 10187.0289 EELEC = -116245.6893 EHBOND = 0.0000 RESTRAINT = 1682.7752 EAMBER (non-restraint) = -91195.5445 EKCMT = 7833.0393 VIRIAL = 8928.2477 VOLUME = 301105.4506 Density = 1.0185 ------------------------------------------------------------------------------ NSTEP = 1380000 TIME(PS) = 2800.000 TEMP(K) = 298.05 PRESS = 62.5 Etot = -71058.6214 EKtot = 18331.0059 EPtot = -89389.6273 BOND = 611.6552 ANGLE = 1380.0544 DIHED = 2777.3497 1-4 NB = 785.0542 1-4 EEL = 9359.6357 VDWAALS = 10136.6294 EELEC = -116141.5332 EHBOND = 0.0000 RESTRAINT = 1701.5274 EAMBER (non-restraint) = -91091.1546 EKCMT = 7781.8271 VIRIAL = 7378.0285 VOLUME = 299386.6397 Density = 1.0243 ------------------------------------------------------------------------------ NSTEP = 1390000 TIME(PS) = 2820.000 TEMP(K) = 301.25 PRESS = -34.2 Etot = -71111.0310 EKtot = 18527.7129 EPtot = -89638.7439 BOND = 604.6760 ANGLE = 1351.0523 DIHED = 2768.4412 1-4 NB = 777.4963 1-4 EEL = 9335.9783 VDWAALS = 10080.5912 EELEC = -116195.8701 EHBOND = 0.0000 RESTRAINT = 1638.8909 EAMBER (non-restraint) = -91277.6348 EKCMT = 8007.0153 VIRIAL = 8227.6462 VOLUME = 299110.6776 Density = 1.0253 ------------------------------------------------------------------------------ NSTEP = 1400000 TIME(PS) = 2840.000 TEMP(K) = 300.01 PRESS = 37.0 Etot = -71018.8546 EKtot = 18451.3516 EPtot = -89470.2062 BOND = 639.6233 ANGLE = 1405.3962 DIHED = 2767.5790 1-4 NB = 788.5991 1-4 EEL = 9333.0205 VDWAALS = 10115.6613 EELEC = -116224.6479 EHBOND = 0.0000 RESTRAINT = 1704.5624 EAMBER (non-restraint) = -91174.7685 EKCMT = 7888.3563 VIRIAL = 7649.1182 VOLUME = 299594.1980 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 1410000 TIME(PS) = 2860.000 TEMP(K) = 299.30 PRESS = 129.0 Etot = -71043.2885 EKtot = 18407.8555 EPtot = -89451.1440 BOND = 617.0697 ANGLE = 1419.4493 DIHED = 2789.7482 1-4 NB = 783.4874 1-4 EEL = 9290.1734 VDWAALS = 10393.8614 EELEC = -116480.5310 EHBOND = 0.0000 RESTRAINT = 1735.5976 EAMBER (non-restraint) = -91186.7415 EKCMT = 7902.4099 VIRIAL = 7065.8637 VOLUME = 300370.6770 Density = 1.0210 ------------------------------------------------------------------------------ NSTEP = 1420000 TIME(PS) = 2880.000 TEMP(K) = 301.92 PRESS = -63.7 Etot = -71070.5130 EKtot = 18569.1406 EPtot = -89639.6536 BOND = 618.8133 ANGLE = 1370.3764 DIHED = 2777.2992 1-4 NB = 786.4063 1-4 EEL = 9329.0041 VDWAALS = 10219.9699 EELEC = -116482.6894 EHBOND = 0.0000 RESTRAINT = 1741.1666 EAMBER (non-restraint) = -91380.8202 EKCMT = 7969.5850 VIRIAL = 8382.3929 VOLUME = 299968.7197 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 1430000 TIME(PS) = 2900.000 TEMP(K) = 299.28 PRESS = 25.1 Etot = -71149.5749 EKtot = 18406.6367 EPtot = -89556.2116 BOND = 618.2086 ANGLE = 1364.9164 DIHED = 2783.9084 1-4 NB = 780.9799 1-4 EEL = 9357.4012 VDWAALS = 10117.2377 EELEC = -116284.9561 EHBOND = 0.0000 RESTRAINT = 1706.0923 EAMBER (non-restraint) = -91262.3039 EKCMT = 7872.7744 VIRIAL = 7709.8719 VOLUME = 300880.3370 Density = 1.0192 ------------------------------------------------------------------------------ NSTEP = 1440000 TIME(PS) = 2920.000 TEMP(K) = 300.14 PRESS = -168.0 Etot = -71127.7481 EKtot = 18459.6191 EPtot = -89587.3673 BOND = 638.0751 ANGLE = 1391.5731 DIHED = 2757.7741 1-4 NB = 781.9589 1-4 EEL = 9326.9890 VDWAALS = 10265.0625 EELEC = -116462.5433 EHBOND = 0.0000 RESTRAINT = 1713.7432 EAMBER (non-restraint) = -91301.1104 EKCMT = 7839.3311 VIRIAL = 8927.9917 VOLUME = 300151.9961 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 1450000 TIME(PS) = 2940.000 TEMP(K) = 301.46 PRESS = 97.1 Etot = -70721.2836 EKtot = 18540.7832 EPtot = -89262.0668 BOND = 626.8147 ANGLE = 1393.7886 DIHED = 2757.9856 1-4 NB = 779.3487 1-4 EEL = 9366.5981 VDWAALS = 10247.1696 EELEC = -116158.4689 EHBOND = 0.0000 RESTRAINT = 1724.6967 EAMBER (non-restraint) = -90986.7636 EKCMT = 7933.2648 VIRIAL = 7304.6505 VOLUME = 299958.9695 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 1460000 TIME(PS) = 2960.000 TEMP(K) = 300.60 PRESS = 103.0 Etot = -71037.7334 EKtot = 18487.9258 EPtot = -89525.6592 BOND = 603.6182 ANGLE = 1397.1452 DIHED = 2779.2096 1-4 NB = 779.6868 1-4 EEL = 9353.5022 VDWAALS = 10393.0024 EELEC = -116578.5043 EHBOND = 0.0000 RESTRAINT = 1746.6807 EAMBER (non-restraint) = -91272.3399 EKCMT = 7895.2381 VIRIAL = 7230.0714 VOLUME = 299238.1056 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 1470000 TIME(PS) = 2980.000 TEMP(K) = 299.92 PRESS = 173.1 Etot = -70997.5833 EKtot = 18445.9961 EPtot = -89443.5794 BOND = 601.0211 ANGLE = 1366.7096 DIHED = 2767.1665 1-4 NB = 780.3937 1-4 EEL = 9346.0146 VDWAALS = 10307.5715 EELEC = -116353.7427 EHBOND = 0.0000 RESTRAINT = 1741.2864 EAMBER (non-restraint) = -91184.8658 EKCMT = 7822.8134 VIRIAL = 6704.4941 VOLUME = 299253.0223 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 1480000 TIME(PS) = 3000.000 TEMP(K) = 300.53 PRESS = -20.2 Etot = -70660.9429 EKtot = 18483.4180 EPtot = -89144.3609 BOND = 594.0779 ANGLE = 1370.6016 DIHED = 2759.3749 1-4 NB = 775.7838 1-4 EEL = 9351.8841 VDWAALS = 10017.8541 EELEC = -115716.2080 EHBOND = 0.0000 RESTRAINT = 1702.2706 EAMBER (non-restraint) = -90846.6315 EKCMT = 7939.4651 VIRIAL = 8070.3763 VOLUME = 300404.5186 Density = 1.0209 ------------------------------------------------------------------------------ NSTEP = 1490000 TIME(PS) = 3020.000 TEMP(K) = 302.37 PRESS = -127.5 Etot = -71129.3277 EKtot = 18596.3809 EPtot = -89725.7086 BOND = 598.2679 ANGLE = 1388.0264 DIHED = 2783.7327 1-4 NB = 783.0311 1-4 EEL = 9358.3454 VDWAALS = 10236.0726 EELEC = -116627.1311 EHBOND = 0.0000 RESTRAINT = 1753.9464 EAMBER (non-restraint) = -91479.6550 EKCMT = 7814.9455 VIRIAL = 8638.4595 VOLUME = 299093.2656 Density = 1.0253 ------------------------------------------------------------------------------ NSTEP = 1500000 TIME(PS) = 3040.000 TEMP(K) = 301.29 PRESS = -44.7 Etot = -71237.1020 EKtot = 18530.2461 EPtot = -89767.3481 BOND = 629.9228 ANGLE = 1382.4368 DIHED = 2763.7073 1-4 NB = 779.9433 1-4 EEL = 9335.7809 VDWAALS = 10348.6049 EELEC = -116703.9190 EHBOND = 0.0000 RESTRAINT = 1696.1750 EAMBER (non-restraint) = -91463.5230 EKCMT = 7948.7727 VIRIAL = 8237.2037 VOLUME = 298898.0950 Density = 1.0260 ------------------------------------------------------------------------------ NSTEP = 1510000 TIME(PS) = 3060.000 TEMP(K) = 300.32 PRESS = 77.5 Etot = -70897.6398 EKtot = 18470.2754 EPtot = -89367.9152 BOND = 582.0981 ANGLE = 1389.6807 DIHED = 2782.9904 1-4 NB = 782.5173 1-4 EEL = 9370.4825 VDWAALS = 10376.5709 EELEC = -116317.2038 EHBOND = 0.0000 RESTRAINT = 1664.9487 EAMBER (non-restraint) = -91032.8638 EKCMT = 7833.7416 VIRIAL = 7330.3620 VOLUME = 300804.4132 Density = 1.0195 ------------------------------------------------------------------------------ NSTEP = 1520000 TIME(PS) = 3080.000 TEMP(K) = 298.76 PRESS = 54.5 Etot = -71108.1554 EKtot = 18374.3535 EPtot = -89482.5089 BOND = 633.7195 ANGLE = 1391.2633 DIHED = 2769.4963 1-4 NB = 781.5640 1-4 EEL = 9329.3178 VDWAALS = 10252.2351 EELEC = -116353.6173 EHBOND = 0.0000 RESTRAINT = 1713.5123 EAMBER (non-restraint) = -91196.0212 EKCMT = 7905.3117 VIRIAL = 7552.4433 VOLUME = 299654.0938 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 1530000 TIME(PS) = 3100.000 TEMP(K) = 299.64 PRESS = -73.7 Etot = -71095.3743 EKtot = 18428.7363 EPtot = -89524.1107 BOND = 572.1111 ANGLE = 1424.9144 DIHED = 2773.6399 1-4 NB = 779.6300 1-4 EEL = 9366.0123 VDWAALS = 10126.5137 EELEC = -116238.9060 EHBOND = 0.0000 RESTRAINT = 1671.9739 EAMBER (non-restraint) = -91196.0845 EKCMT = 7859.4287 VIRIAL = 8336.4051 VOLUME = 299606.2298 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 1540000 TIME(PS) = 3120.000 TEMP(K) = 298.01 PRESS = 118.0 Etot = -71366.1835 EKtot = 18328.5605 EPtot = -89694.7441 BOND = 614.9402 ANGLE = 1370.0531 DIHED = 2759.3638 1-4 NB = 772.8812 1-4 EEL = 9372.9212 VDWAALS = 10301.1134 EELEC = -116569.1138 EHBOND = 0.0000 RESTRAINT = 1683.0968 EAMBER (non-restraint) = -91377.8409 EKCMT = 7866.2741 VIRIAL = 7102.0649 VOLUME = 300045.1950 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 1550000 TIME(PS) = 3140.000 TEMP(K) = 300.48 PRESS = -6.6 Etot = -70890.4289 EKtot = 18480.5469 EPtot = -89370.9758 BOND = 611.0441 ANGLE = 1390.7227 DIHED = 2762.6950 1-4 NB = 784.6156 1-4 EEL = 9364.2406 VDWAALS = 10117.7348 EELEC = -116159.8325 EHBOND = 0.0000 RESTRAINT = 1757.8038 EAMBER (non-restraint) = -91128.7796 EKCMT = 7952.9948 VIRIAL = 7995.6144 VOLUME = 300017.4982 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 1560000 TIME(PS) = 3160.000 TEMP(K) = 297.52 PRESS = 72.3 Etot = -71257.5857 EKtot = 18297.9668 EPtot = -89555.5525 BOND = 648.1989 ANGLE = 1397.6536 DIHED = 2780.1111 1-4 NB = 782.1373 1-4 EEL = 9359.3339 VDWAALS = 10271.1955 EELEC = -116524.4823 EHBOND = 0.0000 RESTRAINT = 1730.2995 EAMBER (non-restraint) = -91285.8519 EKCMT = 7797.5420 VIRIAL = 7330.7486 VOLUME = 299185.6088 Density = 1.0250 ------------------------------------------------------------------------------ NSTEP = 1570000 TIME(PS) = 3180.000 TEMP(K) = 298.57 PRESS = -22.2 Etot = -70894.4838 EKtot = 18363.1289 EPtot = -89257.6127 BOND = 630.9311 ANGLE = 1398.9101 DIHED = 2755.0047 1-4 NB = 781.3922 1-4 EEL = 9303.6491 VDWAALS = 9973.4290 EELEC = -115811.5929 EHBOND = 0.0000 RESTRAINT = 1710.6640 EAMBER (non-restraint) = -90968.2767 EKCMT = 7859.5533 VIRIAL = 8003.0462 VOLUME = 299498.0725 Density = 1.0239 ------------------------------------------------------------------------------ NSTEP = 1580000 TIME(PS) = 3200.000 TEMP(K) = 298.76 PRESS = -121.7 Etot = -71045.0394 EKtot = 18374.6602 EPtot = -89419.6996 BOND = 632.1335 ANGLE = 1352.7946 DIHED = 2768.0991 1-4 NB = 788.8993 1-4 EEL = 9356.9373 VDWAALS = 10131.2758 EELEC = -116182.8503 EHBOND = 0.0000 RESTRAINT = 1733.0111 EAMBER (non-restraint) = -91152.7107 EKCMT = 7764.3727 VIRIAL = 8551.4412 VOLUME = 299569.4028 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 1590000 TIME(PS) = 3220.000 TEMP(K) = 304.14 PRESS = -172.4 Etot = -70868.1040 EKtot = 18705.6387 EPtot = -89573.7426 BOND = 629.0068 ANGLE = 1376.6035 DIHED = 2775.9697 1-4 NB = 777.7384 1-4 EEL = 9374.4167 VDWAALS = 9977.0874 EELEC = -116206.3861 EHBOND = 0.0000 RESTRAINT = 1721.8211 EAMBER (non-restraint) = -91295.5637 EKCMT = 8015.1781 VIRIAL = 9129.4867 VOLUME = 299273.2962 Density = 1.0247 ------------------------------------------------------------------------------ NSTEP = 1600000 TIME(PS) = 3240.000 TEMP(K) = 299.22 PRESS = -110.2 Etot = -71004.8680 EKtot = 18402.9102 EPtot = -89407.7781 BOND = 628.8830 ANGLE = 1421.5744 DIHED = 2766.7614 1-4 NB = 779.1183 1-4 EEL = 9317.6288 VDWAALS = 10074.2424 EELEC = -116131.7009 EHBOND = 0.0000 RESTRAINT = 1735.7144 EAMBER (non-restraint) = -91143.4925 EKCMT = 7983.9305 VIRIAL = 8697.9744 VOLUME = 300094.1789 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 1610000 TIME(PS) = 3260.000 TEMP(K) = 298.23 PRESS = 53.3 Etot = -71056.8636 EKtot = 18342.0840 EPtot = -89398.9476 BOND = 592.6175 ANGLE = 1412.7533 DIHED = 2778.0431 1-4 NB = 787.6775 1-4 EEL = 9330.1254 VDWAALS = 10264.9963 EELEC = -116336.3411 EHBOND = 0.0000 RESTRAINT = 1771.1805 EAMBER (non-restraint) = -91170.1281 EKCMT = 7886.9817 VIRIAL = 7542.6138 VOLUME = 299147.2284 Density = 1.0251 ------------------------------------------------------------------------------ NSTEP = 1620000 TIME(PS) = 3280.000 TEMP(K) = 299.64 PRESS = 196.6 Etot = -71200.3869 EKtot = 18428.8086 EPtot = -89629.1955 BOND = 607.0087 ANGLE = 1363.4995 DIHED = 2782.5365 1-4 NB = 778.5855 1-4 EEL = 9315.9720 VDWAALS = 10260.9122 EELEC = -116450.0530 EHBOND = 0.0000 RESTRAINT = 1712.3432 EAMBER (non-restraint) = -91341.5386 EKCMT = 7799.7096 VIRIAL = 6525.7799 VOLUME = 300050.1100 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 1630000 TIME(PS) = 3300.000 TEMP(K) = 302.62 PRESS = 96.3 Etot = -70878.4600 EKtot = 18612.1113 EPtot = -89490.5714 BOND = 600.4790 ANGLE = 1391.2094 DIHED = 2779.5232 1-4 NB = 780.4202 1-4 EEL = 9316.3470 VDWAALS = 10259.8176 EELEC = -116319.5638 EHBOND = 0.0000 RESTRAINT = 1701.1960 EAMBER (non-restraint) = -91191.7673 EKCMT = 7914.1144 VIRIAL = 7290.6797 VOLUME = 299974.0264 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 1640000 TIME(PS) = 3320.000 TEMP(K) = 302.10 PRESS = -156.5 Etot = -70988.7214 EKtot = 18580.0605 EPtot = -89568.7820 BOND = 626.0006 ANGLE = 1353.9988 DIHED = 2769.1779 1-4 NB = 782.8295 1-4 EEL = 9354.7870 VDWAALS = 10114.0717 EELEC = -116288.2305 EHBOND = 0.0000 RESTRAINT = 1718.5831 EAMBER (non-restraint) = -91287.3651 EKCMT = 7897.2807 VIRIAL = 8910.4486 VOLUME = 299773.7833 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 1650000 TIME(PS) = 3340.000 TEMP(K) = 300.15 PRESS = 201.3 Etot = -71286.2579 EKtot = 18460.0059 EPtot = -89746.2637 BOND = 599.1746 ANGLE = 1387.4197 DIHED = 2775.2006 1-4 NB = 768.7248 1-4 EEL = 9330.5411 VDWAALS = 10446.1686 EELEC = -116765.2444 EHBOND = 0.0000 RESTRAINT = 1711.7514 EAMBER (non-restraint) = -91458.0151 EKCMT = 7910.2534 VIRIAL = 6607.4077 VOLUME = 299725.2017 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 1660000 TIME(PS) = 3360.000 TEMP(K) = 300.20 PRESS = 33.0 Etot = -71107.1480 EKtot = 18463.0195 EPtot = -89570.1675 BOND = 612.0496 ANGLE = 1370.8792 DIHED = 2772.8579 1-4 NB = 774.3409 1-4 EEL = 9293.2374 VDWAALS = 10263.8210 EELEC = -116353.8516 EHBOND = 0.0000 RESTRAINT = 1696.4980 EAMBER (non-restraint) = -91266.6655 EKCMT = 7872.8892 VIRIAL = 7658.7396 VOLUME = 300370.7077 Density = 1.0210 ------------------------------------------------------------------------------ NSTEP = 1670000 TIME(PS) = 3380.000 TEMP(K) = 299.88 PRESS = -66.7 Etot = -70864.1272 EKtot = 18443.5430 EPtot = -89307.6702 BOND = 595.2377 ANGLE = 1409.5061 DIHED = 2779.5741 1-4 NB = 785.5755 1-4 EEL = 9337.9564 VDWAALS = 10190.4292 EELEC = -116104.5344 EHBOND = 0.0000 RESTRAINT = 1698.5852 EAMBER (non-restraint) = -91006.2554 EKCMT = 7873.1980 VIRIAL = 8305.2229 VOLUME = 300046.6748 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 1680000 TIME(PS) = 3400.000 TEMP(K) = 298.11 PRESS = 10.4 Etot = -71034.0477 EKtot = 18334.6660 EPtot = -89368.7137 BOND = 643.5066 ANGLE = 1379.4621 DIHED = 2778.4454 1-4 NB = 778.4482 1-4 EEL = 9342.8075 VDWAALS = 10080.3594 EELEC = -116074.1666 EHBOND = 0.0000 RESTRAINT = 1702.4236 EAMBER (non-restraint) = -91071.1374 EKCMT = 7845.1614 VIRIAL = 7777.6751 VOLUME = 300507.8009 Density = 1.0205 ------------------------------------------------------------------------------ NSTEP = 1690000 TIME(PS) = 3420.000 TEMP(K) = 299.70 PRESS = 164.1 Etot = -70870.6517 EKtot = 18432.4141 EPtot = -89303.0658 BOND = 619.9296 ANGLE = 1380.1213 DIHED = 2762.4329 1-4 NB = 770.1208 1-4 EEL = 9345.5542 VDWAALS = 10253.1322 EELEC = -116198.6089 EHBOND = 0.0000 RESTRAINT = 1764.2522 EAMBER (non-restraint) = -91067.3180 EKCMT = 7925.8523 VIRIAL = 6861.0947 VOLUME = 300583.7639 Density = 1.0202 ------------------------------------------------------------------------------ NSTEP = 1700000 TIME(PS) = 3440.000 TEMP(K) = 298.57 PRESS = -0.2 Etot = -70837.7138 EKtot = 18362.5605 EPtot = -89200.2743 BOND = 610.5064 ANGLE = 1407.0210 DIHED = 2771.0563 1-4 NB = 781.1352 1-4 EEL = 9361.8436 VDWAALS = 10274.6277 EELEC = -116122.6622 EHBOND = 0.0000 RESTRAINT = 1716.1977 EAMBER (non-restraint) = -90916.4720 EKCMT = 7859.5927 VIRIAL = 7860.8671 VOLUME = 300284.8900 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 1710000 TIME(PS) = 3460.000 TEMP(K) = 302.94 PRESS = 185.2 Etot = -70874.3011 EKtot = 18631.6152 EPtot = -89505.9164 BOND = 605.1005 ANGLE = 1372.4954 DIHED = 2771.4278 1-4 NB = 778.5960 1-4 EEL = 9358.7724 VDWAALS = 10416.9844 EELEC = -116514.6581 EHBOND = 0.0000 RESTRAINT = 1705.3652 EAMBER (non-restraint) = -91211.2816 EKCMT = 7965.0786 VIRIAL = 6764.4183 VOLUME = 300322.5165 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 1720000 TIME(PS) = 3480.000 TEMP(K) = 298.98 PRESS = -69.1 Etot = -71125.7606 EKtot = 18387.7891 EPtot = -89513.5497 BOND = 632.1133 ANGLE = 1393.4107 DIHED = 2776.4759 1-4 NB = 775.5308 1-4 EEL = 9321.5892 VDWAALS = 10234.1113 EELEC = -116332.6142 EHBOND = 0.0000 RESTRAINT = 1685.8332 EAMBER (non-restraint) = -91199.3829 EKCMT = 7831.5196 VIRIAL = 8277.9851 VOLUME = 299362.8109 Density = 1.0244 ------------------------------------------------------------------------------ NSTEP = 1730000 TIME(PS) = 3500.000 TEMP(K) = 301.58 PRESS = 142.3 Etot = -71066.0262 EKtot = 18547.9180 EPtot = -89613.9442 BOND = 583.1577 ANGLE = 1447.5506 DIHED = 2743.9722 1-4 NB = 780.5759 1-4 EEL = 9347.9620 VDWAALS = 10331.8947 EELEC = -116525.1086 EHBOND = 0.0000 RESTRAINT = 1676.0514 EAMBER (non-restraint) = -91289.9956 EKCMT = 7971.4193 VIRIAL = 7049.4096 VOLUME = 299995.5220 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 1740000 TIME(PS) = 3520.000 TEMP(K) = 301.16 PRESS = -53.9 Etot = -71449.4319 EKtot = 18522.0898 EPtot = -89971.5217 BOND = 591.3822 ANGLE = 1384.9653 DIHED = 2773.4737 1-4 NB = 775.7655 1-4 EEL = 9320.5723 VDWAALS = 10318.7129 EELEC = -116840.7952 EHBOND = 0.0000 RESTRAINT = 1704.4015 EAMBER (non-restraint) = -91675.9232 EKCMT = 7919.3732 VIRIAL = 8268.1953 VOLUME = 299583.6216 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 1750000 TIME(PS) = 3540.000 TEMP(K) = 301.18 PRESS = -88.9 Etot = -70995.5874 EKtot = 18523.6074 EPtot = -89519.1948 BOND = 641.4937 ANGLE = 1378.8879 DIHED = 2769.5387 1-4 NB = 788.4981 1-4 EEL = 9345.1899 VDWAALS = 9895.5469 EELEC = -116032.3813 EHBOND = 0.0000 RESTRAINT = 1694.0312 EAMBER (non-restraint) = -91213.2260 EKCMT = 7832.3766 VIRIAL = 8405.9586 VOLUME = 298969.2718 Density = 1.0258 ------------------------------------------------------------------------------ NSTEP = 1760000 TIME(PS) = 3560.000 TEMP(K) = 299.61 PRESS = 246.0 Etot = -71174.8370 EKtot = 18426.6016 EPtot = -89601.4385 BOND = 602.0513 ANGLE = 1393.6929 DIHED = 2780.3164 1-4 NB = 776.6025 1-4 EEL = 9337.6649 VDWAALS = 10281.2605 EELEC = -116460.9080 EHBOND = 0.0000 RESTRAINT = 1687.8809 EAMBER (non-restraint) = -91289.3194 EKCMT = 7852.9730 VIRIAL = 6261.4240 VOLUME = 299675.7868 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 1770000 TIME(PS) = 3580.000 TEMP(K) = 298.94 PRESS = -153.9 Etot = -71108.7464 EKtot = 18385.7070 EPtot = -89494.4535 BOND = 622.1343 ANGLE = 1366.5314 DIHED = 2775.8750 1-4 NB = 777.8647 1-4 EEL = 9321.3211 VDWAALS = 10309.6993 EELEC = -116390.8644 EHBOND = 0.0000 RESTRAINT = 1722.9851 EAMBER (non-restraint) = -91217.4385 EKCMT = 7823.4659 VIRIAL = 8821.9346 VOLUME = 300481.5844 Density = 1.0206 ------------------------------------------------------------------------------ NSTEP = 1780000 TIME(PS) = 3600.000 TEMP(K) = 299.77 PRESS = -43.9 Etot = -70751.8517 EKtot = 18436.6641 EPtot = -89188.5157 BOND = 626.5509 ANGLE = 1394.4714 DIHED = 2780.3435 1-4 NB = 787.2455 1-4 EEL = 9354.3467 VDWAALS = 10216.7677 EELEC = -116096.3293 EHBOND = 0.0000 RESTRAINT = 1748.0879 EAMBER (non-restraint) = -90936.6036 EKCMT = 7951.2100 VIRIAL = 8236.1778 VOLUME = 300603.4771 Density = 1.0202 ------------------------------------------------------------------------------ NSTEP = 1790000 TIME(PS) = 3620.000 TEMP(K) = 299.96 PRESS = -158.0 Etot = -71042.2145 EKtot = 18448.5391 EPtot = -89490.7536 BOND = 629.7462 ANGLE = 1404.4223 DIHED = 2764.4901 1-4 NB = 784.4224 1-4 EEL = 9340.2327 VDWAALS = 10107.1709 EELEC = -116207.9664 EHBOND = 0.0000 RESTRAINT = 1686.7282 EAMBER (non-restraint) = -91177.4818 EKCMT = 7860.0340 VIRIAL = 8884.8019 VOLUME = 300343.5979 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 1800000 TIME(PS) = 3640.000 TEMP(K) = 301.25 PRESS = -113.2 Etot = -71061.6740 EKtot = 18527.8477 EPtot = -89589.5217 BOND = 645.9826 ANGLE = 1426.0260 DIHED = 2764.7356 1-4 NB = 776.6212 1-4 EEL = 9335.3298 VDWAALS = 10184.3528 EELEC = -116444.1832 EHBOND = 0.0000 RESTRAINT = 1721.6135 EAMBER (non-restraint) = -91311.1351 EKCMT = 8009.9266 VIRIAL = 8742.1242 VOLUME = 299524.6363 Density = 1.0238 ------------------------------------------------------------------------------ NSTEP = 1810000 TIME(PS) = 3660.000 TEMP(K) = 299.46 PRESS = 14.0 Etot = -70944.0721 EKtot = 18417.5410 EPtot = -89361.6131 BOND = 625.1921 ANGLE = 1398.1214 DIHED = 2754.8020 1-4 NB = 785.5758 1-4 EEL = 9325.5087 VDWAALS = 10182.6388 EELEC = -116105.4304 EHBOND = 0.0000 RESTRAINT = 1671.9784 EAMBER (non-restraint) = -91033.5916 EKCMT = 7851.7116 VIRIAL = 7760.7650 VOLUME = 299951.9035 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 1820000 TIME(PS) = 3680.000 TEMP(K) = 299.46 PRESS = 54.3 Etot = -71110.1910 EKtot = 18417.4355 EPtot = -89527.6265 BOND = 588.4188 ANGLE = 1374.0083 DIHED = 2775.0686 1-4 NB = 785.5316 1-4 EEL = 9342.2046 VDWAALS = 10136.2862 EELEC = -116227.0461 EHBOND = 0.0000 RESTRAINT = 1697.9015 EAMBER (non-restraint) = -91225.5280 EKCMT = 7871.5403 VIRIAL = 7519.8066 VOLUME = 300151.4202 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 1830000 TIME(PS) = 3700.000 TEMP(K) = 298.61 PRESS = -84.3 Etot = -71146.4831 EKtot = 18365.0176 EPtot = -89511.5006 BOND = 647.0424 ANGLE = 1377.5111 DIHED = 2779.7083 1-4 NB = 786.8677 1-4 EEL = 9334.2008 VDWAALS = 10216.5200 EELEC = -116392.3064 EHBOND = 0.0000 RESTRAINT = 1738.9554 EAMBER (non-restraint) = -91250.4561 EKCMT = 7861.4019 VIRIAL = 8406.7462 VOLUME = 299564.4655 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 1840000 TIME(PS) = 3720.000 TEMP(K) = 299.36 PRESS = -164.5 Etot = -71251.1880 EKtot = 18411.4590 EPtot = -89662.6470 BOND = 592.3137 ANGLE = 1405.7773 DIHED = 2779.7623 1-4 NB = 788.7458 1-4 EEL = 9356.1090 VDWAALS = 10227.1927 EELEC = -116516.0724 EHBOND = 0.0000 RESTRAINT = 1703.5246 EAMBER (non-restraint) = -91366.1716 EKCMT = 7968.8678 VIRIAL = 9032.3974 VOLUME = 299472.5945 Density = 1.0240 ------------------------------------------------------------------------------ NSTEP = 1850000 TIME(PS) = 3740.000 TEMP(K) = 300.20 PRESS = 112.5 Etot = -71161.7008 EKtot = 18462.9023 EPtot = -89624.6031 BOND = 620.3802 ANGLE = 1393.4193 DIHED = 2763.9942 1-4 NB = 774.5785 1-4 EEL = 9321.4793 VDWAALS = 10419.7697 EELEC = -116617.6986 EHBOND = 0.0000 RESTRAINT = 1699.4744 EAMBER (non-restraint) = -91324.0775 EKCMT = 7804.9719 VIRIAL = 7076.2615 VOLUME = 299907.9364 Density = 1.0225 ------------------------------------------------------------------------------ NSTEP = 1860000 TIME(PS) = 3760.000 TEMP(K) = 300.35 PRESS = -61.3 Etot = -70976.6829 EKtot = 18472.5312 EPtot = -89449.2142 BOND = 600.6976 ANGLE = 1384.0362 DIHED = 2783.0783 1-4 NB = 785.3869 1-4 EEL = 9303.6367 VDWAALS = 10195.2092 EELEC = -116215.4209 EHBOND = 0.0000 RESTRAINT = 1714.1619 EAMBER (non-restraint) = -91163.3761 EKCMT = 7973.0941 VIRIAL = 8371.3421 VOLUME = 300938.5644 Density = 1.0190 ------------------------------------------------------------------------------ NSTEP = 1870000 TIME(PS) = 3780.000 TEMP(K) = 300.98 PRESS = 10.7 Etot = -70913.8091 EKtot = 18511.0234 EPtot = -89424.8325 BOND = 624.3136 ANGLE = 1404.7469 DIHED = 2770.7414 1-4 NB = 788.3652 1-4 EEL = 9351.1939 VDWAALS = 10240.6190 EELEC = -116371.3624 EHBOND = 0.0000 RESTRAINT = 1766.5500 EAMBER (non-restraint) = -91191.3825 EKCMT = 7930.2140 VIRIAL = 7860.6522 VOLUME = 300046.9635 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 1880000 TIME(PS) = 3800.000 TEMP(K) = 299.26 PRESS = -101.6 Etot = -71038.3859 EKtot = 18405.4902 EPtot = -89443.8761 BOND = 591.6761 ANGLE = 1361.5741 DIHED = 2775.4661 1-4 NB = 780.7933 1-4 EEL = 9339.9230 VDWAALS = 10136.5287 EELEC = -116164.0948 EHBOND = 0.0000 RESTRAINT = 1734.2574 EAMBER (non-restraint) = -91178.1336 EKCMT = 7806.1607 VIRIAL = 8464.0659 VOLUME = 299940.7570 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 1890000 TIME(PS) = 3820.000 TEMP(K) = 299.11 PRESS = 185.7 Etot = -71086.7765 EKtot = 18396.1484 EPtot = -89482.9250 BOND = 604.6005 ANGLE = 1376.8636 DIHED = 2764.9012 1-4 NB = 777.9991 1-4 EEL = 9368.5206 VDWAALS = 10263.1673 EELEC = -116321.8021 EHBOND = 0.0000 RESTRAINT = 1682.8248 EAMBER (non-restraint) = -91165.7498 EKCMT = 7914.7477 VIRIAL = 6709.4838 VOLUME = 300536.6607 Density = 1.0204 ------------------------------------------------------------------------------ NSTEP = 1900000 TIME(PS) = 3840.000 TEMP(K) = 300.09 PRESS = 208.0 Etot = -70987.7979 EKtot = 18456.2246 EPtot = -89444.0226 BOND = 589.4775 ANGLE = 1402.1197 DIHED = 2774.0988 1-4 NB = 784.3524 1-4 EEL = 9356.7238 VDWAALS = 10239.6416 EELEC = -116302.5126 EHBOND = 0.0000 RESTRAINT = 1712.0762 EAMBER (non-restraint) = -91156.0988 EKCMT = 7884.6163 VIRIAL = 6538.2134 VOLUME = 299867.1304 Density = 1.0227 ------------------------------------------------------------------------------ NSTEP = 1910000 TIME(PS) = 3860.000 TEMP(K) = 302.22 PRESS = 122.0 Etot = -71349.9864 EKtot = 18587.5410 EPtot = -89937.5274 BOND = 595.7794 ANGLE = 1372.3692 DIHED = 2768.0695 1-4 NB = 776.1574 1-4 EEL = 9346.1883 VDWAALS = 10333.1135 EELEC = -116771.4943 EHBOND = 0.0000 RESTRAINT = 1642.2897 EAMBER (non-restraint) = -91579.8171 EKCMT = 7954.2566 VIRIAL = 7166.5403 VOLUME = 298931.3909 Density = 1.0259 ------------------------------------------------------------------------------ NSTEP = 1920000 TIME(PS) = 3880.000 TEMP(K) = 298.60 PRESS = 108.8 Etot = -71270.6022 EKtot = 18364.6836 EPtot = -89635.2858 BOND = 598.2085 ANGLE = 1393.9685 DIHED = 2766.1800 1-4 NB = 791.3144 1-4 EEL = 9339.9966 VDWAALS = 10388.0577 EELEC = -116622.2167 EHBOND = 0.0000 RESTRAINT = 1709.2051 EAMBER (non-restraint) = -91344.4910 EKCMT = 7833.0029 VIRIAL = 7129.3835 VOLUME = 299619.3508 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 1930000 TIME(PS) = 3900.000 TEMP(K) = 301.14 PRESS = 110.1 Etot = -71191.4498 EKtot = 18520.7305 EPtot = -89712.1803 BOND = 612.6356 ANGLE = 1419.9008 DIHED = 2769.1682 1-4 NB = 781.0391 1-4 EEL = 9352.8341 VDWAALS = 10399.1074 EELEC = -116727.1055 EHBOND = 0.0000 RESTRAINT = 1680.2400 EAMBER (non-restraint) = -91392.4203 EKCMT = 7879.4212 VIRIAL = 7165.3018 VOLUME = 300348.2085 Density = 1.0210 ------------------------------------------------------------------------------ NSTEP = 1940000 TIME(PS) = 3920.000 TEMP(K) = 299.81 PRESS = 47.4 Etot = -71142.0815 EKtot = 18438.8086 EPtot = -89580.8901 BOND = 621.8033 ANGLE = 1434.9323 DIHED = 2785.9847 1-4 NB = 784.9447 1-4 EEL = 9347.9006 VDWAALS = 10273.6283 EELEC = -116543.3157 EHBOND = 0.0000 RESTRAINT = 1713.2316 EAMBER (non-restraint) = -91294.1218 EKCMT = 7892.5875 VIRIAL = 7585.5200 VOLUME = 299935.4748 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 1950000 TIME(PS) = 3940.000 TEMP(K) = 298.70 PRESS = 257.0 Etot = -71411.7316 EKtot = 18370.9336 EPtot = -89782.6652 BOND = 580.5856 ANGLE = 1388.9101 DIHED = 2758.5796 1-4 NB = 788.4927 1-4 EEL = 9356.3991 VDWAALS = 10535.7060 EELEC = -116893.0431 EHBOND = 0.0000 RESTRAINT = 1701.7048 EAMBER (non-restraint) = -91484.3700 EKCMT = 7830.5662 VIRIAL = 6164.1961 VOLUME = 300339.7971 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 1960000 TIME(PS) = 3960.000 TEMP(K) = 299.29 PRESS = 36.3 Etot = -70937.0667 EKtot = 18407.1406 EPtot = -89344.2074 BOND = 651.0784 ANGLE = 1385.5384 DIHED = 2777.7922 1-4 NB = 782.5956 1-4 EEL = 9306.8069 VDWAALS = 10229.1630 EELEC = -116215.1614 EHBOND = 0.0000 RESTRAINT = 1737.9796 EAMBER (non-restraint) = -91082.1869 EKCMT = 7898.6337 VIRIAL = 7663.1312 VOLUME = 300223.4059 Density = 1.0215 ------------------------------------------------------------------------------ NSTEP = 1970000 TIME(PS) = 3980.000 TEMP(K) = 300.49 PRESS = -139.0 Etot = -71022.9327 EKtot = 18481.1270 EPtot = -89504.0597 BOND = 650.3821 ANGLE = 1377.6042 DIHED = 2775.2993 1-4 NB = 781.2279 1-4 EEL = 9311.9073 VDWAALS = 10293.8835 EELEC = -116390.1841 EHBOND = 0.0000 RESTRAINT = 1695.8202 EAMBER (non-restraint) = -91199.8798 EKCMT = 7829.0437 VIRIAL = 8730.2004 VOLUME = 300206.5611 Density = 1.0215 ------------------------------------------------------------------------------ NSTEP = 1980000 TIME(PS) = 4000.000 TEMP(K) = 297.28 PRESS = -38.9 Etot = -71320.3703 EKtot = 18283.3223 EPtot = -89603.6926 BOND = 623.4354 ANGLE = 1358.2686 DIHED = 2779.6057 1-4 NB = 780.9286 1-4 EEL = 9319.3387 VDWAALS = 10350.0517 EELEC = -116494.7590 EHBOND = 0.0000 RESTRAINT = 1679.4375 EAMBER (non-restraint) = -91283.1301 EKCMT = 7796.9907 VIRIAL = 8048.3744 VOLUME = 299246.4665 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 1990000 TIME(PS) = 4020.000 TEMP(K) = 299.72 PRESS = -137.1 Etot = -71173.6723 EKtot = 18433.3496 EPtot = -89607.0219 BOND = 621.0738 ANGLE = 1380.0245 DIHED = 2770.3221 1-4 NB = 790.2666 1-4 EEL = 9342.2482 VDWAALS = 10084.0356 EELEC = -116314.3892 EHBOND = 0.0000 RESTRAINT = 1719.3965 EAMBER (non-restraint) = -91326.4184 EKCMT = 7840.8274 VIRIAL = 8724.8700 VOLUME = 298596.6231 Density = 1.0270 ------------------------------------------------------------------------------ writing md_eq-npt.rst7_2000000 NSTEP = 2000000 TIME(PS) = 4040.000 TEMP(K) = 297.93 PRESS = 29.0 Etot = -71330.8212 EKtot = 18323.2363 EPtot = -89654.0576 BOND = 587.2356 ANGLE = 1368.0413 DIHED = 2765.4934 1-4 NB = 780.4735 1-4 EEL = 9344.5041 VDWAALS = 10172.7173 EELEC = -116369.6771 EHBOND = 0.0000 RESTRAINT = 1697.1543 EAMBER (non-restraint) = -91351.2119 EKCMT = 7815.0714 VIRIAL = 7627.9146 VOLUME = 298934.6320 Density = 1.0259 ------------------------------------------------------------------------------ NSTEP = 2010000 TIME(PS) = 4060.000 TEMP(K) = 299.62 PRESS = 124.4 Etot = -71059.8700 EKtot = 18427.5820 EPtot = -89487.4521 BOND = 601.8133 ANGLE = 1331.5570 DIHED = 2779.2994 1-4 NB = 782.3169 1-4 EEL = 9368.1183 VDWAALS = 10208.8268 EELEC = -116279.0938 EHBOND = 0.0000 RESTRAINT = 1719.7101 EAMBER (non-restraint) = -91207.1621 EKCMT = 7837.3384 VIRIAL = 7030.1415 VOLUME = 300541.1463 Density = 1.0204 ------------------------------------------------------------------------------ NSTEP = 2020000 TIME(PS) = 4080.000 TEMP(K) = 300.68 PRESS = -230.1 Etot = -71377.1291 EKtot = 18492.2949 EPtot = -89869.4240 BOND = 613.9944 ANGLE = 1393.2930 DIHED = 2755.0142 1-4 NB = 785.8152 1-4 EEL = 9365.0456 VDWAALS = 10240.1508 EELEC = -116706.5732 EHBOND = 0.0000 RESTRAINT = 1683.8360 EAMBER (non-restraint) = -91553.2600 EKCMT = 7857.8366 VIRIAL = 9347.8131 VOLUME = 299863.0244 Density = 1.0227 ------------------------------------------------------------------------------ NSTEP = 2030000 TIME(PS) = 4100.000 TEMP(K) = 301.58 PRESS = -142.0 Etot = -71063.8389 EKtot = 18547.9238 EPtot = -89611.7627 BOND = 612.6807 ANGLE = 1403.5718 DIHED = 2757.0707 1-4 NB = 777.6914 1-4 EEL = 9341.9153 VDWAALS = 10253.4278 EELEC = -116489.0525 EHBOND = 0.0000 RESTRAINT = 1730.9321 EAMBER (non-restraint) = -91342.6948 EKCMT = 7921.8847 VIRIAL = 8841.5589 VOLUME = 299938.8019 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 2040000 TIME(PS) = 4120.000 TEMP(K) = 299.24 PRESS = -40.0 Etot = -71065.8502 EKtot = 18403.8145 EPtot = -89469.6647 BOND = 621.2349 ANGLE = 1417.7704 DIHED = 2777.8006 1-4 NB = 779.7474 1-4 EEL = 9296.8802 VDWAALS = 10241.2929 EELEC = -116349.5030 EHBOND = 0.0000 RESTRAINT = 1745.1118 EAMBER (non-restraint) = -91214.7765 EKCMT = 7840.6120 VIRIAL = 8099.4558 VOLUME = 299819.6131 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 2050000 TIME(PS) = 4140.000 TEMP(K) = 299.16 PRESS = 102.8 Etot = -70893.1630 EKtot = 18399.3848 EPtot = -89292.5478 BOND = 616.3413 ANGLE = 1416.8795 DIHED = 2762.7805 1-4 NB = 779.2958 1-4 EEL = 9338.3103 VDWAALS = 10170.6424 EELEC = -116074.4896 EHBOND = 0.0000 RESTRAINT = 1697.6921 EAMBER (non-restraint) = -90990.2398 EKCMT = 7827.1075 VIRIAL = 7161.9193 VOLUME = 299594.1609 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 2060000 TIME(PS) = 4160.000 TEMP(K) = 300.00 PRESS = -6.9 Etot = -70849.2247 EKtot = 18450.9004 EPtot = -89300.1250 BOND = 605.5598 ANGLE = 1414.8405 DIHED = 2763.7256 1-4 NB = 778.3027 1-4 EEL = 9323.3076 VDWAALS = 10111.7833 EELEC = -116017.1782 EHBOND = 0.0000 RESTRAINT = 1719.5337 EAMBER (non-restraint) = -91019.6587 EKCMT = 7788.2005 VIRIAL = 7832.7883 VOLUME = 300318.0693 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 2070000 TIME(PS) = 4180.000 TEMP(K) = 298.38 PRESS = 168.2 Etot = -71138.1052 EKtot = 18350.9219 EPtot = -89489.0270 BOND = 618.6694 ANGLE = 1365.4875 DIHED = 2773.3516 1-4 NB = 776.1593 1-4 EEL = 9363.4081 VDWAALS = 10246.3727 EELEC = -116301.7198 EHBOND = 0.0000 RESTRAINT = 1669.2442 EAMBER (non-restraint) = -91158.2712 EKCMT = 7912.4687 VIRIAL = 6825.2592 VOLUME = 299396.4690 Density = 1.0243 ------------------------------------------------------------------------------ NSTEP = 2080000 TIME(PS) = 4200.000 TEMP(K) = 299.73 PRESS = 109.6 Etot = -71033.6734 EKtot = 18434.0059 EPtot = -89467.6792 BOND = 626.8516 ANGLE = 1379.9815 DIHED = 2772.9853 1-4 NB = 778.1150 1-4 EEL = 9339.5815 VDWAALS = 10334.2479 EELEC = -116376.7473 EHBOND = 0.0000 RESTRAINT = 1677.3052 EAMBER (non-restraint) = -91144.9844 EKCMT = 7936.6601 VIRIAL = 7230.2574 VOLUME = 298511.8705 Density = 1.0273 ------------------------------------------------------------------------------ NSTEP = 2090000 TIME(PS) = 4220.000 TEMP(K) = 298.83 PRESS = -225.7 Etot = -71061.2776 EKtot = 18378.6270 EPtot = -89439.9046 BOND = 637.2896 ANGLE = 1401.9067 DIHED = 2770.1256 1-4 NB = 779.0117 1-4 EEL = 9329.4776 VDWAALS = 10173.5268 EELEC = -116253.5781 EHBOND = 0.0000 RESTRAINT = 1722.3355 EAMBER (non-restraint) = -91162.2401 EKCMT = 7801.1093 VIRIAL = 9263.5468 VOLUME = 300070.7455 Density = 1.0220 ------------------------------------------------------------------------------ NSTEP = 2100000 TIME(PS) = 4240.000 TEMP(K) = 297.08 PRESS = 5.1 Etot = -71218.4252 EKtot = 18271.0859 EPtot = -89489.5111 BOND = 607.3830 ANGLE = 1364.3529 DIHED = 2775.4890 1-4 NB = 773.2880 1-4 EEL = 9330.3851 VDWAALS = 10233.4751 EELEC = -116263.7073 EHBOND = 0.0000 RESTRAINT = 1689.8232 EAMBER (non-restraint) = -91179.3343 EKCMT = 7831.3817 VIRIAL = 7798.4496 VOLUME = 300006.5453 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 2110000 TIME(PS) = 4260.000 TEMP(K) = 300.99 PRESS = 131.6 Etot = -70910.0700 EKtot = 18511.8691 EPtot = -89421.9391 BOND = 650.6210 ANGLE = 1386.0657 DIHED = 2779.0865 1-4 NB = 779.4018 1-4 EEL = 9310.1008 VDWAALS = 10186.5761 EELEC = -116241.0704 EHBOND = 0.0000 RESTRAINT = 1727.2793 EAMBER (non-restraint) = -91149.2184 EKCMT = 7911.2769 VIRIAL = 7061.5389 VOLUME = 299150.5631 Density = 1.0251 ------------------------------------------------------------------------------ NSTEP = 2120000 TIME(PS) = 4280.000 TEMP(K) = 298.50 PRESS = 205.0 Etot = -70930.9103 EKtot = 18358.6348 EPtot = -89289.5450 BOND = 615.4330 ANGLE = 1372.2664 DIHED = 2759.3295 1-4 NB = 778.1661 1-4 EEL = 9348.9998 VDWAALS = 10201.5393 EELEC = -116093.4640 EHBOND = 0.0000 RESTRAINT = 1728.1848 EAMBER (non-restraint) = -91017.7299 EKCMT = 7807.1103 VIRIAL = 6480.5316 VOLUME = 299770.8829 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 2130000 TIME(PS) = 4300.000 TEMP(K) = 297.89 PRESS = -41.9 Etot = -71205.1169 EKtot = 18321.1016 EPtot = -89526.2184 BOND = 578.1072 ANGLE = 1386.5324 DIHED = 2790.5242 1-4 NB = 769.8356 1-4 EEL = 9353.6206 VDWAALS = 10195.5245 EELEC = -116292.8980 EHBOND = 0.0000 RESTRAINT = 1692.5351 EAMBER (non-restraint) = -91218.7535 EKCMT = 7822.4600 VIRIAL = 8093.8598 VOLUME = 300322.2338 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 2140000 TIME(PS) = 4320.000 TEMP(K) = 301.11 PRESS = 6.0 Etot = -71063.4851 EKtot = 18519.0918 EPtot = -89582.5769 BOND = 622.6028 ANGLE = 1396.0417 DIHED = 2768.8717 1-4 NB = 772.0783 1-4 EEL = 9313.4206 VDWAALS = 10301.8710 EELEC = -116472.0896 EHBOND = 0.0000 RESTRAINT = 1714.6266 EAMBER (non-restraint) = -91297.2035 EKCMT = 7898.6880 VIRIAL = 7859.6300 VOLUME = 299390.9311 Density = 1.0243 ------------------------------------------------------------------------------ NSTEP = 2150000 TIME(PS) = 4340.000 TEMP(K) = 303.59 PRESS = -4.2 Etot = -70768.4367 EKtot = 18671.8438 EPtot = -89440.2804 BOND = 612.1027 ANGLE = 1380.3124 DIHED = 2770.3500 1-4 NB = 777.7496 1-4 EEL = 9350.6929 VDWAALS = 10200.7202 EELEC = -116232.1663 EHBOND = 0.0000 RESTRAINT = 1699.9580 EAMBER (non-restraint) = -91140.2384 EKCMT = 8024.2140 VIRIAL = 8051.7272 VOLUME = 299835.1767 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 2160000 TIME(PS) = 4360.000 TEMP(K) = 298.91 PRESS = 64.9 Etot = -71249.9893 EKtot = 18383.4316 EPtot = -89633.4209 BOND = 575.0769 ANGLE = 1382.3036 DIHED = 2749.8654 1-4 NB = 783.2217 1-4 EEL = 9347.6290 VDWAALS = 10352.1794 EELEC = -116522.7120 EHBOND = 0.0000 RESTRAINT = 1699.0151 EAMBER (non-restraint) = -91332.4360 EKCMT = 7860.4983 VIRIAL = 7441.5692 VOLUME = 299051.0550 Density = 1.0255 ------------------------------------------------------------------------------ NSTEP = 2170000 TIME(PS) = 4380.000 TEMP(K) = 299.95 PRESS = 153.2 Etot = -71154.9830 EKtot = 18447.5508 EPtot = -89602.5338 BOND = 598.9442 ANGLE = 1421.1898 DIHED = 2745.8483 1-4 NB = 791.4026 1-4 EEL = 9339.5695 VDWAALS = 10414.3852 EELEC = -116639.3772 EHBOND = 0.0000 RESTRAINT = 1725.5038 EAMBER (non-restraint) = -91328.0376 EKCMT = 7825.8214 VIRIAL = 6834.9089 VOLUME = 299474.2407 Density = 1.0240 ------------------------------------------------------------------------------ NSTEP = 2180000 TIME(PS) = 4400.000 TEMP(K) = 300.04 PRESS = 40.6 Etot = -70949.7408 EKtot = 18452.9395 EPtot = -89402.6803 BOND = 608.8193 ANGLE = 1322.9202 DIHED = 2752.1748 1-4 NB = 774.3989 1-4 EEL = 9359.8132 VDWAALS = 10272.9341 EELEC = -116171.8362 EHBOND = 0.0000 RESTRAINT = 1678.0953 EAMBER (non-restraint) = -91080.7756 EKCMT = 7907.6875 VIRIAL = 7644.9499 VOLUME = 299791.9527 Density = 1.0229 ------------------------------------------------------------------------------ NSTEP = 2190000 TIME(PS) = 4420.000 TEMP(K) = 301.68 PRESS = 36.7 Etot = -71018.0051 EKtot = 18554.2070 EPtot = -89572.2121 BOND = 609.4539 ANGLE = 1394.1648 DIHED = 2769.8587 1-4 NB = 778.5241 1-4 EEL = 9323.8928 VDWAALS = 10304.7539 EELEC = -116415.3744 EHBOND = 0.0000 RESTRAINT = 1662.5141 EAMBER (non-restraint) = -91234.7262 EKCMT = 7871.6500 VIRIAL = 7634.1075 VOLUME = 299752.0338 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 2200000 TIME(PS) = 4440.000 TEMP(K) = 296.47 PRESS = -126.5 Etot = -71298.4349 EKtot = 18233.6562 EPtot = -89532.0911 BOND = 627.6038 ANGLE = 1378.0722 DIHED = 2772.8505 1-4 NB = 783.9213 1-4 EEL = 9344.5170 VDWAALS = 10364.1854 EELEC = -116517.4529 EHBOND = 0.0000 RESTRAINT = 1714.2116 EAMBER (non-restraint) = -91246.3027 EKCMT = 7768.4137 VIRIAL = 8589.0870 VOLUME = 300470.6631 Density = 1.0206 ------------------------------------------------------------------------------ NSTEP = 2210000 TIME(PS) = 4460.000 TEMP(K) = 297.98 PRESS = 10.5 Etot = -71371.5072 EKtot = 18326.8242 EPtot = -89698.3314 BOND = 595.7982 ANGLE = 1383.8717 DIHED = 2757.2326 1-4 NB = 784.4789 1-4 EEL = 9339.4490 VDWAALS = 10457.2141 EELEC = -116722.9295 EHBOND = 0.0000 RESTRAINT = 1706.5535 EAMBER (non-restraint) = -91404.8849 EKCMT = 7887.5018 VIRIAL = 7819.4347 VOLUME = 299516.0554 Density = 1.0239 ------------------------------------------------------------------------------ NSTEP = 2220000 TIME(PS) = 4480.000 TEMP(K) = 296.42 PRESS = 136.8 Etot = -71303.8690 EKtot = 18230.5586 EPtot = -89534.4276 BOND = 577.1551 ANGLE = 1382.4774 DIHED = 2789.2970 1-4 NB = 782.3577 1-4 EEL = 9349.1068 VDWAALS = 10158.4027 EELEC = -116285.3267 EHBOND = 0.0000 RESTRAINT = 1712.1024 EAMBER (non-restraint) = -91246.5300 EKCMT = 7814.1661 VIRIAL = 6930.3244 VOLUME = 299208.9216 Density = 1.0249 ------------------------------------------------------------------------------ NSTEP = 2230000 TIME(PS) = 4500.000 TEMP(K) = 303.79 PRESS = 125.0 Etot = -70697.4197 EKtot = 18684.1016 EPtot = -89381.5212 BOND = 616.7328 ANGLE = 1383.8092 DIHED = 2785.6085 1-4 NB = 777.4978 1-4 EEL = 9338.6635 VDWAALS = 10202.1071 EELEC = -116204.6023 EHBOND = 0.0000 RESTRAINT = 1718.6623 EAMBER (non-restraint) = -91100.1835 EKCMT = 7953.5691 VIRIAL = 7142.3671 VOLUME = 300548.8246 Density = 1.0204 ------------------------------------------------------------------------------ NSTEP = 2240000 TIME(PS) = 4520.000 TEMP(K) = 300.37 PRESS = -300.3 Etot = -71088.8683 EKtot = 18473.2793 EPtot = -89562.1476 BOND = 587.8459 ANGLE = 1382.2447 DIHED = 2762.1185 1-4 NB = 789.7564 1-4 EEL = 9325.1198 VDWAALS = 9946.2877 EELEC = -116076.3000 EHBOND = 0.0000 RESTRAINT = 1720.7794 EAMBER (non-restraint) = -91282.9269 EKCMT = 7841.9780 VIRIAL = 9781.3771 VOLUME = 299126.2241 Density = 1.0252 ------------------------------------------------------------------------------ NSTEP = 2250000 TIME(PS) = 4540.000 TEMP(K) = 299.93 PRESS = 72.8 Etot = -71043.2031 EKtot = 18446.5859 EPtot = -89489.7890 BOND = 607.4757 ANGLE = 1381.9141 DIHED = 2760.3328 1-4 NB = 784.3870 1-4 EEL = 9352.2755 VDWAALS = 10450.1116 EELEC = -116532.7536 EHBOND = 0.0000 RESTRAINT = 1706.4680 EAMBER (non-restraint) = -91196.2570 EKCMT = 7893.8887 VIRIAL = 7420.3154 VOLUME = 301177.6637 Density = 1.0182 ------------------------------------------------------------------------------ NSTEP = 2260000 TIME(PS) = 4560.000 TEMP(K) = 300.32 PRESS = -48.8 Etot = -71071.5684 EKtot = 18470.5352 EPtot = -89542.1035 BOND = 617.4424 ANGLE = 1390.6768 DIHED = 2778.0979 1-4 NB = 782.2887 1-4 EEL = 9331.7794 VDWAALS = 10291.0770 EELEC = -116470.1275 EHBOND = 0.0000 RESTRAINT = 1736.6619 EAMBER (non-restraint) = -91278.7654 EKCMT = 7924.0923 VIRIAL = 8240.3562 VOLUME = 299966.1988 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 2270000 TIME(PS) = 4580.000 TEMP(K) = 299.60 PRESS = 6.9 Etot = -71225.0157 EKtot = 18426.3281 EPtot = -89651.3438 BOND = 637.5157 ANGLE = 1377.8161 DIHED = 2768.3612 1-4 NB = 778.4824 1-4 EEL = 9326.5910 VDWAALS = 10266.1185 EELEC = -116478.3825 EHBOND = 0.0000 RESTRAINT = 1672.1537 EAMBER (non-restraint) = -91323.4975 EKCMT = 7951.5262 VIRIAL = 7907.1313 VOLUME = 299662.8794 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 2280000 TIME(PS) = 4600.000 TEMP(K) = 301.17 PRESS = -10.3 Etot = -70972.7071 EKtot = 18522.9492 EPtot = -89495.6564 BOND = 629.6561 ANGLE = 1411.1606 DIHED = 2764.9883 1-4 NB = 778.4367 1-4 EEL = 9322.4202 VDWAALS = 10038.1401 EELEC = -116149.5539 EHBOND = 0.0000 RESTRAINT = 1709.0954 EAMBER (non-restraint) = -91204.7518 EKCMT = 7847.1358 VIRIAL = 7913.5602 VOLUME = 299016.3602 Density = 1.0256 ------------------------------------------------------------------------------ NSTEP = 2290000 TIME(PS) = 4620.000 TEMP(K) = 298.91 PRESS = -42.3 Etot = -71152.2784 EKtot = 18383.4355 EPtot = -89535.7139 BOND = 616.6212 ANGLE = 1393.7773 DIHED = 2768.1561 1-4 NB = 778.9043 1-4 EEL = 9323.5176 VDWAALS = 10181.5012 EELEC = -116299.9823 EHBOND = 0.0000 RESTRAINT = 1701.7906 EAMBER (non-restraint) = -91237.5046 EKCMT = 7876.4632 VIRIAL = 8149.7930 VOLUME = 299452.7964 Density = 1.0241 ------------------------------------------------------------------------------ NSTEP = 2300000 TIME(PS) = 4640.000 TEMP(K) = 301.80 PRESS = -81.9 Etot = -71032.6481 EKtot = 18561.4863 EPtot = -89594.1344 BOND = 579.3051 ANGLE = 1417.0558 DIHED = 2769.8661 1-4 NB = 777.1883 1-4 EEL = 9334.8250 VDWAALS = 10123.5236 EELEC = -116277.8415 EHBOND = 0.0000 RESTRAINT = 1681.9431 EAMBER (non-restraint) = -91276.0775 EKCMT = 7931.2727 VIRIAL = 8460.8021 VOLUME = 299628.2159 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 2310000 TIME(PS) = 4660.000 TEMP(K) = 298.40 PRESS = -176.4 Etot = -71170.2306 EKtot = 18352.4609 EPtot = -89522.6915 BOND = 622.8025 ANGLE = 1416.6307 DIHED = 2757.5874 1-4 NB = 789.3918 1-4 EEL = 9335.1414 VDWAALS = 10121.6460 EELEC = -116246.3931 EHBOND = 0.0000 RESTRAINT = 1680.5017 EAMBER (non-restraint) = -91203.1933 EKCMT = 7975.2705 VIRIAL = 9117.3898 VOLUME = 299814.9412 Density = 1.0229 ------------------------------------------------------------------------------ NSTEP = 2320000 TIME(PS) = 4680.000 TEMP(K) = 298.81 PRESS = 129.3 Etot = -70950.5945 EKtot = 18377.4316 EPtot = -89328.0262 BOND = 583.5899 ANGLE = 1418.2884 DIHED = 2775.3774 1-4 NB = 784.3561 1-4 EEL = 9328.3154 VDWAALS = 10279.0822 EELEC = -116244.6517 EHBOND = 0.0000 RESTRAINT = 1747.6162 EAMBER (non-restraint) = -91075.6424 EKCMT = 7834.8154 VIRIAL = 6995.1523 VOLUME = 300669.8144 Density = 1.0200 ------------------------------------------------------------------------------ NSTEP = 2330000 TIME(PS) = 4700.000 TEMP(K) = 297.81 PRESS = 41.1 Etot = -71195.4598 EKtot = 18315.8008 EPtot = -89511.2606 BOND = 571.6301 ANGLE = 1394.1941 DIHED = 2771.3407 1-4 NB = 788.6751 1-4 EEL = 9358.4926 VDWAALS = 10120.6248 EELEC = -116181.4611 EHBOND = 0.0000 RESTRAINT = 1665.2432 EAMBER (non-restraint) = -91176.5038 EKCMT = 7734.5705 VIRIAL = 7468.3244 VOLUME = 300173.4475 Density = 1.0216 ------------------------------------------------------------------------------ NSTEP = 2340000 TIME(PS) = 4720.000 TEMP(K) = 300.69 PRESS = 302.3 Etot = -71165.4026 EKtot = 18493.4414 EPtot = -89658.8440 BOND = 596.8579 ANGLE = 1403.2133 DIHED = 2772.1682 1-4 NB = 775.2333 1-4 EEL = 9334.6168 VDWAALS = 10333.6501 EELEC = -116583.9435 EHBOND = 0.0000 RESTRAINT = 1709.3599 EAMBER (non-restraint) = -91368.2040 EKCMT = 7844.6279 VIRIAL = 5895.0681 VOLUME = 298693.1140 Density = 1.0267 ------------------------------------------------------------------------------ NSTEP = 2350000 TIME(PS) = 4740.000 TEMP(K) = 301.19 PRESS = 72.1 Etot = -71058.0452 EKtot = 18523.7832 EPtot = -89581.8284 BOND = 624.8434 ANGLE = 1409.3463 DIHED = 2761.7938 1-4 NB = 790.5234 1-4 EEL = 9377.3122 VDWAALS = 10163.9967 EELEC = -116434.1146 EHBOND = 0.0000 RESTRAINT = 1724.4704 EAMBER (non-restraint) = -91306.2988 EKCMT = 7953.4724 VIRIAL = 7487.7537 VOLUME = 299367.9414 Density = 1.0244 ------------------------------------------------------------------------------ NSTEP = 2360000 TIME(PS) = 4760.000 TEMP(K) = 301.52 PRESS = 295.9 Etot = -71152.0645 EKtot = 18544.5430 EPtot = -89696.6075 BOND = 612.2694 ANGLE = 1397.0648 DIHED = 2768.7557 1-4 NB = 781.0549 1-4 EEL = 9352.1757 VDWAALS = 10362.7335 EELEC = -116660.6301 EHBOND = 0.0000 RESTRAINT = 1689.9686 EAMBER (non-restraint) = -91386.5760 EKCMT = 7942.2962 VIRIAL = 6028.0026 VOLUME = 299638.5568 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 2370000 TIME(PS) = 4780.000 TEMP(K) = 300.32 PRESS = -26.4 Etot = -71244.1322 EKtot = 18470.4082 EPtot = -89714.5404 BOND = 614.5379 ANGLE = 1367.6105 DIHED = 2756.6194 1-4 NB = 771.5495 1-4 EEL = 9350.6398 VDWAALS = 10008.1355 EELEC = -116272.9033 EHBOND = 0.0000 RESTRAINT = 1689.2703 EAMBER (non-restraint) = -91403.8107 EKCMT = 7938.5309 VIRIAL = 8109.1600 VOLUME = 299527.0740 Density = 1.0238 ------------------------------------------------------------------------------ NSTEP = 2380000 TIME(PS) = 4800.000 TEMP(K) = 299.49 PRESS = -247.9 Etot = -70878.1941 EKtot = 18419.3594 EPtot = -89297.5535 BOND = 610.7033 ANGLE = 1354.9723 DIHED = 2761.1947 1-4 NB = 781.9951 1-4 EEL = 9347.3031 VDWAALS = 9929.0255 EELEC = -115828.1820 EHBOND = 0.0000 RESTRAINT = 1745.4344 EAMBER (non-restraint) = -91042.9878 EKCMT = 7804.0741 VIRIAL = 9412.6412 VOLUME = 300473.1853 Density = 1.0206 ------------------------------------------------------------------------------ NSTEP = 2390000 TIME(PS) = 4820.000 TEMP(K) = 298.52 PRESS = -135.2 Etot = -71289.7317 EKtot = 18359.7871 EPtot = -89649.5188 BOND = 603.5458 ANGLE = 1408.6275 DIHED = 2761.9810 1-4 NB = 786.2308 1-4 EEL = 9372.6724 VDWAALS = 10227.2578 EELEC = -116566.5066 EHBOND = 0.0000 RESTRAINT = 1756.6726 EAMBER (non-restraint) = -91406.1914 EKCMT = 7776.5057 VIRIAL = 8649.2155 VOLUME = 298895.3188 Density = 1.0260 ------------------------------------------------------------------------------ NSTEP = 2400000 TIME(PS) = 4840.000 TEMP(K) = 302.02 PRESS = 133.5 Etot = -70913.5169 EKtot = 18574.8613 EPtot = -89488.3782 BOND = 603.6939 ANGLE = 1385.3307 DIHED = 2755.4195 1-4 NB = 788.5237 1-4 EEL = 9348.0325 VDWAALS = 10249.5731 EELEC = -116352.6846 EHBOND = 0.0000 RESTRAINT = 1733.7329 EAMBER (non-restraint) = -91222.1112 EKCMT = 7946.9002 VIRIAL = 7082.8919 VOLUME = 299801.7132 Density = 1.0229 ------------------------------------------------------------------------------ NSTEP = 2410000 TIME(PS) = 4860.000 TEMP(K) = 299.29 PRESS = -153.9 Etot = -71059.7980 EKtot = 18407.4082 EPtot = -89467.2062 BOND = 632.0777 ANGLE = 1420.8195 DIHED = 2765.6843 1-4 NB = 782.4079 1-4 EEL = 9315.9377 VDWAALS = 10199.6986 EELEC = -116273.5553 EHBOND = 0.0000 RESTRAINT = 1689.7234 EAMBER (non-restraint) = -91156.9297 EKCMT = 7766.5782 VIRIAL = 8761.5926 VOLUME = 299422.6268 Density = 1.0242 ------------------------------------------------------------------------------ NSTEP = 2420000 TIME(PS) = 4880.000 TEMP(K) = 299.17 PRESS = 114.4 Etot = -71382.3876 EKtot = 18399.7852 EPtot = -89782.1727 BOND = 644.2049 ANGLE = 1415.6668 DIHED = 2781.0410 1-4 NB = 778.4936 1-4 EEL = 9292.6141 VDWAALS = 10366.9287 EELEC = -116774.2291 EHBOND = 0.0000 RESTRAINT = 1713.1071 EAMBER (non-restraint) = -91495.2799 EKCMT = 7795.8892 VIRIAL = 7056.2576 VOLUME = 299374.3102 Density = 1.0244 ------------------------------------------------------------------------------ NSTEP = 2430000 TIME(PS) = 4900.000 TEMP(K) = 301.12 PRESS = 114.7 Etot = -70949.1228 EKtot = 18519.9395 EPtot = -89469.0622 BOND = 635.2856 ANGLE = 1368.3402 DIHED = 2758.9555 1-4 NB = 777.0687 1-4 EEL = 9335.7281 VDWAALS = 10166.5240 EELEC = -116202.6966 EHBOND = 0.0000 RESTRAINT = 1691.7323 EAMBER (non-restraint) = -91160.7945 EKCMT = 7923.7045 VIRIAL = 7181.8001 VOLUME = 299633.6686 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 2440000 TIME(PS) = 4920.000 TEMP(K) = 300.03 PRESS = 35.2 Etot = -71144.7441 EKtot = 18452.4941 EPtot = -89597.2382 BOND = 629.5460 ANGLE = 1377.4417 DIHED = 2770.5207 1-4 NB = 782.6497 1-4 EEL = 9318.1260 VDWAALS = 10149.5944 EELEC = -116372.0307 EHBOND = 0.0000 RESTRAINT = 1746.9139 EAMBER (non-restraint) = -91344.1521 EKCMT = 7894.6456 VIRIAL = 7667.5287 VOLUME = 299207.8019 Density = 1.0249 ------------------------------------------------------------------------------ NSTEP = 2450000 TIME(PS) = 4940.000 TEMP(K) = 301.83 PRESS = -248.7 Etot = -71213.9978 EKtot = 18563.5293 EPtot = -89777.5271 BOND = 617.4468 ANGLE = 1407.2700 DIHED = 2767.0146 1-4 NB = 771.4833 1-4 EEL = 9335.8855 VDWAALS = 10266.1695 EELEC = -116630.5342 EHBOND = 0.0000 RESTRAINT = 1687.7374 EAMBER (non-restraint) = -91465.2645 EKCMT = 7936.3788 VIRIAL = 9548.0440 VOLUME = 300142.8408 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 2460000 TIME(PS) = 4960.000 TEMP(K) = 298.22 PRESS = -7.8 Etot = -71435.0896 EKtot = 18341.3008 EPtot = -89776.3904 BOND = 622.2481 ANGLE = 1405.9920 DIHED = 2774.8265 1-4 NB = 784.6028 1-4 EEL = 9293.9820 VDWAALS = 10238.1586 EELEC = -116545.9335 EHBOND = 0.0000 RESTRAINT = 1649.7330 EAMBER (non-restraint) = -91426.1235 EKCMT = 7839.4445 VIRIAL = 7890.0877 VOLUME = 299571.5294 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 2470000 TIME(PS) = 4980.000 TEMP(K) = 301.44 PRESS = -96.0 Etot = -71019.6601 EKtot = 18539.2109 EPtot = -89558.8710 BOND = 608.7764 ANGLE = 1401.2063 DIHED = 2785.8648 1-4 NB = 784.7604 1-4 EEL = 9334.9486 VDWAALS = 10249.3139 EELEC = -116435.8966 EHBOND = 0.0000 RESTRAINT = 1712.1552 EAMBER (non-restraint) = -91271.0263 EKCMT = 7970.6986 VIRIAL = 8591.6172 VOLUME = 299543.9355 Density = 1.0238 ------------------------------------------------------------------------------ NSTEP = 2480000 TIME(PS) = 5000.000 TEMP(K) = 300.06 PRESS = 30.2 Etot = -70994.2527 EKtot = 18454.3867 EPtot = -89448.6394 BOND = 594.5349 ANGLE = 1437.3176 DIHED = 2784.7448 1-4 NB = 778.7564 1-4 EEL = 9333.7494 VDWAALS = 10281.7111 EELEC = -116350.2724 EHBOND = 0.0000 RESTRAINT = 1690.8190 EAMBER (non-restraint) = -91139.4583 EKCMT = 7975.7007 VIRIAL = 7779.9694 VOLUME = 299761.0550 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 2490000 TIME(PS) = 5020.000 TEMP(K) = 299.73 PRESS = 136.1 Etot = -70981.0278 EKtot = 18433.9590 EPtot = -89414.9868 BOND = 616.8277 ANGLE = 1386.3274 DIHED = 2775.3276 1-4 NB = 769.0455 1-4 EEL = 9340.2351 VDWAALS = 10286.4562 EELEC = -116297.8069 EHBOND = 0.0000 RESTRAINT = 1708.6006 EAMBER (non-restraint) = -91123.5874 EKCMT = 7875.1628 VIRIAL = 6993.1638 VOLUME = 300232.5973 Density = 1.0214 ------------------------------------------------------------------------------ NSTEP = 2500000 TIME(PS) = 5040.000 TEMP(K) = 298.45 PRESS = 125.7 Etot = -71180.9796 EKtot = 18355.7227 EPtot = -89536.7023 BOND = 637.7058 ANGLE = 1369.4201 DIHED = 2773.3665 1-4 NB = 773.0449 1-4 EEL = 9348.4279 VDWAALS = 10101.2733 EELEC = -116198.2082 EHBOND = 0.0000 RESTRAINT = 1658.2674 EAMBER (non-restraint) = -91194.9696 EKCMT = 7798.5728 VIRIAL = 6985.1605 VOLUME = 299775.8071 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 2510000 TIME(PS) = 5060.000 TEMP(K) = 301.43 PRESS = -68.5 Etot = -70826.8394 EKtot = 18538.5508 EPtot = -89365.3902 BOND = 615.8757 ANGLE = 1377.7469 DIHED = 2778.3111 1-4 NB = 790.7177 1-4 EEL = 9333.8945 VDWAALS = 10521.2706 EELEC = -116535.6969 EHBOND = 0.0000 RESTRAINT = 1752.4902 EAMBER (non-restraint) = -91117.8804 EKCMT = 7953.1145 VIRIAL = 8397.2680 VOLUME = 300410.6373 Density = 1.0208 ------------------------------------------------------------------------------ NSTEP = 2520000 TIME(PS) = 5080.000 TEMP(K) = 299.29 PRESS = -161.6 Etot = -71028.2910 EKtot = 18406.9922 EPtot = -89435.2832 BOND = 629.9683 ANGLE = 1398.0770 DIHED = 2765.5645 1-4 NB = 794.7357 1-4 EEL = 9324.5015 VDWAALS = 10033.3671 EELEC = -116100.2118 EHBOND = 0.0000 RESTRAINT = 1718.7146 EAMBER (non-restraint) = -91153.9978 EKCMT = 7926.6400 VIRIAL = 8969.9508 VOLUME = 299020.2900 Density = 1.0256 ------------------------------------------------------------------------------ NSTEP = 2530000 TIME(PS) = 5100.000 TEMP(K) = 300.87 PRESS = -74.1 Etot = -71045.2300 EKtot = 18504.1348 EPtot = -89549.3648 BOND = 620.8321 ANGLE = 1429.5042 DIHED = 2744.4816 1-4 NB = 785.8723 1-4 EEL = 9345.3438 VDWAALS = 10074.2646 EELEC = -116284.1595 EHBOND = 0.0000 RESTRAINT = 1734.4962 EAMBER (non-restraint) = -91283.8610 EKCMT = 7921.5029 VIRIAL = 8401.4003 VOLUME = 299991.7459 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 2540000 TIME(PS) = 5120.000 TEMP(K) = 300.23 PRESS = -70.3 Etot = -71358.3663 EKtot = 18465.1387 EPtot = -89823.5049 BOND = 604.1360 ANGLE = 1380.8481 DIHED = 2758.1555 1-4 NB = 789.7767 1-4 EEL = 9343.6697 VDWAALS = 10162.6881 EELEC = -116550.5010 EHBOND = 0.0000 RESTRAINT = 1687.7219 EAMBER (non-restraint) = -91511.2268 EKCMT = 7894.1003 VIRIAL = 8348.2547 VOLUME = 299110.2075 Density = 1.0253 ------------------------------------------------------------------------------ NSTEP = 2550000 TIME(PS) = 5140.000 TEMP(K) = 297.04 PRESS = 233.4 Etot = -71234.6872 EKtot = 18269.0039 EPtot = -89503.6911 BOND = 623.2853 ANGLE = 1365.1582 DIHED = 2761.4872 1-4 NB = 784.3516 1-4 EEL = 9329.6918 VDWAALS = 10241.4926 EELEC = -116289.3300 EHBOND = 0.0000 RESTRAINT = 1680.1722 EAMBER (non-restraint) = -91183.8633 EKCMT = 7828.9940 VIRIAL = 6315.4632 VOLUME = 300355.8939 Density = 1.0210 ------------------------------------------------------------------------------ NSTEP = 2560000 TIME(PS) = 5160.000 TEMP(K) = 298.20 PRESS = -69.1 Etot = -71303.0072 EKtot = 18340.2969 EPtot = -89643.3040 BOND = 614.8802 ANGLE = 1398.3785 DIHED = 2766.1948 1-4 NB = 775.2579 1-4 EEL = 9320.2647 VDWAALS = 10095.5023 EELEC = -116306.7707 EHBOND = 0.0000 RESTRAINT = 1692.9883 EAMBER (non-restraint) = -91336.2924 EKCMT = 7822.7479 VIRIAL = 8268.5139 VOLUME = 298869.8255 Density = 1.0261 ------------------------------------------------------------------------------ NSTEP = 2570000 TIME(PS) = 5180.000 TEMP(K) = 299.24 PRESS = 50.6 Etot = -71160.9743 EKtot = 18404.2793 EPtot = -89565.2536 BOND = 618.6563 ANGLE = 1383.4547 DIHED = 2761.6212 1-4 NB = 785.5915 1-4 EEL = 9341.3534 VDWAALS = 10248.0234 EELEC = -116411.9808 EHBOND = 0.0000 RESTRAINT = 1708.0266 EAMBER (non-restraint) = -91273.2802 EKCMT = 7895.7607 VIRIAL = 7566.9024 VOLUME = 300917.9780 Density = 1.0191 ------------------------------------------------------------------------------ NSTEP = 2580000 TIME(PS) = 5200.000 TEMP(K) = 301.64 PRESS = 104.4 Etot = -70849.9254 EKtot = 18551.7812 EPtot = -89401.7067 BOND = 632.3472 ANGLE = 1390.0895 DIHED = 2779.6799 1-4 NB = 778.8648 1-4 EEL = 9366.6210 VDWAALS = 10105.8190 EELEC = -116154.8935 EHBOND = 0.0000 RESTRAINT = 1699.7653 EAMBER (non-restraint) = -91101.4720 EKCMT = 7956.2248 VIRIAL = 7279.5861 VOLUME = 300302.5373 Density = 1.0212 ------------------------------------------------------------------------------ NSTEP = 2590000 TIME(PS) = 5220.000 TEMP(K) = 302.99 PRESS = -18.7 Etot = -70953.1429 EKtot = 18634.7734 EPtot = -89587.9163 BOND = 636.8867 ANGLE = 1386.9066 DIHED = 2763.7015 1-4 NB = 785.3891 1-4 EEL = 9332.7381 VDWAALS = 10294.0505 EELEC = -116462.7734 EHBOND = 0.0000 RESTRAINT = 1675.1846 EAMBER (non-restraint) = -91263.1010 EKCMT = 7973.0051 VIRIAL = 8094.7817 VOLUME = 300899.1684 Density = 1.0192 ------------------------------------------------------------------------------ NSTEP = 2600000 TIME(PS) = 5240.000 TEMP(K) = 303.27 PRESS = 7.8 Etot = -70883.2273 EKtot = 18651.8867 EPtot = -89535.1140 BOND = 590.0092 ANGLE = 1356.7300 DIHED = 2794.3782 1-4 NB = 780.8930 1-4 EEL = 9322.3632 VDWAALS = 10178.8261 EELEC = -116267.8899 EHBOND = 0.0000 RESTRAINT = 1709.5761 EAMBER (non-restraint) = -91244.6901 EKCMT = 7974.3313 VIRIAL = 7923.7234 VOLUME = 299667.3965 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 2610000 TIME(PS) = 5260.000 TEMP(K) = 298.21 PRESS = 23.1 Etot = -70946.2423 EKtot = 18340.8594 EPtot = -89287.1017 BOND = 646.8869 ANGLE = 1414.9236 DIHED = 2789.1539 1-4 NB = 781.5945 1-4 EEL = 9316.3691 VDWAALS = 10244.7476 EELEC = -116226.2028 EHBOND = 0.0000 RESTRAINT = 1745.4257 EAMBER (non-restraint) = -91032.5274 EKCMT = 7813.7569 VIRIAL = 7664.3759 VOLUME = 299932.0925 Density = 1.0225 ------------------------------------------------------------------------------ NSTEP = 2620000 TIME(PS) = 5280.000 TEMP(K) = 299.41 PRESS = 170.2 Etot = -70922.9435 EKtot = 18414.2559 EPtot = -89337.1993 BOND = 618.6241 ANGLE = 1377.9587 DIHED = 2754.6268 1-4 NB = 787.3262 1-4 EEL = 9348.9703 VDWAALS = 10174.1809 EELEC = -116106.9841 EHBOND = 0.0000 RESTRAINT = 1708.0978 EAMBER (non-restraint) = -91045.2971 EKCMT = 7850.7058 VIRIAL = 6749.6947 VOLUME = 299687.4187 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 2630000 TIME(PS) = 5300.000 TEMP(K) = 300.38 PRESS = -2.5 Etot = -70905.2846 EKtot = 18474.1328 EPtot = -89379.4174 BOND = 600.4708 ANGLE = 1384.5512 DIHED = 2782.7954 1-4 NB = 782.8629 1-4 EEL = 9323.8544 VDWAALS = 10309.1501 EELEC = -116242.2369 EHBOND = 0.0000 RESTRAINT = 1679.1346 EAMBER (non-restraint) = -91058.5520 EKCMT = 7933.7611 VIRIAL = 7950.1027 VOLUME = 300324.7978 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 2640000 TIME(PS) = 5320.000 TEMP(K) = 297.57 PRESS = -235.1 Etot = -71103.9942 EKtot = 18301.5781 EPtot = -89405.5723 BOND = 623.6421 ANGLE = 1447.2504 DIHED = 2776.3658 1-4 NB = 774.9415 1-4 EEL = 9331.5825 VDWAALS = 10125.9514 EELEC = -116155.7997 EHBOND = 0.0000 RESTRAINT = 1670.4938 EAMBER (non-restraint) = -91076.0661 EKCMT = 7785.0505 VIRIAL = 9307.7838 VOLUME = 299974.6167 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 2650000 TIME(PS) = 5340.000 TEMP(K) = 300.08 PRESS = -33.0 Etot = -71359.0196 EKtot = 18455.4707 EPtot = -89814.4903 BOND = 627.2029 ANGLE = 1385.6732 DIHED = 2775.9118 1-4 NB = 794.8014 1-4 EEL = 9348.2879 VDWAALS = 10174.9014 EELEC = -116618.7814 EHBOND = 0.0000 RESTRAINT = 1697.5123 EAMBER (non-restraint) = -91512.0026 EKCMT = 7917.8946 VIRIAL = 8131.3331 VOLUME = 299583.3676 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 2660000 TIME(PS) = 5360.000 TEMP(K) = 300.21 PRESS = 43.4 Etot = -71144.6507 EKtot = 18463.5820 EPtot = -89608.2327 BOND = 612.4633 ANGLE = 1398.7683 DIHED = 2771.2283 1-4 NB = 774.3862 1-4 EEL = 9310.7456 VDWAALS = 10164.8238 EELEC = -116366.5733 EHBOND = 0.0000 RESTRAINT = 1725.9250 EAMBER (non-restraint) = -91334.1577 EKCMT = 7844.1591 VIRIAL = 7563.9945 VOLUME = 299102.9505 Density = 1.0253 ------------------------------------------------------------------------------ NSTEP = 2670000 TIME(PS) = 5380.000 TEMP(K) = 302.02 PRESS = -131.4 Etot = -71073.7448 EKtot = 18575.2246 EPtot = -89648.9694 BOND = 627.3884 ANGLE = 1353.5714 DIHED = 2765.1638 1-4 NB = 781.3221 1-4 EEL = 9329.5338 VDWAALS = 10141.6936 EELEC = -116356.8916 EHBOND = 0.0000 RESTRAINT = 1709.2491 EAMBER (non-restraint) = -91358.2185 EKCMT = 7879.2684 VIRIAL = 8726.7396 VOLUME = 298726.1241 Density = 1.0266 ------------------------------------------------------------------------------ NSTEP = 2680000 TIME(PS) = 5400.000 TEMP(K) = 297.77 PRESS = 123.1 Etot = -71275.7549 EKtot = 18313.4355 EPtot = -89589.1904 BOND = 600.7320 ANGLE = 1438.3205 DIHED = 2766.8878 1-4 NB = 785.0524 1-4 EEL = 9324.0228 VDWAALS = 10244.4732 EELEC = -116444.1045 EHBOND = 0.0000 RESTRAINT = 1695.4255 EAMBER (non-restraint) = -91284.6159 EKCMT = 7964.0578 VIRIAL = 7168.0149 VOLUME = 299587.1226 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 2690000 TIME(PS) = 5420.000 TEMP(K) = 302.08 PRESS = -17.0 Etot = -70777.7564 EKtot = 18578.6504 EPtot = -89356.4068 BOND = 584.4055 ANGLE = 1383.4852 DIHED = 2779.0536 1-4 NB = 789.8347 1-4 EEL = 9352.8945 VDWAALS = 9930.3254 EELEC = -115903.3041 EHBOND = 0.0000 RESTRAINT = 1726.8985 EAMBER (non-restraint) = -91083.3053 EKCMT = 7932.4732 VIRIAL = 8042.1869 VOLUME = 299694.3791 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 2700000 TIME(PS) = 5440.000 TEMP(K) = 300.57 PRESS = 214.6 Etot = -70905.2501 EKtot = 18485.5469 EPtot = -89390.7970 BOND = 612.0208 ANGLE = 1369.7280 DIHED = 2773.4365 1-4 NB = 791.2970 1-4 EEL = 9321.6136 VDWAALS = 10323.4233 EELEC = -116313.3417 EHBOND = 0.0000 RESTRAINT = 1731.0256 EAMBER (non-restraint) = -91121.8225 EKCMT = 7866.1204 VIRIAL = 6478.2712 VOLUME = 299486.7353 Density = 1.0240 ------------------------------------------------------------------------------ NSTEP = 2710000 TIME(PS) = 5460.000 TEMP(K) = 300.14 PRESS = -190.1 Etot = -70935.2439 EKtot = 18459.1816 EPtot = -89394.4255 BOND = 625.5101 ANGLE = 1383.1243 DIHED = 2776.1493 1-4 NB = 774.8736 1-4 EEL = 9347.3555 VDWAALS = 10212.4897 EELEC = -116235.0294 EHBOND = 0.0000 RESTRAINT = 1721.1014 EAMBER (non-restraint) = -91115.5269 EKCMT = 7809.7520 VIRIAL = 9039.0005 VOLUME = 299445.1814 Density = 1.0241 ------------------------------------------------------------------------------ NSTEP = 2720000 TIME(PS) = 5480.000 TEMP(K) = 300.25 PRESS = -83.7 Etot = -71091.3150 EKtot = 18465.9805 EPtot = -89557.2955 BOND = 605.2155 ANGLE = 1384.0467 DIHED = 2762.1678 1-4 NB = 771.0903 1-4 EEL = 9337.5994 VDWAALS = 9983.0889 EELEC = -116066.9102 EHBOND = 0.0000 RESTRAINT = 1666.4063 EAMBER (non-restraint) = -91223.7018 EKCMT = 7855.1444 VIRIAL = 8396.8824 VOLUME = 299676.1756 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 2730000 TIME(PS) = 5500.000 TEMP(K) = 297.80 PRESS = -10.7 Etot = -70879.9603 EKtot = 18315.4922 EPtot = -89195.4525 BOND = 599.3154 ANGLE = 1426.4857 DIHED = 2795.0235 1-4 NB = 779.1838 1-4 EEL = 9359.3837 VDWAALS = 10042.8895 EELEC = -115885.5338 EHBOND = 0.0000 RESTRAINT = 1687.7998 EAMBER (non-restraint) = -90883.2523 EKCMT = 7810.4915 VIRIAL = 7879.8057 VOLUME = 299979.8246 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 2740000 TIME(PS) = 5520.000 TEMP(K) = 299.77 PRESS = -79.1 Etot = -71224.1958 EKtot = 18436.8242 EPtot = -89661.0201 BOND = 608.2437 ANGLE = 1368.9624 DIHED = 2765.9359 1-4 NB = 780.1111 1-4 EEL = 9369.2190 VDWAALS = 10243.9873 EELEC = -116555.1744 EHBOND = 0.0000 RESTRAINT = 1757.6948 EAMBER (non-restraint) = -91418.7149 EKCMT = 7826.2186 VIRIAL = 8336.4239 VOLUME = 298570.9390 Density = 1.0271 ------------------------------------------------------------------------------ NSTEP = 2750000 TIME(PS) = 5540.000 TEMP(K) = 299.76 PRESS = -132.9 Etot = -71012.6188 EKtot = 18436.3008 EPtot = -89448.9196 BOND = 621.2324 ANGLE = 1396.9469 DIHED = 2751.8914 1-4 NB = 787.4479 1-4 EEL = 9342.4462 VDWAALS = 9990.7034 EELEC = -116054.7145 EHBOND = 0.0000 RESTRAINT = 1715.1268 EAMBER (non-restraint) = -91164.0463 EKCMT = 7919.3038 VIRIAL = 8775.9822 VOLUME = 298459.1819 Density = 1.0275 ------------------------------------------------------------------------------ NSTEP = 2760000 TIME(PS) = 5560.000 TEMP(K) = 299.44 PRESS = 117.2 Etot = -71188.8587 EKtot = 18416.0332 EPtot = -89604.8919 BOND = 614.0735 ANGLE = 1358.9010 DIHED = 2786.9831 1-4 NB = 767.9399 1-4 EEL = 9304.2542 VDWAALS = 10247.7778 EELEC = -116399.2822 EHBOND = 0.0000 RESTRAINT = 1714.4608 EAMBER (non-restraint) = -91319.3528 EKCMT = 7866.3033 VIRIAL = 7107.7956 VOLUME = 299770.1731 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 2770000 TIME(PS) = 5580.000 TEMP(K) = 301.06 PRESS = 127.5 Etot = -71082.9708 EKtot = 18515.8848 EPtot = -89598.8555 BOND = 632.1257 ANGLE = 1367.1949 DIHED = 2773.5011 1-4 NB = 777.6209 1-4 EEL = 9314.8106 VDWAALS = 10276.9652 EELEC = -116422.0033 EHBOND = 0.0000 RESTRAINT = 1680.9294 EAMBER (non-restraint) = -91279.7850 EKCMT = 7976.7171 VIRIAL = 7151.2192 VOLUME = 299880.3154 Density = 1.0226 ------------------------------------------------------------------------------ NSTEP = 2780000 TIME(PS) = 5600.000 TEMP(K) = 298.75 PRESS = 127.3 Etot = -71063.3155 EKtot = 18373.9219 EPtot = -89437.2374 BOND = 630.9855 ANGLE = 1401.3994 DIHED = 2765.1184 1-4 NB = 778.3113 1-4 EEL = 9353.2587 VDWAALS = 10338.8453 EELEC = -116385.2799 EHBOND = 0.0000 RESTRAINT = 1680.1239 EAMBER (non-restraint) = -91117.3613 EKCMT = 7817.9844 VIRIAL = 6992.9086 VOLUME = 300252.3798 Density = 1.0214 ------------------------------------------------------------------------------ NSTEP = 2790000 TIME(PS) = 5620.000 TEMP(K) = 298.23 PRESS = 115.7 Etot = -71298.7507 EKtot = 18341.6758 EPtot = -89640.4265 BOND = 626.6374 ANGLE = 1358.9889 DIHED = 2765.5101 1-4 NB = 784.3932 1-4 EEL = 9334.8961 VDWAALS = 10388.6665 EELEC = -116586.3764 EHBOND = 0.0000 RESTRAINT = 1686.8576 EAMBER (non-restraint) = -91327.2841 EKCMT = 7820.9942 VIRIAL = 7070.9834 VOLUME = 300117.3361 Density = 1.0218 ------------------------------------------------------------------------------ NSTEP = 2800000 TIME(PS) = 5640.000 TEMP(K) = 297.81 PRESS = 63.9 Etot = -71277.4750 EKtot = 18316.2715 EPtot = -89593.7465 BOND = 620.9700 ANGLE = 1402.4049 DIHED = 2764.2739 1-4 NB = 781.8378 1-4 EEL = 9313.3317 VDWAALS = 10336.5507 EELEC = -116526.1610 EHBOND = 0.0000 RESTRAINT = 1713.0455 EAMBER (non-restraint) = -91306.7920 EKCMT = 7838.9638 VIRIAL = 7424.7556 VOLUME = 299993.8381 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 2810000 TIME(PS) = 5660.000 TEMP(K) = 299.15 PRESS = -93.7 Etot = -71002.2261 EKtot = 18398.6348 EPtot = -89400.8609 BOND = 605.3618 ANGLE = 1392.4495 DIHED = 2784.5042 1-4 NB = 785.6505 1-4 EEL = 9342.5404 VDWAALS = 10110.7026 EELEC = -116088.1795 EHBOND = 0.0000 RESTRAINT = 1666.1098 EAMBER (non-restraint) = -91066.9707 EKCMT = 7903.6979 VIRIAL = 8512.0054 VOLUME = 300567.2653 Density = 1.0203 ------------------------------------------------------------------------------ NSTEP = 2820000 TIME(PS) = 5680.000 TEMP(K) = 295.93 PRESS = 72.6 Etot = -71132.0989 EKtot = 18200.5781 EPtot = -89332.6770 BOND = 612.7418 ANGLE = 1379.3958 DIHED = 2783.4666 1-4 NB = 779.2647 1-4 EEL = 9315.8459 VDWAALS = 10214.1319 EELEC = -116120.9601 EHBOND = 0.0000 RESTRAINT = 1703.4363 EAMBER (non-restraint) = -91036.1134 EKCMT = 7822.5875 VIRIAL = 7353.1232 VOLUME = 299679.8838 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 2830000 TIME(PS) = 5700.000 TEMP(K) = 299.91 PRESS = -45.9 Etot = -71048.4696 EKtot = 18445.4688 EPtot = -89493.9384 BOND = 600.2882 ANGLE = 1387.7419 DIHED = 2774.1905 1-4 NB = 774.6069 1-4 EEL = 9333.7855 VDWAALS = 10189.7673 EELEC = -116273.8695 EHBOND = 0.0000 RESTRAINT = 1719.5508 EAMBER (non-restraint) = -91213.4892 EKCMT = 7983.8848 VIRIAL = 8280.9335 VOLUME = 299594.9261 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 2840000 TIME(PS) = 5720.000 TEMP(K) = 301.61 PRESS = 2.1 Etot = -70853.7187 EKtot = 18550.0156 EPtot = -89403.7343 BOND = 608.4214 ANGLE = 1382.2891 DIHED = 2783.5569 1-4 NB = 786.7256 1-4 EEL = 9323.7994 VDWAALS = 10199.3424 EELEC = -116200.2012 EHBOND = 0.0000 RESTRAINT = 1712.3321 EAMBER (non-restraint) = -91116.0664 EKCMT = 7869.8084 VIRIAL = 7856.0211 VOLUME = 299662.7001 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 2850000 TIME(PS) = 5740.000 TEMP(K) = 298.94 PRESS = 194.1 Etot = -71166.8727 EKtot = 18385.7949 EPtot = -89552.6676 BOND = 591.0373 ANGLE = 1389.5503 DIHED = 2761.7491 1-4 NB = 768.7839 1-4 EEL = 9324.8139 VDWAALS = 10019.5383 EELEC = -116112.5654 EHBOND = 0.0000 RESTRAINT = 1704.4249 EAMBER (non-restraint) = -91257.0925 EKCMT = 7775.7722 VIRIAL = 6520.1216 VOLUME = 299642.4737 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 2860000 TIME(PS) = 5760.000 TEMP(K) = 299.60 PRESS = -99.1 Etot = -70989.5509 EKtot = 18426.0078 EPtot = -89415.5587 BOND = 614.8234 ANGLE = 1391.5323 DIHED = 2767.7486 1-4 NB = 777.4315 1-4 EEL = 9326.4323 VDWAALS = 10012.8808 EELEC = -116033.4107 EHBOND = 0.0000 RESTRAINT = 1727.0031 EAMBER (non-restraint) = -91142.5619 EKCMT = 7891.6321 VIRIAL = 8535.4273 VOLUME = 300885.5693 Density = 1.0192 ------------------------------------------------------------------------------ NSTEP = 2870000 TIME(PS) = 5780.000 TEMP(K) = 300.46 PRESS = -104.6 Etot = -71106.6136 EKtot = 18479.2832 EPtot = -89585.8968 BOND = 611.4271 ANGLE = 1365.4539 DIHED = 2767.7639 1-4 NB = 784.0062 1-4 EEL = 9377.8485 VDWAALS = 10046.4974 EELEC = -116230.1207 EHBOND = 0.0000 RESTRAINT = 1691.2269 EAMBER (non-restraint) = -91277.1237 EKCMT = 7899.5975 VIRIAL = 8578.0222 VOLUME = 300336.9038 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 2880000 TIME(PS) = 5800.000 TEMP(K) = 296.09 PRESS = -119.0 Etot = -71268.7851 EKtot = 18210.4648 EPtot = -89479.2499 BOND = 637.7633 ANGLE = 1379.3693 DIHED = 2760.5909 1-4 NB = 780.9216 1-4 EEL = 9349.8974 VDWAALS = 10171.9532 EELEC = -116245.2515 EHBOND = 0.0000 RESTRAINT = 1685.5058 EAMBER (non-restraint) = -91164.7557 EKCMT = 7834.9537 VIRIAL = 8605.8630 VOLUME = 300047.7712 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 2890000 TIME(PS) = 5820.000 TEMP(K) = 304.56 PRESS = 2.5 Etot = -70668.2837 EKtot = 18730.9512 EPtot = -89399.2349 BOND = 597.2776 ANGLE = 1357.5569 DIHED = 2783.1901 1-4 NB = 779.5478 1-4 EEL = 9346.3024 VDWAALS = 10226.4517 EELEC = -116213.1111 EHBOND = 0.0000 RESTRAINT = 1723.5498 EAMBER (non-restraint) = -91122.7847 EKCMT = 7967.3734 VIRIAL = 7950.9468 VOLUME = 300177.4722 Density = 1.0216 ------------------------------------------------------------------------------ NSTEP = 2900000 TIME(PS) = 5840.000 TEMP(K) = 303.44 PRESS = 38.5 Etot = -70978.7290 EKtot = 18662.3906 EPtot = -89641.1196 BOND = 632.6876 ANGLE = 1367.6193 DIHED = 2789.4683 1-4 NB = 775.6688 1-4 EEL = 9346.1328 VDWAALS = 10319.6585 EELEC = -116567.6527 EHBOND = 0.0000 RESTRAINT = 1695.2978 EAMBER (non-restraint) = -91336.4174 EKCMT = 8016.2484 VIRIAL = 7766.3931 VOLUME = 300238.8824 Density = 1.0214 ------------------------------------------------------------------------------ NSTEP = 2910000 TIME(PS) = 5860.000 TEMP(K) = 300.34 PRESS = 32.4 Etot = -70942.7963 EKtot = 18471.4609 EPtot = -89414.2573 BOND = 624.7506 ANGLE = 1387.2109 DIHED = 2784.1190 1-4 NB = 779.7411 1-4 EEL = 9337.0659 VDWAALS = 10153.6735 EELEC = -116205.1855 EHBOND = 0.0000 RESTRAINT = 1724.3672 EAMBER (non-restraint) = -91138.6245 EKCMT = 7909.7965 VIRIAL = 7699.5617 VOLUME = 300097.3514 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 2920000 TIME(PS) = 5880.000 TEMP(K) = 301.11 PRESS = -136.0 Etot = -70881.9906 EKtot = 18518.9023 EPtot = -89400.8930 BOND = 609.7665 ANGLE = 1413.8455 DIHED = 2776.7837 1-4 NB = 778.5869 1-4 EEL = 9341.2927 VDWAALS = 10019.8535 EELEC = -116080.2008 EHBOND = 0.0000 RESTRAINT = 1739.1789 EAMBER (non-restraint) = -91140.0719 EKCMT = 7901.3367 VIRIAL = 8784.9747 VOLUME = 300929.3578 Density = 1.0191 ------------------------------------------------------------------------------ NSTEP = 2930000 TIME(PS) = 5900.000 TEMP(K) = 301.11 PRESS = 131.6 Etot = -71191.6722 EKtot = 18518.9375 EPtot = -89710.6097 BOND = 629.1487 ANGLE = 1370.8142 DIHED = 2767.2285 1-4 NB = 781.1092 1-4 EEL = 9350.7286 VDWAALS = 10343.9923 EELEC = -116593.7111 EHBOND = 0.0000 RESTRAINT = 1640.0798 EAMBER (non-restraint) = -91350.6895 EKCMT = 7910.2185 VIRIAL = 7057.4498 VOLUME = 300231.0165 Density = 1.0214 ------------------------------------------------------------------------------ NSTEP = 2940000 TIME(PS) = 5920.000 TEMP(K) = 300.00 PRESS = -52.4 Etot = -71216.5901 EKtot = 18450.6113 EPtot = -89667.2015 BOND = 606.6370 ANGLE = 1436.3501 DIHED = 2782.5821 1-4 NB = 778.0730 1-4 EEL = 9310.2777 VDWAALS = 10260.1268 EELEC = -116576.1184 EHBOND = 0.0000 RESTRAINT = 1734.8701 EAMBER (non-restraint) = -91402.0716 EKCMT = 7779.9167 VIRIAL = 8118.5652 VOLUME = 299585.3023 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 2950000 TIME(PS) = 5940.000 TEMP(K) = 299.93 PRESS = -215.8 Etot = -71013.4722 EKtot = 18446.6348 EPtot = -89460.1070 BOND = 603.0001 ANGLE = 1445.0491 DIHED = 2798.0105 1-4 NB = 775.5366 1-4 EEL = 9336.1924 VDWAALS = 10138.5637 EELEC = -116300.5720 EHBOND = 0.0000 RESTRAINT = 1744.1126 EAMBER (non-restraint) = -91204.2196 EKCMT = 7914.9158 VIRIAL = 9308.7170 VOLUME = 299082.6838 Density = 1.0254 ------------------------------------------------------------------------------ NSTEP = 2960000 TIME(PS) = 5960.000 TEMP(K) = 298.47 PRESS = 174.4 Etot = -70804.4385 EKtot = 18356.9102 EPtot = -89161.3486 BOND = 617.4687 ANGLE = 1401.0580 DIHED = 2767.4109 1-4 NB = 777.4177 1-4 EEL = 9375.4344 VDWAALS = 10182.4110 EELEC = -116058.7775 EHBOND = 0.0000 RESTRAINT = 1776.2281 EAMBER (non-restraint) = -90937.5767 EKCMT = 7836.3633 VIRIAL = 6706.8536 VOLUME = 300046.4701 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 2970000 TIME(PS) = 5980.000 TEMP(K) = 298.43 PRESS = 80.2 Etot = -70899.8493 EKtot = 18354.3340 EPtot = -89254.1832 BOND = 619.6546 ANGLE = 1386.2600 DIHED = 2777.5927 1-4 NB = 772.0250 1-4 EEL = 9339.5801 VDWAALS = 10283.1529 EELEC = -116083.2143 EHBOND = 0.0000 RESTRAINT = 1650.7658 EAMBER (non-restraint) = -90904.9491 EKCMT = 7825.8963 VIRIAL = 7306.0464 VOLUME = 300162.5539 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 2980000 TIME(PS) = 6000.000 TEMP(K) = 301.15 PRESS = 61.6 Etot = -70712.6215 EKtot = 18521.7793 EPtot = -89234.4008 BOND = 629.1760 ANGLE = 1384.0563 DIHED = 2772.3051 1-4 NB = 782.0666 1-4 EEL = 9309.6981 VDWAALS = 10422.8368 EELEC = -116217.5289 EHBOND = 0.0000 RESTRAINT = 1682.9893 EAMBER (non-restraint) = -90917.3900 EKCMT = 7792.9714 VIRIAL = 7392.4139 VOLUME = 301203.8196 Density = 1.0181 ------------------------------------------------------------------------------ NSTEP = 2990000 TIME(PS) = 6020.000 TEMP(K) = 301.23 PRESS = -72.8 Etot = -71011.8010 EKtot = 18526.2656 EPtot = -89538.0666 BOND = 600.9732 ANGLE = 1374.9303 DIHED = 2767.0170 1-4 NB = 775.3908 1-4 EEL = 9341.7607 VDWAALS = 10010.6482 EELEC = -116061.8815 EHBOND = 0.0000 RESTRAINT = 1653.0948 EAMBER (non-restraint) = -91191.1615 EKCMT = 7889.2671 VIRIAL = 8361.3067 VOLUME = 300130.7339 Density = 1.0218 ------------------------------------------------------------------------------ writing md_eq-npt.rst7_3000000 NSTEP = 3000000 TIME(PS) = 6040.000 TEMP(K) = 301.43 PRESS = -240.3 Etot = -70857.6205 EKtot = 18538.6504 EPtot = -89396.2708 BOND = 622.3409 ANGLE = 1380.9199 DIHED = 2771.7463 1-4 NB = 772.3165 1-4 EEL = 9326.7765 VDWAALS = 9992.8550 EELEC = -115973.4778 EHBOND = 0.0000 RESTRAINT = 1710.2519 EAMBER (non-restraint) = -91106.5227 EKCMT = 7906.5669 VIRIAL = 9463.0291 VOLUME = 299957.1458 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 3010000 TIME(PS) = 6060.000 TEMP(K) = 299.03 PRESS = -69.5 Etot = -71131.1514 EKtot = 18391.1367 EPtot = -89522.2881 BOND = 594.3593 ANGLE = 1370.3682 DIHED = 2777.9833 1-4 NB = 792.1067 1-4 EEL = 9348.0461 VDWAALS = 10310.2575 EELEC = -116397.0925 EHBOND = 0.0000 RESTRAINT = 1681.6833 EAMBER (non-restraint) = -91203.9714 EKCMT = 7944.5449 VIRIAL = 8394.9231 VOLUME = 300317.7931 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 3020000 TIME(PS) = 6080.000 TEMP(K) = 299.69 PRESS = -136.1 Etot = -71013.3601 EKtot = 18431.6777 EPtot = -89445.0378 BOND = 599.0656 ANGLE = 1410.3681 DIHED = 2763.0875 1-4 NB = 786.4861 1-4 EEL = 9350.4920 VDWAALS = 10046.9079 EELEC = -116129.1441 EHBOND = 0.0000 RESTRAINT = 1727.6992 EAMBER (non-restraint) = -91172.7370 EKCMT = 7795.1253 VIRIAL = 8676.3274 VOLUME = 299973.3987 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 3030000 TIME(PS) = 6100.000 TEMP(K) = 299.78 PRESS = 93.9 Etot = -71022.7715 EKtot = 18437.0820 EPtot = -89459.8535 BOND = 610.1220 ANGLE = 1377.5083 DIHED = 2764.7091 1-4 NB = 772.7805 1-4 EEL = 9381.4648 VDWAALS = 10105.7508 EELEC = -116207.8626 EHBOND = 0.0000 RESTRAINT = 1735.6735 EAMBER (non-restraint) = -91195.5270 EKCMT = 7918.4938 VIRIAL = 7311.6759 VOLUME = 299420.8467 Density = 1.0242 ------------------------------------------------------------------------------ NSTEP = 3040000 TIME(PS) = 6120.000 TEMP(K) = 299.91 PRESS = 11.2 Etot = -71070.3309 EKtot = 18445.4824 EPtot = -89515.8133 BOND = 618.6472 ANGLE = 1393.4866 DIHED = 2793.6237 1-4 NB = 775.0510 1-4 EEL = 9362.3378 VDWAALS = 10038.2574 EELEC = -116225.8768 EHBOND = 0.0000 RESTRAINT = 1728.6598 EAMBER (non-restraint) = -91244.4732 EKCMT = 7826.8306 VIRIAL = 7754.2353 VOLUME = 299714.7012 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 3050000 TIME(PS) = 6140.000 TEMP(K) = 299.29 PRESS = 85.7 Etot = -71138.5174 EKtot = 18407.2910 EPtot = -89545.8084 BOND = 600.1041 ANGLE = 1399.3417 DIHED = 2761.6995 1-4 NB = 780.2635 1-4 EEL = 9334.6721 VDWAALS = 10304.6615 EELEC = -116453.5490 EHBOND = 0.0000 RESTRAINT = 1726.9981 EAMBER (non-restraint) = -91272.8066 EKCMT = 7977.2213 VIRIAL = 7423.7935 VOLUME = 299257.1060 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 3060000 TIME(PS) = 6160.000 TEMP(K) = 298.74 PRESS = -184.9 Etot = -71278.0278 EKtot = 18373.1641 EPtot = -89651.1919 BOND = 637.3154 ANGLE = 1391.6988 DIHED = 2776.1757 1-4 NB = 778.5982 1-4 EEL = 9324.8525 VDWAALS = 10157.6817 EELEC = -116465.3300 EHBOND = 0.0000 RESTRAINT = 1747.8160 EAMBER (non-restraint) = -91399.0079 EKCMT = 7799.4187 VIRIAL = 8995.4643 VOLUME = 299580.6464 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 3070000 TIME(PS) = 6180.000 TEMP(K) = 298.70 PRESS = -18.6 Etot = -71222.0912 EKtot = 18371.0254 EPtot = -89593.1165 BOND = 617.4021 ANGLE = 1401.6046 DIHED = 2778.0978 1-4 NB = 775.4956 1-4 EEL = 9346.6230 VDWAALS = 9967.6296 EELEC = -116163.3461 EHBOND = 0.0000 RESTRAINT = 1683.3769 EAMBER (non-restraint) = -91276.4934 EKCMT = 7838.7413 VIRIAL = 7959.3848 VOLUME = 300343.1720 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 3080000 TIME(PS) = 6200.000 TEMP(K) = 299.18 PRESS = 197.3 Etot = -70986.7279 EKtot = 18400.3496 EPtot = -89387.0775 BOND = 607.5670 ANGLE = 1408.9003 DIHED = 2781.3932 1-4 NB = 788.2330 1-4 EEL = 9335.1148 VDWAALS = 10253.5164 EELEC = -116249.0209 EHBOND = 0.0000 RESTRAINT = 1687.2186 EAMBER (non-restraint) = -91074.2961 EKCMT = 7876.8558 VIRIAL = 6599.5661 VOLUME = 299870.3999 Density = 1.0227 ------------------------------------------------------------------------------ NSTEP = 3090000 TIME(PS) = 6220.000 TEMP(K) = 297.09 PRESS = 258.2 Etot = -71224.2604 EKtot = 18271.7070 EPtot = -89495.9674 BOND = 643.7750 ANGLE = 1339.5738 DIHED = 2770.6204 1-4 NB = 782.7139 1-4 EEL = 9365.2226 VDWAALS = 10311.8028 EELEC = -116418.9773 EHBOND = 0.0000 RESTRAINT = 1709.3014 EAMBER (non-restraint) = -91205.2688 EKCMT = 7868.1060 VIRIAL = 6197.3499 VOLUME = 299746.1240 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 3100000 TIME(PS) = 6240.000 TEMP(K) = 301.25 PRESS = 57.9 Etot = -70569.0803 EKtot = 18527.3691 EPtot = -89096.4495 BOND = 632.3295 ANGLE = 1428.1454 DIHED = 2780.0701 1-4 NB = 785.7778 1-4 EEL = 9318.0259 VDWAALS = 10391.5439 EELEC = -116139.6916 EHBOND = 0.0000 RESTRAINT = 1707.3495 EAMBER (non-restraint) = -90803.7990 EKCMT = 7903.0666 VIRIAL = 7527.8391 VOLUME = 299891.6902 Density = 1.0226 ------------------------------------------------------------------------------ NSTEP = 3110000 TIME(PS) = 6260.000 TEMP(K) = 302.81 PRESS = -91.3 Etot = -70917.7411 EKtot = 18623.4844 EPtot = -89541.2254 BOND = 587.6511 ANGLE = 1420.0186 DIHED = 2784.9065 1-4 NB = 781.0278 1-4 EEL = 9336.0394 VDWAALS = 10110.5800 EELEC = -116254.5368 EHBOND = 0.0000 RESTRAINT = 1693.0879 EAMBER (non-restraint) = -91234.3134 EKCMT = 7968.9248 VIRIAL = 8560.5935 VOLUME = 300004.3785 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 3120000 TIME(PS) = 6280.000 TEMP(K) = 301.64 PRESS = 110.2 Etot = -70898.3322 EKtot = 18551.3789 EPtot = -89449.7111 BOND = 617.6156 ANGLE = 1419.9440 DIHED = 2765.0011 1-4 NB = 796.4662 1-4 EEL = 9362.8583 VDWAALS = 10233.4471 EELEC = -116346.6161 EHBOND = 0.0000 RESTRAINT = 1701.5728 EAMBER (non-restraint) = -91151.2838 EKCMT = 7929.8966 VIRIAL = 7216.1184 VOLUME = 299950.9140 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 3130000 TIME(PS) = 6300.000 TEMP(K) = 299.40 PRESS = 36.9 Etot = -71205.0021 EKtot = 18413.8496 EPtot = -89618.8517 BOND = 576.2145 ANGLE = 1407.2638 DIHED = 2761.5077 1-4 NB = 783.6271 1-4 EEL = 9315.6762 VDWAALS = 10281.3760 EELEC = -116430.6043 EHBOND = 0.0000 RESTRAINT = 1686.0873 EAMBER (non-restraint) = -91304.9390 EKCMT = 7786.6469 VIRIAL = 7547.8229 VOLUME = 299535.7754 Density = 1.0238 ------------------------------------------------------------------------------ NSTEP = 3140000 TIME(PS) = 6320.000 TEMP(K) = 300.35 PRESS = -55.7 Etot = -70990.9375 EKtot = 18472.5156 EPtot = -89463.4531 BOND = 601.1454 ANGLE = 1372.1128 DIHED = 2770.0486 1-4 NB = 784.0690 1-4 EEL = 9346.2162 VDWAALS = 10294.0236 EELEC = -116336.9655 EHBOND = 0.0000 RESTRAINT = 1705.8969 EAMBER (non-restraint) = -91169.3500 EKCMT = 7796.5841 VIRIAL = 8157.5420 VOLUME = 299917.7906 Density = 1.0225 ------------------------------------------------------------------------------ NSTEP = 3150000 TIME(PS) = 6340.000 TEMP(K) = 297.05 PRESS = 55.4 Etot = -71232.7591 EKtot = 18269.2969 EPtot = -89502.0560 BOND = 607.4023 ANGLE = 1389.3860 DIHED = 2777.0478 1-4 NB = 786.3454 1-4 EEL = 9354.7262 VDWAALS = 10363.7492 EELEC = -116507.9769 EHBOND = 0.0000 RESTRAINT = 1727.2640 EAMBER (non-restraint) = -91229.3200 EKCMT = 7724.9172 VIRIAL = 7367.0541 VOLUME = 299352.4078 Density = 1.0244 ------------------------------------------------------------------------------ NSTEP = 3160000 TIME(PS) = 6360.000 TEMP(K) = 297.52 PRESS = -168.7 Etot = -71156.4093 EKtot = 18298.3066 EPtot = -89454.7159 BOND = 617.0799 ANGLE = 1408.7899 DIHED = 2797.1321 1-4 NB = 779.9689 1-4 EEL = 9390.5672 VDWAALS = 10205.7988 EELEC = -116376.5935 EHBOND = 0.0000 RESTRAINT = 1722.5409 EAMBER (non-restraint) = -91177.2568 EKCMT = 7831.2983 VIRIAL = 8922.7699 VOLUME = 299656.3208 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 3170000 TIME(PS) = 6380.000 TEMP(K) = 300.89 PRESS = -0.9 Etot = -70600.9539 EKtot = 18505.5566 EPtot = -89106.5105 BOND = 615.3850 ANGLE = 1369.0407 DIHED = 2789.7307 1-4 NB = 776.1685 1-4 EEL = 9344.1624 VDWAALS = 10128.1731 EELEC = -115867.1102 EHBOND = 0.0000 RESTRAINT = 1737.9392 EAMBER (non-restraint) = -90844.4497 EKCMT = 7873.0096 VIRIAL = 7878.6811 VOLUME = 300645.3661 Density = 1.0200 ------------------------------------------------------------------------------ NSTEP = 3180000 TIME(PS) = 6400.000 TEMP(K) = 299.91 PRESS = -154.8 Etot = -70910.7424 EKtot = 18444.9668 EPtot = -89355.7092 BOND = 596.2048 ANGLE = 1434.5912 DIHED = 2767.0092 1-4 NB = 773.2082 1-4 EEL = 9340.7295 VDWAALS = 10180.3964 EELEC = -116130.6121 EHBOND = 0.0000 RESTRAINT = 1682.7636 EAMBER (non-restraint) = -91038.4728 EKCMT = 7890.4665 VIRIAL = 8894.3511 VOLUME = 300323.1257 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 3190000 TIME(PS) = 6420.000 TEMP(K) = 298.56 PRESS = 160.0 Etot = -71226.4980 EKtot = 18362.1211 EPtot = -89588.6191 BOND = 607.0821 ANGLE = 1395.7907 DIHED = 2771.5950 1-4 NB = 775.3101 1-4 EEL = 9346.7184 VDWAALS = 10464.9408 EELEC = -116634.5729 EHBOND = 0.0000 RESTRAINT = 1684.5167 EAMBER (non-restraint) = -91273.1357 EKCMT = 7864.6419 VIRIAL = 6829.1398 VOLUME = 299798.8819 Density = 1.0229 ------------------------------------------------------------------------------ NSTEP = 3200000 TIME(PS) = 6440.000 TEMP(K) = 300.75 PRESS = -77.9 Etot = -70938.6220 EKtot = 18496.7832 EPtot = -89435.4052 BOND = 618.1702 ANGLE = 1382.9179 DIHED = 2773.7428 1-4 NB = 786.0119 1-4 EEL = 9345.2695 VDWAALS = 10097.7568 EELEC = -116161.2990 EHBOND = 0.0000 RESTRAINT = 1722.0245 EAMBER (non-restraint) = -91157.4298 EKCMT = 7949.8620 VIRIAL = 8452.9353 VOLUME = 299064.7585 Density = 1.0254 ------------------------------------------------------------------------------ NSTEP = 3210000 TIME(PS) = 6460.000 TEMP(K) = 300.35 PRESS = -38.4 Etot = -71021.2035 EKtot = 18472.0977 EPtot = -89493.3011 BOND = 623.2462 ANGLE = 1384.9285 DIHED = 2765.8195 1-4 NB = 776.3818 1-4 EEL = 9322.5988 VDWAALS = 10316.7392 EELEC = -116358.1424 EHBOND = 0.0000 RESTRAINT = 1675.1273 EAMBER (non-restraint) = -91168.4284 EKCMT = 7933.2089 VIRIAL = 8181.6309 VOLUME = 299728.1746 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 3220000 TIME(PS) = 6480.000 TEMP(K) = 299.33 PRESS = -137.9 Etot = -70863.1854 EKtot = 18409.3848 EPtot = -89272.5702 BOND = 603.3979 ANGLE = 1428.7063 DIHED = 2762.1952 1-4 NB = 792.0061 1-4 EEL = 9331.6481 VDWAALS = 10164.7652 EELEC = -116110.6623 EHBOND = 0.0000 RESTRAINT = 1755.3734 EAMBER (non-restraint) = -91027.9435 EKCMT = 7834.0485 VIRIAL = 8728.7703 VOLUME = 300423.0157 Density = 1.0208 ------------------------------------------------------------------------------ NSTEP = 3230000 TIME(PS) = 6500.000 TEMP(K) = 300.93 PRESS = 88.9 Etot = -71020.1493 EKtot = 18507.7559 EPtot = -89527.9052 BOND = 618.9479 ANGLE = 1408.7227 DIHED = 2763.3354 1-4 NB = 778.7480 1-4 EEL = 9323.9432 VDWAALS = 10368.7529 EELEC = -116521.6720 EHBOND = 0.0000 RESTRAINT = 1731.3167 EAMBER (non-restraint) = -91259.2218 EKCMT = 7904.1788 VIRIAL = 7329.6779 VOLUME = 299235.5961 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 3240000 TIME(PS) = 6520.000 TEMP(K) = 298.88 PRESS = -121.9 Etot = -70755.2682 EKtot = 18382.1992 EPtot = -89137.4674 BOND = 596.4754 ANGLE = 1376.4553 DIHED = 2767.9220 1-4 NB = 777.5873 1-4 EEL = 9343.6495 VDWAALS = 10073.1961 EELEC = -115816.2449 EHBOND = 0.0000 RESTRAINT = 1743.4920 EAMBER (non-restraint) = -90880.9593 EKCMT = 7800.3718 VIRIAL = 8587.8347 VOLUME = 299191.6962 Density = 1.0250 ------------------------------------------------------------------------------ NSTEP = 3250000 TIME(PS) = 6540.000 TEMP(K) = 300.15 PRESS = 12.0 Etot = -71342.7010 EKtot = 18459.9844 EPtot = -89802.6854 BOND = 591.7003 ANGLE = 1413.5335 DIHED = 2781.1286 1-4 NB = 774.4264 1-4 EEL = 9326.4023 VDWAALS = 10241.3053 EELEC = -116652.2612 EHBOND = 0.0000 RESTRAINT = 1721.0795 EAMBER (non-restraint) = -91523.7648 EKCMT = 7943.1128 VIRIAL = 7865.6424 VOLUME = 299695.3619 Density = 1.0233 ------------------------------------------------------------------------------ NSTEP = 3260000 TIME(PS) = 6560.000 TEMP(K) = 296.47 PRESS = -101.8 Etot = -71345.4542 EKtot = 18233.8125 EPtot = -89579.2667 BOND = 616.1001 ANGLE = 1361.1014 DIHED = 2750.0712 1-4 NB = 791.8567 1-4 EEL = 9310.9965 VDWAALS = 10031.9134 EELEC = -116158.1847 EHBOND = 0.0000 RESTRAINT = 1716.8787 EAMBER (non-restraint) = -91296.1455 EKCMT = 7786.2609 VIRIAL = 8445.0251 VOLUME = 299837.6944 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 3270000 TIME(PS) = 6580.000 TEMP(K) = 299.94 PRESS = -10.4 Etot = -70965.4612 EKtot = 18446.8418 EPtot = -89412.3030 BOND = 637.9053 ANGLE = 1394.6701 DIHED = 2753.8174 1-4 NB = 781.6952 1-4 EEL = 9294.8149 VDWAALS = 10003.8078 EELEC = -115935.4102 EHBOND = 0.0000 RESTRAINT = 1656.3965 EAMBER (non-restraint) = -91068.6995 EKCMT = 7966.5169 VIRIAL = 8033.7904 VOLUME = 300151.5707 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 3280000 TIME(PS) = 6600.000 TEMP(K) = 301.25 PRESS = -72.8 Etot = -71013.0032 EKtot = 18527.7949 EPtot = -89540.7981 BOND = 603.7095 ANGLE = 1396.1185 DIHED = 2771.7277 1-4 NB = 782.9606 1-4 EEL = 9328.1276 VDWAALS = 10153.4698 EELEC = -116289.1349 EHBOND = 0.0000 RESTRAINT = 1712.2231 EAMBER (non-restraint) = -91253.0212 EKCMT = 7940.2310 VIRIAL = 8411.4507 VOLUME = 299951.2103 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 3290000 TIME(PS) = 6620.000 TEMP(K) = 297.88 PRESS = 142.6 Etot = -71026.8021 EKtot = 18320.2383 EPtot = -89347.0404 BOND = 606.5988 ANGLE = 1381.9618 DIHED = 2774.5594 1-4 NB = 776.7067 1-4 EEL = 9345.8569 VDWAALS = 10199.9562 EELEC = -116113.8656 EHBOND = 0.0000 RESTRAINT = 1681.1854 EAMBER (non-restraint) = -91028.2257 EKCMT = 7811.2109 VIRIAL = 6888.6334 VOLUME = 299747.7556 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 3300000 TIME(PS) = 6640.000 TEMP(K) = 295.82 PRESS = -52.8 Etot = -71094.3213 EKtot = 18193.8047 EPtot = -89288.1260 BOND = 624.0788 ANGLE = 1430.4066 DIHED = 2768.4520 1-4 NB = 793.4960 1-4 EEL = 9344.8575 VDWAALS = 10233.5943 EELEC = -116173.7938 EHBOND = 0.0000 RESTRAINT = 1690.7826 EAMBER (non-restraint) = -90978.9086 EKCMT = 7854.8738 VIRIAL = 8197.6045 VOLUME = 300690.8300 Density = 1.0199 ------------------------------------------------------------------------------ NSTEP = 3310000 TIME(PS) = 6660.000 TEMP(K) = 300.45 PRESS = 10.8 Etot = -71135.3908 EKtot = 18478.7578 EPtot = -89614.1486 BOND = 568.8138 ANGLE = 1391.4778 DIHED = 2777.3553 1-4 NB = 784.8465 1-4 EEL = 9346.4973 VDWAALS = 10319.6931 EELEC = -116473.7867 EHBOND = 0.0000 RESTRAINT = 1670.9543 EAMBER (non-restraint) = -91285.1029 EKCMT = 7855.3350 VIRIAL = 7785.2215 VOLUME = 299980.9833 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 3320000 TIME(PS) = 6680.000 TEMP(K) = 299.64 PRESS = -220.8 Etot = -70886.2754 EKtot = 18428.4707 EPtot = -89314.7461 BOND = 610.2292 ANGLE = 1417.9460 DIHED = 2756.6819 1-4 NB = 780.6777 1-4 EEL = 9325.0534 VDWAALS = 10177.7556 EELEC = -116108.0311 EHBOND = 0.0000 RESTRAINT = 1724.9411 EAMBER (non-restraint) = -91039.6872 EKCMT = 7875.7330 VIRIAL = 9304.0269 VOLUME = 299606.5745 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 3330000 TIME(PS) = 6700.000 TEMP(K) = 295.91 PRESS = 1.3 Etot = -71635.6459 EKtot = 18199.4297 EPtot = -89835.0756 BOND = 613.1221 ANGLE = 1401.8184 DIHED = 2753.6973 1-4 NB = 789.5588 1-4 EEL = 9361.6731 VDWAALS = 10301.1655 EELEC = -116773.9474 EHBOND = 0.0000 RESTRAINT = 1717.8366 EAMBER (non-restraint) = -91552.9122 EKCMT = 7818.9782 VIRIAL = 7810.6010 VOLUME = 299543.0633 Density = 1.0238 ------------------------------------------------------------------------------ NSTEP = 3340000 TIME(PS) = 6720.000 TEMP(K) = 303.12 PRESS = 34.8 Etot = -70817.3141 EKtot = 18642.4043 EPtot = -89459.7184 BOND = 607.9425 ANGLE = 1439.0652 DIHED = 2775.3211 1-4 NB = 774.7090 1-4 EEL = 9321.6400 VDWAALS = 10329.7309 EELEC = -116473.5144 EHBOND = 0.0000 RESTRAINT = 1765.3872 EAMBER (non-restraint) = -91225.1056 EKCMT = 7977.9320 VIRIAL = 7753.0335 VOLUME = 299730.6921 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 3350000 TIME(PS) = 6740.000 TEMP(K) = 300.52 PRESS = 171.3 Etot = -70709.4850 EKtot = 18482.8477 EPtot = -89192.3326 BOND = 621.7299 ANGLE = 1380.8703 DIHED = 2767.8201 1-4 NB = 780.7752 1-4 EEL = 9334.3906 VDWAALS = 10234.0604 EELEC = -116048.5078 EHBOND = 0.0000 RESTRAINT = 1736.5286 EAMBER (non-restraint) = -90928.8612 EKCMT = 7853.3567 VIRIAL = 6740.8639 VOLUME = 300795.7576 Density = 1.0195 ------------------------------------------------------------------------------ NSTEP = 3360000 TIME(PS) = 6760.000 TEMP(K) = 294.78 PRESS = 173.9 Etot = -71469.4621 EKtot = 18129.6641 EPtot = -89599.1262 BOND = 597.3966 ANGLE = 1385.0598 DIHED = 2762.5865 1-4 NB = 780.2142 1-4 EEL = 9345.1455 VDWAALS = 10250.8575 EELEC = -116399.8068 EHBOND = 0.0000 RESTRAINT = 1679.4205 EAMBER (non-restraint) = -91278.5467 EKCMT = 7672.8758 VIRIAL = 6548.2714 VOLUME = 299464.6772 Density = 1.0241 ------------------------------------------------------------------------------ NSTEP = 3370000 TIME(PS) = 6780.000 TEMP(K) = 300.38 PRESS = 197.6 Etot = -71019.5498 EKtot = 18473.9688 EPtot = -89493.5185 BOND = 584.0045 ANGLE = 1408.4986 DIHED = 2763.4530 1-4 NB = 779.8588 1-4 EEL = 9329.6382 VDWAALS = 10364.8832 EELEC = -116405.0657 EHBOND = 0.0000 RESTRAINT = 1681.2109 EAMBER (non-restraint) = -91174.7294 EKCMT = 7874.1112 VIRIAL = 6595.7087 VOLUME = 299584.5474 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 3380000 TIME(PS) = 6800.000 TEMP(K) = 298.67 PRESS = -7.8 Etot = -71345.7807 EKtot = 18368.8398 EPtot = -89714.6205 BOND = 585.4638 ANGLE = 1360.5062 DIHED = 2768.4101 1-4 NB = 776.4318 1-4 EEL = 9326.7019 VDWAALS = 9959.0594 EELEC = -116114.0997 EHBOND = 0.0000 RESTRAINT = 1622.9060 EAMBER (non-restraint) = -91337.5266 EKCMT = 7861.6993 VIRIAL = 7911.9370 VOLUME = 298089.6185 Density = 1.0288 ------------------------------------------------------------------------------ NSTEP = 3390000 TIME(PS) = 6820.000 TEMP(K) = 299.75 PRESS = -78.5 Etot = -70862.3716 EKtot = 18435.5781 EPtot = -89297.9497 BOND = 617.3014 ANGLE = 1415.6509 DIHED = 2768.3536 1-4 NB = 781.9478 1-4 EEL = 9361.2210 VDWAALS = 10145.3428 EELEC = -116079.5617 EHBOND = 0.0000 RESTRAINT = 1691.7946 EAMBER (non-restraint) = -90989.7443 EKCMT = 7870.9574 VIRIAL = 8379.8892 VOLUME = 300283.7164 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 3400000 TIME(PS) = 6840.000 TEMP(K) = 300.50 PRESS = -60.4 Etot = -71080.9649 EKtot = 18481.6816 EPtot = -89562.6465 BOND = 613.4231 ANGLE = 1395.8667 DIHED = 2766.5498 1-4 NB = 784.1540 1-4 EEL = 9344.1752 VDWAALS = 9955.0921 EELEC = -116117.3010 EHBOND = 0.0000 RESTRAINT = 1695.3936 EAMBER (non-restraint) = -91258.0401 EKCMT = 7861.9955 VIRIAL = 8251.5321 VOLUME = 298894.2653 Density = 1.0260 ------------------------------------------------------------------------------ NSTEP = 3410000 TIME(PS) = 6860.000 TEMP(K) = 297.00 PRESS = 8.0 Etot = -70809.5329 EKtot = 18266.1250 EPtot = -89075.6579 BOND = 650.1436 ANGLE = 1390.2956 DIHED = 2763.6277 1-4 NB = 778.3601 1-4 EEL = 9340.0678 VDWAALS = 9929.7830 EELEC = -115654.6121 EHBOND = 0.0000 RESTRAINT = 1726.6764 EAMBER (non-restraint) = -90802.3343 EKCMT = 7772.0715 VIRIAL = 7720.2692 VOLUME = 300013.1040 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 3420000 TIME(PS) = 6880.000 TEMP(K) = 298.22 PRESS = 214.2 Etot = -71057.0287 EKtot = 18341.0918 EPtot = -89398.1205 BOND = 599.4821 ANGLE = 1411.6506 DIHED = 2774.7486 1-4 NB = 786.0081 1-4 EEL = 9341.3739 VDWAALS = 10215.3140 EELEC = -116248.6684 EHBOND = 0.0000 RESTRAINT = 1721.9708 EAMBER (non-restraint) = -91120.0913 EKCMT = 7864.3154 VIRIAL = 6480.8817 VOLUME = 299150.1112 Density = 1.0251 ------------------------------------------------------------------------------ NSTEP = 3430000 TIME(PS) = 6900.000 TEMP(K) = 301.18 PRESS = -100.9 Etot = -71138.1405 EKtot = 18523.2578 EPtot = -89661.3983 BOND = 603.2874 ANGLE = 1398.8039 DIHED = 2772.1798 1-4 NB = 783.3552 1-4 EEL = 9366.2432 VDWAALS = 10156.8613 EELEC = -116446.2005 EHBOND = 0.0000 RESTRAINT = 1704.0715 EAMBER (non-restraint) = -91365.4698 EKCMT = 7933.0882 VIRIAL = 8586.0785 VOLUME = 299610.8584 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 3440000 TIME(PS) = 6920.000 TEMP(K) = 301.50 PRESS = 236.5 Etot = -70931.1399 EKtot = 18543.0273 EPtot = -89474.1672 BOND = 647.4423 ANGLE = 1391.9863 DIHED = 2769.0237 1-4 NB = 778.3388 1-4 EEL = 9308.0485 VDWAALS = 10162.3382 EELEC = -116260.8444 EHBOND = 0.0000 RESTRAINT = 1729.4994 EAMBER (non-restraint) = -91203.6666 EKCMT = 7930.4498 VIRIAL = 6397.6165 VOLUME = 300197.3995 Density = 1.0216 ------------------------------------------------------------------------------ NSTEP = 3450000 TIME(PS) = 6940.000 TEMP(K) = 299.73 PRESS = -40.3 Etot = -70922.1721 EKtot = 18433.9336 EPtot = -89356.1057 BOND = 624.5560 ANGLE = 1374.6468 DIHED = 2770.3505 1-4 NB = 786.3650 1-4 EEL = 9300.7860 VDWAALS = 10266.9761 EELEC = -116187.7364 EHBOND = 0.0000 RESTRAINT = 1707.9502 EAMBER (non-restraint) = -91064.0559 EKCMT = 7818.0627 VIRIAL = 8079.6367 VOLUME = 300909.0972 Density = 1.0191 ------------------------------------------------------------------------------ NSTEP = 3460000 TIME(PS) = 6960.000 TEMP(K) = 301.18 PRESS = -55.5 Etot = -71081.6498 EKtot = 18523.5566 EPtot = -89605.2064 BOND = 616.9556 ANGLE = 1401.0251 DIHED = 2781.3096 1-4 NB = 779.7117 1-4 EEL = 9305.3301 VDWAALS = 10427.9843 EELEC = -116624.2005 EHBOND = 0.0000 RESTRAINT = 1706.6777 EAMBER (non-restraint) = -91311.8842 EKCMT = 7898.8161 VIRIAL = 8258.9116 VOLUME = 300637.8528 Density = 1.0201 ------------------------------------------------------------------------------ NSTEP = 3470000 TIME(PS) = 6980.000 TEMP(K) = 300.63 PRESS = 95.1 Etot = -71088.7801 EKtot = 18489.4512 EPtot = -89578.2313 BOND = 608.1769 ANGLE = 1434.6037 DIHED = 2766.5691 1-4 NB = 786.7490 1-4 EEL = 9342.5739 VDWAALS = 10291.1720 EELEC = -116514.7983 EHBOND = 0.0000 RESTRAINT = 1706.7224 EAMBER (non-restraint) = -91284.9537 EKCMT = 7922.8455 VIRIAL = 7305.8900 VOLUME = 300339.2985 Density = 1.0211 ------------------------------------------------------------------------------ NSTEP = 3480000 TIME(PS) = 7000.000 TEMP(K) = 300.35 PRESS = 241.8 Etot = -70800.7875 EKtot = 18472.5605 EPtot = -89273.3480 BOND = 614.3700 ANGLE = 1359.6537 DIHED = 2768.7805 1-4 NB = 787.6739 1-4 EEL = 9338.3057 VDWAALS = 10282.6975 EELEC = -116129.7993 EHBOND = 0.0000 RESTRAINT = 1704.9700 EAMBER (non-restraint) = -90978.3181 EKCMT = 7841.1798 VIRIAL = 6275.1238 VOLUME = 300020.2934 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 3490000 TIME(PS) = 7020.000 TEMP(K) = 301.93 PRESS = 94.9 Etot = -70802.7614 EKtot = 18569.2402 EPtot = -89372.0016 BOND = 644.8048 ANGLE = 1382.5827 DIHED = 2761.8355 1-4 NB = 784.4214 1-4 EEL = 9345.0132 VDWAALS = 10326.4909 EELEC = -116374.8375 EHBOND = 0.0000 RESTRAINT = 1757.6874 EAMBER (non-restraint) = -91129.6890 EKCMT = 8028.2723 VIRIAL = 7413.7167 VOLUME = 299913.0843 Density = 1.0225 ------------------------------------------------------------------------------ NSTEP = 3500000 TIME(PS) = 7040.000 TEMP(K) = 301.80 PRESS = -263.1 Etot = -71050.4905 EKtot = 18561.4297 EPtot = -89611.9202 BOND = 615.5390 ANGLE = 1379.6238 DIHED = 2763.4902 1-4 NB = 783.8415 1-4 EEL = 9307.7592 VDWAALS = 10094.4309 EELEC = -116222.9045 EHBOND = 0.0000 RESTRAINT = 1666.2996 EAMBER (non-restraint) = -91278.2198 EKCMT = 7942.5953 VIRIAL = 9645.4905 VOLUME = 299725.6114 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 3510000 TIME(PS) = 7060.000 TEMP(K) = 296.88 PRESS = 5.5 Etot = -71246.1712 EKtot = 18258.6406 EPtot = -89504.8118 BOND = 608.1921 ANGLE = 1408.7708 DIHED = 2773.7685 1-4 NB = 784.8258 1-4 EEL = 9358.3850 VDWAALS = 10150.8632 EELEC = -116303.8049 EHBOND = 0.0000 RESTRAINT = 1714.1877 EAMBER (non-restraint) = -91218.9996 EKCMT = 7789.7219 VIRIAL = 7753.9142 VOLUME = 299764.0227 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 3520000 TIME(PS) = 7080.000 TEMP(K) = 302.35 PRESS = -161.3 Etot = -70968.3257 EKtot = 18595.2305 EPtot = -89563.5561 BOND = 620.9434 ANGLE = 1423.5075 DIHED = 2765.9803 1-4 NB = 781.1076 1-4 EEL = 9338.7306 VDWAALS = 10186.0145 EELEC = -116392.2545 EHBOND = 0.0000 RESTRAINT = 1712.4145 EAMBER (non-restraint) = -91275.9706 EKCMT = 7929.9777 VIRIAL = 8972.4341 VOLUME = 299267.5062 Density = 1.0247 ------------------------------------------------------------------------------ NSTEP = 3530000 TIME(PS) = 7100.000 TEMP(K) = 297.03 PRESS = 84.7 Etot = -71232.7147 EKtot = 18267.9961 EPtot = -89500.7108 BOND = 572.4101 ANGLE = 1423.4864 DIHED = 2777.5265 1-4 NB = 776.9338 1-4 EEL = 9334.4516 VDWAALS = 10208.3534 EELEC = -116341.9253 EHBOND = 0.0000 RESTRAINT = 1748.0528 EAMBER (non-restraint) = -91248.7636 EKCMT = 7783.4592 VIRIAL = 7235.1886 VOLUME = 299670.2194 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 3540000 TIME(PS) = 7120.000 TEMP(K) = 302.59 PRESS = -87.0 Etot = -70610.8491 EKtot = 18610.3711 EPtot = -89221.2202 BOND = 586.8043 ANGLE = 1395.9897 DIHED = 2762.9637 1-4 NB = 778.1648 1-4 EEL = 9329.1303 VDWAALS = 10105.7486 EELEC = -115909.0466 EHBOND = 0.0000 RESTRAINT = 1729.0250 EAMBER (non-restraint) = -90950.2452 EKCMT = 7974.2426 VIRIAL = 8538.6621 VOLUME = 300631.4462 Density = 1.0201 ------------------------------------------------------------------------------ NSTEP = 3550000 TIME(PS) = 7140.000 TEMP(K) = 300.11 PRESS = 134.4 Etot = -70824.1762 EKtot = 18457.4629 EPtot = -89281.6391 BOND = 601.4932 ANGLE = 1386.5556 DIHED = 2768.9574 1-4 NB = 779.7069 1-4 EEL = 9319.3277 VDWAALS = 10131.3735 EELEC = -115951.5608 EHBOND = 0.0000 RESTRAINT = 1682.5075 EAMBER (non-restraint) = -90964.1465 EKCMT = 7929.9541 VIRIAL = 7056.8594 VOLUME = 300823.0540 Density = 1.0194 ------------------------------------------------------------------------------ NSTEP = 3560000 TIME(PS) = 7160.000 TEMP(K) = 299.08 PRESS = 13.6 Etot = -70939.2615 EKtot = 18394.2539 EPtot = -89333.5155 BOND = 633.2502 ANGLE = 1403.1341 DIHED = 2772.3766 1-4 NB = 778.7926 1-4 EEL = 9330.5093 VDWAALS = 10329.6572 EELEC = -116262.7337 EHBOND = 0.0000 RESTRAINT = 1681.4982 EAMBER (non-restraint) = -91015.0137 EKCMT = 7887.4536 VIRIAL = 7799.0780 VOLUME = 301656.2879 Density = 1.0166 ------------------------------------------------------------------------------ NSTEP = 3570000 TIME(PS) = 7180.000 TEMP(K) = 299.64 PRESS = -147.8 Etot = -70980.0211 EKtot = 18428.3516 EPtot = -89408.3727 BOND = 625.9540 ANGLE = 1380.0149 DIHED = 2780.7969 1-4 NB = 792.1324 1-4 EEL = 9361.9888 VDWAALS = 10076.2169 EELEC = -116159.1413 EHBOND = 0.0000 RESTRAINT = 1733.6647 EAMBER (non-restraint) = -91142.0374 EKCMT = 7928.4111 VIRIAL = 8887.0128 VOLUME = 300384.7802 Density = 1.0209 ------------------------------------------------------------------------------ NSTEP = 3580000 TIME(PS) = 7200.000 TEMP(K) = 303.87 PRESS = -69.4 Etot = -70831.8349 EKtot = 18689.0273 EPtot = -89520.8622 BOND = 614.7805 ANGLE = 1399.7005 DIHED = 2783.4869 1-4 NB = 781.5292 1-4 EEL = 9339.9670 VDWAALS = 10169.2345 EELEC = -116318.6308 EHBOND = 0.0000 RESTRAINT = 1709.0699 EAMBER (non-restraint) = -91229.9321 EKCMT = 7901.8110 VIRIAL = 8351.5886 VOLUME = 299957.8979 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 3590000 TIME(PS) = 7220.000 TEMP(K) = 300.66 PRESS = -96.8 Etot = -70654.6029 EKtot = 18491.5723 EPtot = -89146.1751 BOND = 631.6249 ANGLE = 1415.8176 DIHED = 2786.6979 1-4 NB = 786.5360 1-4 EEL = 9332.0054 VDWAALS = 10065.3858 EELEC = -115889.5308 EHBOND = 0.0000 RESTRAINT = 1725.2880 EAMBER (non-restraint) = -90871.4631 EKCMT = 7852.0767 VIRIAL = 8481.2300 VOLUME = 300910.8330 Density = 1.0191 ------------------------------------------------------------------------------ NSTEP = 3600000 TIME(PS) = 7240.000 TEMP(K) = 298.33 PRESS = 31.0 Etot = -71219.9865 EKtot = 18348.0547 EPtot = -89568.0411 BOND = 587.2830 ANGLE = 1412.3535 DIHED = 2786.0734 1-4 NB = 776.7833 1-4 EEL = 9330.2815 VDWAALS = 10304.3943 EELEC = -116476.9682 EHBOND = 0.0000 RESTRAINT = 1711.7581 EAMBER (non-restraint) = -91279.7993 EKCMT = 7756.3596 VIRIAL = 7555.7183 VOLUME = 299945.8959 Density = 1.0224 ------------------------------------------------------------------------------ NSTEP = 3610000 TIME(PS) = 7260.000 TEMP(K) = 299.02 PRESS = -84.1 Etot = -70971.1629 EKtot = 18390.5723 EPtot = -89361.7352 BOND = 579.3475 ANGLE = 1379.3981 DIHED = 2766.6634 1-4 NB = 786.7156 1-4 EEL = 9364.5814 VDWAALS = 10097.2019 EELEC = -116029.2224 EHBOND = 0.0000 RESTRAINT = 1693.5793 EAMBER (non-restraint) = -91055.3144 EKCMT = 7827.5636 VIRIAL = 8373.2971 VOLUME = 300528.5512 Density = 1.0204 ------------------------------------------------------------------------------ NSTEP = 3620000 TIME(PS) = 7280.000 TEMP(K) = 302.26 PRESS = -243.7 Etot = -71175.4304 EKtot = 18589.5430 EPtot = -89764.9734 BOND = 582.2653 ANGLE = 1362.7722 DIHED = 2770.3269 1-4 NB = 781.7755 1-4 EEL = 9357.2346 VDWAALS = 10191.2215 EELEC = -116484.2875 EHBOND = 0.0000 RESTRAINT = 1673.7182 EAMBER (non-restraint) = -91438.6916 EKCMT = 7891.8544 VIRIAL = 9465.8951 VOLUME = 299101.4300 Density = 1.0253 ------------------------------------------------------------------------------ NSTEP = 3630000 TIME(PS) = 7300.000 TEMP(K) = 302.34 PRESS = -106.5 Etot = -70732.9708 EKtot = 18594.5840 EPtot = -89327.5548 BOND = 629.5935 ANGLE = 1381.9403 DIHED = 2779.1756 1-4 NB = 779.8838 1-4 EEL = 9315.4524 VDWAALS = 9970.5101 EELEC = -115921.5273 EHBOND = 0.0000 RESTRAINT = 1737.4167 EAMBER (non-restraint) = -91064.9716 EKCMT = 7953.5871 VIRIAL = 8642.7704 VOLUME = 299851.4306 Density = 1.0227 ------------------------------------------------------------------------------ NSTEP = 3640000 TIME(PS) = 7320.000 TEMP(K) = 298.95 PRESS = 74.3 Etot = -70968.2206 EKtot = 18386.4727 EPtot = -89354.6933 BOND = 628.6651 ANGLE = 1398.5689 DIHED = 2758.6225 1-4 NB = 778.5566 1-4 EEL = 9349.1592 VDWAALS = 10250.6552 EELEC = -116270.7619 EHBOND = 0.0000 RESTRAINT = 1751.8411 EAMBER (non-restraint) = -91106.5344 EKCMT = 7801.2348 VIRIAL = 7319.3364 VOLUME = 300306.5556 Density = 1.0212 ------------------------------------------------------------------------------ NSTEP = 3650000 TIME(PS) = 7340.000 TEMP(K) = 302.59 PRESS = 316.6 Etot = -70680.1311 EKtot = 18610.1738 EPtot = -89290.3050 BOND = 605.0217 ANGLE = 1416.8944 DIHED = 2783.6962 1-4 NB = 787.0954 1-4 EEL = 9326.2578 VDWAALS = 10363.5501 EELEC = -116262.2650 EHBOND = 0.0000 RESTRAINT = 1689.4444 EAMBER (non-restraint) = -90979.7494 EKCMT = 7987.1502 VIRIAL = 5930.3846 VOLUME = 300864.2737 Density = 1.0193 ------------------------------------------------------------------------------ NSTEP = 3660000 TIME(PS) = 7360.000 TEMP(K) = 300.71 PRESS = -13.9 Etot = -70824.1242 EKtot = 18494.7344 EPtot = -89318.8585 BOND = 620.7358 ANGLE = 1409.4767 DIHED = 2783.4784 1-4 NB = 776.1500 1-4 EEL = 9351.2061 VDWAALS = 10250.4704 EELEC = -116193.0780 EHBOND = 0.0000 RESTRAINT = 1682.7022 EAMBER (non-restraint) = -91001.5607 EKCMT = 7869.6280 VIRIAL = 7959.4310 VOLUME = 299522.0803 Density = 1.0239 ------------------------------------------------------------------------------ NSTEP = 3670000 TIME(PS) = 7380.000 TEMP(K) = 300.31 PRESS = -276.4 Etot = -70874.4167 EKtot = 18469.8398 EPtot = -89344.2566 BOND = 610.6452 ANGLE = 1422.4783 DIHED = 2757.3025 1-4 NB = 778.3866 1-4 EEL = 9306.6198 VDWAALS = 9982.7379 EELEC = -115948.0190 EHBOND = 0.0000 RESTRAINT = 1745.5921 EAMBER (non-restraint) = -91089.8486 EKCMT = 7874.5577 VIRIAL = 9662.7810 VOLUME = 299627.0563 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 3680000 TIME(PS) = 7400.000 TEMP(K) = 300.09 PRESS = 117.9 Etot = -71135.8108 EKtot = 18456.4785 EPtot = -89592.2893 BOND = 588.4752 ANGLE = 1421.8076 DIHED = 2772.7597 1-4 NB = 781.1039 1-4 EEL = 9311.3584 VDWAALS = 10081.5388 EELEC = -116271.9117 EHBOND = 0.0000 RESTRAINT = 1722.5787 EAMBER (non-restraint) = -91314.8680 EKCMT = 7889.7417 VIRIAL = 7126.0236 VOLUME = 300090.6880 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 3690000 TIME(PS) = 7420.000 TEMP(K) = 299.20 PRESS = 73.8 Etot = -70929.2578 EKtot = 18401.6816 EPtot = -89330.9394 BOND = 613.0748 ANGLE = 1415.6183 DIHED = 2764.1055 1-4 NB = 778.5300 1-4 EEL = 9342.2989 VDWAALS = 9953.9171 EELEC = -115946.4164 EHBOND = 0.0000 RESTRAINT = 1747.9323 EAMBER (non-restraint) = -91078.8718 EKCMT = 7942.3124 VIRIAL = 7464.2565 VOLUME = 299843.0618 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 3700000 TIME(PS) = 7440.000 TEMP(K) = 297.00 PRESS = 176.2 Etot = -71159.5577 EKtot = 18266.2734 EPtot = -89425.8312 BOND = 594.7320 ANGLE = 1401.8771 DIHED = 2755.3144 1-4 NB = 777.9888 1-4 EEL = 9349.6301 VDWAALS = 10288.6958 EELEC = -116297.0330 EHBOND = 0.0000 RESTRAINT = 1702.9636 EAMBER (non-restraint) = -91128.7948 EKCMT = 7823.0519 VIRIAL = 6684.4653 VOLUME = 299220.5478 Density = 1.0249 ------------------------------------------------------------------------------ NSTEP = 3710000 TIME(PS) = 7460.000 TEMP(K) = 299.78 PRESS = 242.3 Etot = -70871.9667 EKtot = 18437.3848 EPtot = -89309.3514 BOND = 637.5762 ANGLE = 1376.9749 DIHED = 2757.2119 1-4 NB = 772.4285 1-4 EEL = 9330.7925 VDWAALS = 10364.2465 EELEC = -116251.0046 EHBOND = 0.0000 RESTRAINT = 1702.4226 EAMBER (non-restraint) = -91011.7740 EKCMT = 7933.2526 VIRIAL = 6360.3676 VOLUME = 300659.4820 Density = 1.0200 ------------------------------------------------------------------------------ NSTEP = 3720000 TIME(PS) = 7480.000 TEMP(K) = 300.94 PRESS = 47.4 Etot = -70918.5934 EKtot = 18508.6074 EPtot = -89427.2008 BOND = 607.6610 ANGLE = 1389.6178 DIHED = 2785.6713 1-4 NB = 781.1795 1-4 EEL = 9334.1316 VDWAALS = 10154.2384 EELEC = -116215.6488 EHBOND = 0.0000 RESTRAINT = 1735.9483 EAMBER (non-restraint) = -91163.1491 EKCMT = 7826.1156 VIRIAL = 7520.3181 VOLUME = 298707.8218 Density = 1.0266 ------------------------------------------------------------------------------ NSTEP = 3730000 TIME(PS) = 7500.000 TEMP(K) = 297.61 PRESS = 30.0 Etot = -71211.5961 EKtot = 18304.0293 EPtot = -89515.6254 BOND = 577.6035 ANGLE = 1356.9926 DIHED = 2778.7168 1-4 NB = 785.9710 1-4 EEL = 9321.8547 VDWAALS = 10289.3149 EELEC = -116328.3870 EHBOND = 0.0000 RESTRAINT = 1702.3081 EAMBER (non-restraint) = -91217.9335 EKCMT = 7836.2994 VIRIAL = 7642.0239 VOLUME = 300104.5405 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 3740000 TIME(PS) = 7520.000 TEMP(K) = 299.36 PRESS = -268.3 Etot = -70954.4267 EKtot = 18411.1484 EPtot = -89365.5752 BOND = 638.6334 ANGLE = 1376.0131 DIHED = 2781.8592 1-4 NB = 784.9041 1-4 EEL = 9345.5012 VDWAALS = 9845.8806 EELEC = -115830.2503 EHBOND = 0.0000 RESTRAINT = 1691.8837 EAMBER (non-restraint) = -91057.4588 EKCMT = 7837.8951 VIRIAL = 9572.4782 VOLUME = 299383.5919 Density = 1.0243 ------------------------------------------------------------------------------ NSTEP = 3750000 TIME(PS) = 7540.000 TEMP(K) = 298.33 PRESS = 34.7 Etot = -71097.5329 EKtot = 18348.0723 EPtot = -89445.6051 BOND = 615.6661 ANGLE = 1392.4118 DIHED = 2757.3562 1-4 NB = 789.1024 1-4 EEL = 9328.4244 VDWAALS = 10122.2053 EELEC = -116162.7544 EHBOND = 0.0000 RESTRAINT = 1711.9829 EAMBER (non-restraint) = -91157.5880 EKCMT = 7814.7516 VIRIAL = 7590.1907 VOLUME = 300046.4212 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 3760000 TIME(PS) = 7560.000 TEMP(K) = 298.81 PRESS = -39.7 Etot = -71247.5765 EKtot = 18377.8555 EPtot = -89625.4320 BOND = 623.9380 ANGLE = 1405.4801 DIHED = 2796.7706 1-4 NB = 783.1221 1-4 EEL = 9348.1121 VDWAALS = 10124.3671 EELEC = -116419.5472 EHBOND = 0.0000 RESTRAINT = 1712.3252 EAMBER (non-restraint) = -91337.7571 EKCMT = 7854.3474 VIRIAL = 8111.0319 VOLUME = 299651.9360 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 3770000 TIME(PS) = 7580.000 TEMP(K) = 299.27 PRESS = -83.2 Etot = -71326.6801 EKtot = 18406.1328 EPtot = -89732.8129 BOND = 626.7285 ANGLE = 1390.5902 DIHED = 2761.1788 1-4 NB = 773.0270 1-4 EEL = 9310.7903 VDWAALS = 10115.5407 EELEC = -116374.0945 EHBOND = 0.0000 RESTRAINT = 1663.4261 EAMBER (non-restraint) = -91396.2390 EKCMT = 7813.4988 VIRIAL = 8351.1871 VOLUME = 299292.4437 Density = 1.0246 ------------------------------------------------------------------------------ NSTEP = 3780000 TIME(PS) = 7600.000 TEMP(K) = 299.73 PRESS = 34.4 Etot = -71019.8470 EKtot = 18434.3340 EPtot = -89454.1810 BOND = 601.6760 ANGLE = 1361.3911 DIHED = 2753.8236 1-4 NB = 791.5386 1-4 EEL = 9355.5456 VDWAALS = 10167.9753 EELEC = -116165.8920 EHBOND = 0.0000 RESTRAINT = 1679.7608 EAMBER (non-restraint) = -91133.9418 EKCMT = 7866.1601 VIRIAL = 7643.0059 VOLUME = 300398.5026 Density = 1.0209 ------------------------------------------------------------------------------ NSTEP = 3790000 TIME(PS) = 7620.000 TEMP(K) = 301.39 PRESS = 63.8 Etot = -71356.9615 EKtot = 18536.3477 EPtot = -89893.3092 BOND = 613.3264 ANGLE = 1366.8093 DIHED = 2768.7053 1-4 NB = 781.6737 1-4 EEL = 9328.3697 VDWAALS = 10582.9618 EELEC = -117005.8893 EHBOND = 0.0000 RESTRAINT = 1670.7339 EAMBER (non-restraint) = -91564.0431 EKCMT = 7863.5973 VIRIAL = 7450.6020 VOLUME = 299773.2111 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 3800000 TIME(PS) = 7640.000 TEMP(K) = 297.07 PRESS = 13.2 Etot = -71020.9488 EKtot = 18270.5273 EPtot = -89291.4761 BOND = 625.3445 ANGLE = 1401.7374 DIHED = 2788.8394 1-4 NB = 772.6621 1-4 EEL = 9337.6883 VDWAALS = 10073.7342 EELEC = -115994.0693 EHBOND = 0.0000 RESTRAINT = 1702.5872 EAMBER (non-restraint) = -90994.0633 EKCMT = 7846.9488 VIRIAL = 7761.2968 VOLUME = 300179.0243 Density = 1.0216 ------------------------------------------------------------------------------ NSTEP = 3810000 TIME(PS) = 7660.000 TEMP(K) = 302.20 PRESS = -151.6 Etot = -71109.0588 EKtot = 18586.0410 EPtot = -89695.0998 BOND = 638.5912 ANGLE = 1395.3475 DIHED = 2779.0071 1-4 NB = 780.9328 1-4 EEL = 9300.6511 VDWAALS = 10296.8425 EELEC = -116575.4600 EHBOND = 0.0000 RESTRAINT = 1688.9881 EAMBER (non-restraint) = -91384.0878 EKCMT = 7815.5499 VIRIAL = 8796.7123 VOLUME = 299701.2741 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 3820000 TIME(PS) = 7680.000 TEMP(K) = 300.43 PRESS = 25.9 Etot = -70794.4053 EKtot = 18477.4043 EPtot = -89271.8096 BOND = 613.6470 ANGLE = 1385.2356 DIHED = 2766.1682 1-4 NB = 769.4423 1-4 EEL = 9330.6058 VDWAALS = 10274.4777 EELEC = -116156.8986 EHBOND = 0.0000 RESTRAINT = 1745.5123 EAMBER (non-restraint) = -91017.3219 EKCMT = 7888.4348 VIRIAL = 7720.1434 VOLUME = 300798.9554 Density = 1.0195 ------------------------------------------------------------------------------ NSTEP = 3830000 TIME(PS) = 7700.000 TEMP(K) = 298.99 PRESS = 10.8 Etot = -70816.3817 EKtot = 18388.4531 EPtot = -89204.8348 BOND = 634.6972 ANGLE = 1412.0922 DIHED = 2779.8194 1-4 NB = 770.8623 1-4 EEL = 9297.4188 VDWAALS = 10086.7257 EELEC = -115961.4164 EHBOND = 0.0000 RESTRAINT = 1774.9659 EAMBER (non-restraint) = -90979.8007 EKCMT = 7964.3096 VIRIAL = 7894.4264 VOLUME = 300034.4028 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 3840000 TIME(PS) = 7720.000 TEMP(K) = 302.37 PRESS = -118.0 Etot = -70821.5592 EKtot = 18596.5430 EPtot = -89418.1022 BOND = 634.2408 ANGLE = 1380.7011 DIHED = 2761.1986 1-4 NB = 786.1729 1-4 EEL = 9321.4902 VDWAALS = 10220.0697 EELEC = -116217.7737 EHBOND = 0.0000 RESTRAINT = 1695.7983 EAMBER (non-restraint) = -91113.9005 EKCMT = 7902.2904 VIRIAL = 8668.2073 VOLUME = 300579.5308 Density = 1.0203 ------------------------------------------------------------------------------ NSTEP = 3850000 TIME(PS) = 7740.000 TEMP(K) = 300.85 PRESS = -130.6 Etot = -71284.7202 EKtot = 18503.1484 EPtot = -89787.8686 BOND = 638.5512 ANGLE = 1381.4761 DIHED = 2748.7711 1-4 NB = 782.7050 1-4 EEL = 9318.4458 VDWAALS = 10175.0635 EELEC = -116508.3454 EHBOND = 0.0000 RESTRAINT = 1675.4642 EAMBER (non-restraint) = -91463.3328 EKCMT = 7900.6332 VIRIAL = 8746.2865 VOLUME = 299850.3187 Density = 1.0227 ------------------------------------------------------------------------------ NSTEP = 3860000 TIME(PS) = 7760.000 TEMP(K) = 298.52 PRESS = 89.6 Etot = -71321.8969 EKtot = 18359.5020 EPtot = -89681.3988 BOND = 662.8595 ANGLE = 1403.7774 DIHED = 2761.6510 1-4 NB = 775.0894 1-4 EEL = 9328.6175 VDWAALS = 10482.2688 EELEC = -116775.4701 EHBOND = 0.0000 RESTRAINT = 1679.8077 EAMBER (non-restraint) = -91361.2065 EKCMT = 7850.5187 VIRIAL = 7270.0501 VOLUME = 300116.4043 Density = 1.0218 ------------------------------------------------------------------------------ NSTEP = 3870000 TIME(PS) = 7780.000 TEMP(K) = 300.85 PRESS = -46.9 Etot = -70997.3021 EKtot = 18503.1758 EPtot = -89500.4779 BOND = 587.4452 ANGLE = 1377.2841 DIHED = 2769.0358 1-4 NB = 776.3688 1-4 EEL = 9328.4671 VDWAALS = 10174.6780 EELEC = -116152.8181 EHBOND = 0.0000 RESTRAINT = 1639.0611 EAMBER (non-restraint) = -91139.5390 EKCMT = 7909.4064 VIRIAL = 8213.6090 VOLUME = 300112.1664 Density = 1.0218 ------------------------------------------------------------------------------ NSTEP = 3880000 TIME(PS) = 7800.000 TEMP(K) = 300.98 PRESS = -68.2 Etot = -70778.4018 EKtot = 18511.3086 EPtot = -89289.7104 BOND = 626.0692 ANGLE = 1374.1717 DIHED = 2781.9044 1-4 NB = 788.2136 1-4 EEL = 9363.2762 VDWAALS = 9995.4458 EELEC = -115932.9953 EHBOND = 0.0000 RESTRAINT = 1714.2041 EAMBER (non-restraint) = -91003.9145 EKCMT = 7842.3839 VIRIAL = 8284.3521 VOLUME = 300026.1500 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 3890000 TIME(PS) = 7820.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -70765.7087 EKtot = 18559.4141 EPtot = -89325.1228 BOND = 595.1318 ANGLE = 1392.4559 DIHED = 2764.0826 1-4 NB = 776.1486 1-4 EEL = 9346.3836 VDWAALS = 10137.1298 EELEC = -116019.0092 EHBOND = 0.0000 RESTRAINT = 1682.5542 EAMBER (non-restraint) = -91007.6770 EKCMT = 7942.4054 VIRIAL = 7942.0822 VOLUME = 300840.5427 Density = 1.0194 ------------------------------------------------------------------------------ NSTEP = 3900000 TIME(PS) = 7840.000 TEMP(K) = 299.92 PRESS = 36.6 Etot = -70963.2636 EKtot = 18445.5977 EPtot = -89408.8612 BOND = 621.4792 ANGLE = 1375.3659 DIHED = 2780.1223 1-4 NB = 788.2363 1-4 EEL = 9322.5042 VDWAALS = 10178.8141 EELEC = -116203.7680 EHBOND = 0.0000 RESTRAINT = 1728.3848 EAMBER (non-restraint) = -91137.2460 EKCMT = 7813.5012 VIRIAL = 7576.3015 VOLUME = 299976.3673 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 3910000 TIME(PS) = 7860.000 TEMP(K) = 298.47 PRESS = 38.1 Etot = -71212.0177 EKtot = 18356.6641 EPtot = -89568.6817 BOND = 624.4612 ANGLE = 1385.9019 DIHED = 2764.8777 1-4 NB = 784.5543 1-4 EEL = 9337.3832 VDWAALS = 10232.9925 EELEC = -116388.5446 EHBOND = 0.0000 RESTRAINT = 1689.6921 EAMBER (non-restraint) = -91258.3738 EKCMT = 7838.9855 VIRIAL = 7592.2716 VOLUME = 300111.8889 Density = 1.0218 ------------------------------------------------------------------------------ NSTEP = 3920000 TIME(PS) = 7880.000 TEMP(K) = 303.96 PRESS = 13.2 Etot = -70924.5430 EKtot = 18694.5957 EPtot = -89619.1387 BOND = 602.3563 ANGLE = 1387.2806 DIHED = 2768.1906 1-4 NB = 775.2317 1-4 EEL = 9349.4938 VDWAALS = 10207.7692 EELEC = -116410.8151 EHBOND = 0.0000 RESTRAINT = 1701.3543 EAMBER (non-restraint) = -91320.4930 EKCMT = 8018.6140 VIRIAL = 7932.9755 VOLUME = 299901.3300 Density = 1.0226 ------------------------------------------------------------------------------ NSTEP = 3930000 TIME(PS) = 7900.000 TEMP(K) = 297.39 PRESS = 205.0 Etot = -70959.0931 EKtot = 18290.1973 EPtot = -89249.2904 BOND = 625.0815 ANGLE = 1377.0119 DIHED = 2764.2415 1-4 NB = 780.8322 1-4 EEL = 9359.9253 VDWAALS = 10295.1955 EELEC = -116183.0682 EHBOND = 0.0000 RESTRAINT = 1731.4899 EAMBER (non-restraint) = -90980.7803 EKCMT = 7832.4724 VIRIAL = 6505.3368 VOLUME = 299770.6486 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 3940000 TIME(PS) = 7920.000 TEMP(K) = 300.32 PRESS = -156.5 Etot = -71069.8159 EKtot = 18470.7578 EPtot = -89540.5737 BOND = 622.8628 ANGLE = 1390.8615 DIHED = 2780.5140 1-4 NB = 777.5152 1-4 EEL = 9348.4178 VDWAALS = 10223.3497 EELEC = -116415.4146 EHBOND = 0.0000 RESTRAINT = 1731.3200 EAMBER (non-restraint) = -91271.8936 EKCMT = 7833.1076 VIRIAL = 8844.5089 VOLUME = 299261.0494 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 3950000 TIME(PS) = 7940.000 TEMP(K) = 298.50 PRESS = -61.6 Etot = -71268.6560 EKtot = 18358.6660 EPtot = -89627.3221 BOND = 635.4189 ANGLE = 1371.1298 DIHED = 2769.6545 1-4 NB = 775.2998 1-4 EEL = 9307.3969 VDWAALS = 10203.3409 EELEC = -116424.2947 EHBOND = 0.0000 RESTRAINT = 1734.7317 EAMBER (non-restraint) = -91362.0537 EKCMT = 7783.5052 VIRIAL = 8181.2608 VOLUME = 299208.4452 Density = 1.0249 ------------------------------------------------------------------------------ NSTEP = 3960000 TIME(PS) = 7960.000 TEMP(K) = 298.89 PRESS = -144.2 Etot = -71114.6069 EKtot = 18382.4180 EPtot = -89497.0248 BOND = 633.4603 ANGLE = 1409.8503 DIHED = 2765.5872 1-4 NB = 779.3612 1-4 EEL = 9325.0383 VDWAALS = 10144.3090 EELEC = -116242.3335 EHBOND = 0.0000 RESTRAINT = 1687.7025 EAMBER (non-restraint) = -91184.7273 EKCMT = 7900.2047 VIRIAL = 8834.7701 VOLUME = 300197.1544 Density = 1.0216 ------------------------------------------------------------------------------ NSTEP = 3970000 TIME(PS) = 7980.000 TEMP(K) = 301.20 PRESS = 210.2 Etot = -71044.1408 EKtot = 18524.8770 EPtot = -89569.0177 BOND = 597.9770 ANGLE = 1408.0393 DIHED = 2787.6329 1-4 NB = 785.8100 1-4 EEL = 9332.9568 VDWAALS = 10295.7522 EELEC = -116511.1976 EHBOND = 0.0000 RESTRAINT = 1734.0116 EAMBER (non-restraint) = -91303.0294 EKCMT = 7864.7908 VIRIAL = 6507.2496 VOLUME = 299052.3391 Density = 1.0255 ------------------------------------------------------------------------------ NSTEP = 3980000 TIME(PS) = 8000.000 TEMP(K) = 298.68 PRESS = 94.3 Etot = -71171.4872 EKtot = 18369.7793 EPtot = -89541.2665 BOND = 630.3643 ANGLE = 1404.5943 DIHED = 2766.5333 1-4 NB = 783.3177 1-4 EEL = 9359.8212 VDWAALS = 10287.5784 EELEC = -116475.5947 EHBOND = 0.0000 RESTRAINT = 1702.1190 EAMBER (non-restraint) = -91243.3855 EKCMT = 7875.1490 VIRIAL = 7265.3643 VOLUME = 299599.8424 Density = 1.0236 ------------------------------------------------------------------------------ NSTEP = 3990000 TIME(PS) = 8020.000 TEMP(K) = 300.09 PRESS = -49.5 Etot = -70975.1943 EKtot = 18456.0195 EPtot = -89431.2139 BOND = 609.3625 ANGLE = 1388.3805 DIHED = 2769.5465 1-4 NB = 780.6716 1-4 EEL = 9358.5428 VDWAALS = 10224.6372 EELEC = -116275.6589 EHBOND = 0.0000 RESTRAINT = 1713.3040 EAMBER (non-restraint) = -91144.5179 EKCMT = 7989.4900 VIRIAL = 8310.5540 VOLUME = 300156.0090 Density = 1.0217 ------------------------------------------------------------------------------ writing md_eq-npt.rst7_4000000 NSTEP = 4000000 TIME(PS) = 8040.000 TEMP(K) = 299.08 PRESS = 58.6 Etot = -70904.6050 EKtot = 18393.9414 EPtot = -89298.5464 BOND = 597.2597 ANGLE = 1404.9265 DIHED = 2762.8162 1-4 NB = 790.4389 1-4 EEL = 9330.3401 VDWAALS = 10263.6367 EELEC = -116170.1212 EHBOND = 0.0000 RESTRAINT = 1722.1566 EAMBER (non-restraint) = -91020.7030 EKCMT = 7811.0034 VIRIAL = 7430.7678 VOLUME = 300301.5093 Density = 1.0212 ------------------------------------------------------------------------------ NSTEP = 4010000 TIME(PS) = 8060.000 TEMP(K) = 299.90 PRESS = -228.0 Etot = -70942.8455 EKtot = 18444.8379 EPtot = -89387.6834 BOND = 615.8647 ANGLE = 1401.5179 DIHED = 2756.5053 1-4 NB = 777.7483 1-4 EEL = 9319.1141 VDWAALS = 9902.5669 EELEC = -115844.3161 EHBOND = 0.0000 RESTRAINT = 1683.3155 EAMBER (non-restraint) = -91070.9989 EKCMT = 7876.9948 VIRIAL = 9354.9404 VOLUME = 300265.1309 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 4020000 TIME(PS) = 8080.000 TEMP(K) = 299.43 PRESS = 60.4 Etot = -70928.2197 EKtot = 18415.6895 EPtot = -89343.9091 BOND = 608.6591 ANGLE = 1384.0827 DIHED = 2789.4435 1-4 NB = 781.0351 1-4 EEL = 9337.7047 VDWAALS = 10136.7436 EELEC = -116059.2083 EHBOND = 0.0000 RESTRAINT = 1677.6305 EAMBER (non-restraint) = -91021.5396 EKCMT = 7904.7404 VIRIAL = 7514.2705 VOLUME = 299173.0937 Density = 1.0251 ------------------------------------------------------------------------------ NSTEP = 4030000 TIME(PS) = 8100.000 TEMP(K) = 299.72 PRESS = 45.1 Etot = -70971.2892 EKtot = 18433.6406 EPtot = -89404.9298 BOND = 619.9742 ANGLE = 1377.0869 DIHED = 2773.9399 1-4 NB = 784.2997 1-4 EEL = 9340.3413 VDWAALS = 10242.3979 EELEC = -116280.6791 EHBOND = 0.0000 RESTRAINT = 1737.7094 EAMBER (non-restraint) = -91142.6392 EKCMT = 7889.7510 VIRIAL = 7597.3055 VOLUME = 300294.0313 Density = 1.0212 ------------------------------------------------------------------------------ NSTEP = 4040000 TIME(PS) = 8120.000 TEMP(K) = 301.49 PRESS = -132.0 Etot = -71021.8648 EKtot = 18542.5488 EPtot = -89564.4137 BOND = 599.0393 ANGLE = 1412.8918 DIHED = 2771.2749 1-4 NB = 783.9601 1-4 EEL = 9342.7140 VDWAALS = 10107.9154 EELEC = -116233.8294 EHBOND = 0.0000 RESTRAINT = 1651.6203 EAMBER (non-restraint) = -91216.0340 EKCMT = 7810.9662 VIRIAL = 8668.3069 VOLUME = 300771.0888 Density = 1.0196 ------------------------------------------------------------------------------ NSTEP = 4050000 TIME(PS) = 8140.000 TEMP(K) = 300.43 PRESS = -5.4 Etot = -70991.2078 EKtot = 18477.3711 EPtot = -89468.5789 BOND = 625.5994 ANGLE = 1359.5219 DIHED = 2781.9098 1-4 NB = 776.8803 1-4 EEL = 9367.9236 VDWAALS = 10051.2040 EELEC = -116130.1331 EHBOND = 0.0000 RESTRAINT = 1698.5151 EAMBER (non-restraint) = -91167.0940 EKCMT = 7917.6235 VIRIAL = 7952.6605 VOLUME = 298983.9621 Density = 1.0257 ------------------------------------------------------------------------------ NSTEP = 4060000 TIME(PS) = 8160.000 TEMP(K) = 300.06 PRESS = 141.2 Etot = -70995.8504 EKtot = 18454.6289 EPtot = -89450.4793 BOND = 612.7332 ANGLE = 1373.9167 DIHED = 2763.1034 1-4 NB = 777.5899 1-4 EEL = 9383.8625 VDWAALS = 10384.8448 EELEC = -116497.4086 EHBOND = 0.0000 RESTRAINT = 1750.8787 EAMBER (non-restraint) = -91201.3580 EKCMT = 7919.8414 VIRIAL = 7003.7204 VOLUME = 300391.3460 Density = 1.0209 ------------------------------------------------------------------------------ NSTEP = 4070000 TIME(PS) = 8180.000 TEMP(K) = 299.87 PRESS = -113.5 Etot = -70967.8644 EKtot = 18442.6973 EPtot = -89410.5617 BOND = 621.1426 ANGLE = 1360.8256 DIHED = 2777.8573 1-4 NB = 775.6579 1-4 EEL = 9349.4149 VDWAALS = 10333.4174 EELEC = -116343.2687 EHBOND = 0.0000 RESTRAINT = 1714.3914 EAMBER (non-restraint) = -91124.9531 EKCMT = 7943.1679 VIRIAL = 8678.7214 VOLUME = 300121.1028 Density = 1.0218 ------------------------------------------------------------------------------ NSTEP = 4080000 TIME(PS) = 8200.000 TEMP(K) = 298.95 PRESS = 116.1 Etot = -70951.8249 EKtot = 18386.2070 EPtot = -89338.0320 BOND = 663.1387 ANGLE = 1376.4031 DIHED = 2783.0783 1-4 NB = 771.4251 1-4 EEL = 9360.5983 VDWAALS = 10153.5148 EELEC = -116179.3565 EHBOND = 0.0000 RESTRAINT = 1733.1663 EAMBER (non-restraint) = -91071.1983 EKCMT = 7929.9238 VIRIAL = 7179.1371 VOLUME = 299477.7424 Density = 1.0240 ------------------------------------------------------------------------------ NSTEP = 4090000 TIME(PS) = 8220.000 TEMP(K) = 301.96 PRESS = -17.1 Etot = -70735.5933 EKtot = 18571.2168 EPtot = -89306.8101 BOND = 620.2992 ANGLE = 1409.4370 DIHED = 2772.1597 1-4 NB = 774.8346 1-4 EEL = 9308.8633 VDWAALS = 9997.6132 EELEC = -115925.3401 EHBOND = 0.0000 RESTRAINT = 1735.3231 EAMBER (non-restraint) = -91042.1332 EKCMT = 7943.9549 VIRIAL = 8054.5394 VOLUME = 300007.9994 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 4100000 TIME(PS) = 8240.000 TEMP(K) = 301.42 PRESS = 3.5 Etot = -71221.8875 EKtot = 18538.1875 EPtot = -89760.0750 BOND = 601.0260 ANGLE = 1363.3627 DIHED = 2756.7256 1-4 NB = 782.0194 1-4 EEL = 9326.9491 VDWAALS = 10154.6607 EELEC = -116436.7435 EHBOND = 0.0000 RESTRAINT = 1691.9250 EAMBER (non-restraint) = -91451.9999 EKCMT = 7851.0091 VIRIAL = 7828.2146 VOLUME = 298667.3273 Density = 1.0268 ------------------------------------------------------------------------------ NSTEP = 4110000 TIME(PS) = 8260.000 TEMP(K) = 300.03 PRESS = -31.3 Etot = -71218.7822 EKtot = 18452.5508 EPtot = -89671.3330 BOND = 605.7223 ANGLE = 1384.5725 DIHED = 2770.5354 1-4 NB = 779.4013 1-4 EEL = 9335.5868 VDWAALS = 10357.5247 EELEC = -116600.1394 EHBOND = 0.0000 RESTRAINT = 1695.4634 EAMBER (non-restraint) = -91366.7964 EKCMT = 7876.8306 VIRIAL = 8079.6139 VOLUME = 299755.4695 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 4120000 TIME(PS) = 8280.000 TEMP(K) = 299.61 PRESS = 153.7 Etot = -70851.7022 EKtot = 18426.6875 EPtot = -89278.3897 BOND = 646.4677 ANGLE = 1365.0758 DIHED = 2780.1448 1-4 NB = 789.7989 1-4 EEL = 9351.2208 VDWAALS = 10182.8532 EELEC = -116063.0052 EHBOND = 0.0000 RESTRAINT = 1669.0543 EAMBER (non-restraint) = -90947.4440 EKCMT = 7849.4703 VIRIAL = 6852.8283 VOLUME = 300389.5363 Density = 1.0209 ------------------------------------------------------------------------------ NSTEP = 4130000 TIME(PS) = 8300.000 TEMP(K) = 298.69 PRESS = -4.1 Etot = -71057.9592 EKtot = 18370.4727 EPtot = -89428.4319 BOND = 605.3872 ANGLE = 1400.5227 DIHED = 2754.9184 1-4 NB = 791.0520 1-4 EEL = 9340.2760 VDWAALS = 10062.3151 EELEC = -116101.3761 EHBOND = 0.0000 RESTRAINT = 1718.4729 EAMBER (non-restraint) = -91146.9047 EKCMT = 7853.0611 VIRIAL = 7879.8855 VOLUME = 300100.3145 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 4140000 TIME(PS) = 8320.000 TEMP(K) = 299.80 PRESS = 146.4 Etot = -71116.7944 EKtot = 18438.3105 EPtot = -89555.1049 BOND = 605.8789 ANGLE = 1378.4116 DIHED = 2774.9716 1-4 NB = 773.2972 1-4 EEL = 9335.3681 VDWAALS = 10108.6535 EELEC = -116242.0642 EHBOND = 0.0000 RESTRAINT = 1710.3784 EAMBER (non-restraint) = -91265.4833 EKCMT = 7808.1679 VIRIAL = 6860.2181 VOLUME = 299971.7844 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 4150000 TIME(PS) = 8340.000 TEMP(K) = 296.38 PRESS = -58.7 Etot = -71334.1910 EKtot = 18228.4355 EPtot = -89562.6265 BOND = 610.5930 ANGLE = 1430.1680 DIHED = 2771.0551 1-4 NB = 783.3578 1-4 EEL = 9328.4790 VDWAALS = 10300.2905 EELEC = -116503.2343 EHBOND = 0.0000 RESTRAINT = 1716.6642 EAMBER (non-restraint) = -91279.2908 EKCMT = 7765.7807 VIRIAL = 8145.5866 VOLUME = 299821.9461 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 4160000 TIME(PS) = 8360.000 TEMP(K) = 300.28 PRESS = -53.1 Etot = -70903.1127 EKtot = 18468.0430 EPtot = -89371.1557 BOND = 594.7184 ANGLE = 1417.8500 DIHED = 2785.2589 1-4 NB = 784.0303 1-4 EEL = 9341.2134 VDWAALS = 9921.8496 EELEC = -115916.6678 EHBOND = 0.0000 RESTRAINT = 1700.5915 EAMBER (non-restraint) = -91071.7471 EKCMT = 7904.2203 VIRIAL = 8247.6630 VOLUME = 299726.0040 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 4170000 TIME(PS) = 8380.000 TEMP(K) = 299.27 PRESS = -265.3 Etot = -71480.0138 EKtot = 18406.0156 EPtot = -89886.0295 BOND = 626.2850 ANGLE = 1367.6906 DIHED = 2754.5630 1-4 NB = 787.9428 1-4 EEL = 9344.1413 VDWAALS = 10185.2973 EELEC = -116695.4030 EHBOND = 0.0000 RESTRAINT = 1743.4536 EAMBER (non-restraint) = -91629.4831 EKCMT = 7855.9240 VIRIAL = 9570.9133 VOLUME = 299412.5460 Density = 1.0242 ------------------------------------------------------------------------------ NSTEP = 4180000 TIME(PS) = 8400.000 TEMP(K) = 296.11 PRESS = 42.9 Etot = -71330.5210 EKtot = 18211.5859 EPtot = -89542.1070 BOND = 588.4404 ANGLE = 1381.6335 DIHED = 2774.5068 1-4 NB = 781.8283 1-4 EEL = 9348.6247 VDWAALS = 10258.9387 EELEC = -116402.1802 EHBOND = 0.0000 RESTRAINT = 1726.1009 EAMBER (non-restraint) = -91268.2079 EKCMT = 7812.0405 VIRIAL = 7533.9352 VOLUME = 300414.8461 Density = 1.0208 ------------------------------------------------------------------------------ NSTEP = 4190000 TIME(PS) = 8420.000 TEMP(K) = 298.52 PRESS = -39.6 Etot = -71060.1641 EKtot = 18359.5996 EPtot = -89419.7637 BOND = 631.1933 ANGLE = 1404.8889 DIHED = 2775.1242 1-4 NB = 792.4774 1-4 EEL = 9340.9026 VDWAALS = 10300.9790 EELEC = -116390.5946 EHBOND = 0.0000 RESTRAINT = 1725.2655 EAMBER (non-restraint) = -91145.0292 EKCMT = 7883.5976 VIRIAL = 8140.1336 VOLUME = 299710.8273 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 4200000 TIME(PS) = 8440.000 TEMP(K) = 298.65 PRESS = -30.8 Etot = -71121.9884 EKtot = 18367.5898 EPtot = -89489.5782 BOND = 672.5913 ANGLE = 1358.4994 DIHED = 2776.7204 1-4 NB = 786.5463 1-4 EEL = 9328.7382 VDWAALS = 10191.2450 EELEC = -116351.7338 EHBOND = 0.0000 RESTRAINT = 1747.8151 EAMBER (non-restraint) = -91237.3933 EKCMT = 7810.1706 VIRIAL = 8009.5284 VOLUME = 299486.3401 Density = 1.0240 ------------------------------------------------------------------------------ NSTEP = 4210000 TIME(PS) = 8460.000 TEMP(K) = 300.12 PRESS = -99.7 Etot = -71134.7774 EKtot = 18458.3398 EPtot = -89593.1173 BOND = 602.2663 ANGLE = 1389.1378 DIHED = 2763.9234 1-4 NB = 780.9841 1-4 EEL = 9325.5061 VDWAALS = 10142.1453 EELEC = -116286.2865 EHBOND = 0.0000 RESTRAINT = 1689.2061 EAMBER (non-restraint) = -91282.3234 EKCMT = 7846.2425 VIRIAL = 8491.2072 VOLUME = 299562.9853 Density = 1.0237 ------------------------------------------------------------------------------ NSTEP = 4220000 TIME(PS) = 8480.000 TEMP(K) = 302.06 PRESS = 15.1 Etot = -70859.2326 EKtot = 18577.5527 EPtot = -89436.7853 BOND = 624.2282 ANGLE = 1406.9985 DIHED = 2767.1367 1-4 NB = 777.1734 1-4 EEL = 9333.3833 VDWAALS = 10184.4080 EELEC = -116241.9685 EHBOND = 0.0000 RESTRAINT = 1711.8551 EAMBER (non-restraint) = -91148.6404 EKCMT = 8000.7579 VIRIAL = 7903.3251 VOLUME = 299505.9071 Density = 1.0239 ------------------------------------------------------------------------------ NSTEP = 4230000 TIME(PS) = 8500.000 TEMP(K) = 301.13 PRESS = 61.9 Etot = -71107.1477 EKtot = 18520.4668 EPtot = -89627.6145 BOND = 622.8561 ANGLE = 1395.2241 DIHED = 2772.6951 1-4 NB = 778.0413 1-4 EEL = 9340.0305 VDWAALS = 10241.4470 EELEC = -116495.1735 EHBOND = 0.0000 RESTRAINT = 1717.2649 EAMBER (non-restraint) = -91344.8794 EKCMT = 7937.9099 VIRIAL = 7536.7995 VOLUME = 300098.2911 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 4240000 TIME(PS) = 8520.000 TEMP(K) = 300.55 PRESS = 133.9 Etot = -70750.8198 EKtot = 18484.3203 EPtot = -89235.1401 BOND = 607.8401 ANGLE = 1395.8031 DIHED = 2763.7352 1-4 NB = 779.8938 1-4 EEL = 9332.4716 VDWAALS = 10143.1498 EELEC = -115968.2037 EHBOND = 0.0000 RESTRAINT = 1710.1700 EAMBER (non-restraint) = -90945.3101 EKCMT = 7873.2419 VIRIAL = 7005.5285 VOLUME = 300084.5593 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 4250000 TIME(PS) = 8540.000 TEMP(K) = 299.86 PRESS = -54.4 Etot = -70937.1002 EKtot = 18442.1895 EPtot = -89379.2896 BOND = 634.2179 ANGLE = 1390.2980 DIHED = 2792.7537 1-4 NB = 788.7113 1-4 EEL = 9340.3112 VDWAALS = 10152.1542 EELEC = -116196.6266 EHBOND = 0.0000 RESTRAINT = 1718.8906 EAMBER (non-restraint) = -91098.1803 EKCMT = 7852.7860 VIRIAL = 8204.9093 VOLUME = 299964.2285 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 4260000 TIME(PS) = 8560.000 TEMP(K) = 298.86 PRESS = -12.7 Etot = -71310.4293 EKtot = 18380.3965 EPtot = -89690.8258 BOND = 626.3958 ANGLE = 1393.7005 DIHED = 2762.8734 1-4 NB = 772.9246 1-4 EEL = 9313.1409 VDWAALS = 10238.1961 EELEC = -116549.7165 EHBOND = 0.0000 RESTRAINT = 1751.6593 EAMBER (non-restraint) = -91442.4851 EKCMT = 7842.6776 VIRIAL = 7924.3729 VOLUME = 298813.5515 Density = 1.0263 ------------------------------------------------------------------------------ NSTEP = 4270000 TIME(PS) = 8580.000 TEMP(K) = 301.17 PRESS = 105.2 Etot = -70950.1594 EKtot = 18522.4668 EPtot = -89472.6262 BOND = 625.4195 ANGLE = 1394.7315 DIHED = 2769.0023 1-4 NB = 784.5164 1-4 EEL = 9316.6666 VDWAALS = 10184.6906 EELEC = -116268.9429 EHBOND = 0.0000 RESTRAINT = 1721.2899 EAMBER (non-restraint) = -91193.9161 EKCMT = 7903.9915 VIRIAL = 7223.9772 VOLUME = 299287.7123 Density = 1.0247 ------------------------------------------------------------------------------ NSTEP = 4280000 TIME(PS) = 8600.000 TEMP(K) = 299.14 PRESS = -83.1 Etot = -71259.3003 EKtot = 18398.0039 EPtot = -89657.3042 BOND = 633.2224 ANGLE = 1388.3672 DIHED = 2787.3098 1-4 NB = 772.3940 1-4 EEL = 9340.7946 VDWAALS = 10281.2844 EELEC = -116608.3274 EHBOND = 0.0000 RESTRAINT = 1747.6508 EAMBER (non-restraint) = -91404.9550 EKCMT = 7858.6875 VIRIAL = 8395.9408 VOLUME = 299329.6452 Density = 1.0245 ------------------------------------------------------------------------------ NSTEP = 4290000 TIME(PS) = 8620.000 TEMP(K) = 301.74 PRESS = 147.9 Etot = -70701.2158 EKtot = 18557.4883 EPtot = -89258.7041 BOND = 596.0651 ANGLE = 1363.8793 DIHED = 2767.6779 1-4 NB = 775.7167 1-4 EEL = 9356.9049 VDWAALS = 10150.5672 EELEC = -115960.5372 EHBOND = 0.0000 RESTRAINT = 1691.0220 EAMBER (non-restraint) = -90949.7261 EKCMT = 7955.1875 VIRIAL = 6998.0615 VOLUME = 299772.2346 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 4300000 TIME(PS) = 8640.000 TEMP(K) = 300.00 PRESS = 43.8 Etot = -71158.6678 EKtot = 18450.8320 EPtot = -89609.4998 BOND = 602.5260 ANGLE = 1390.8466 DIHED = 2779.3518 1-4 NB = 781.2886 1-4 EEL = 9362.0053 VDWAALS = 10289.8739 EELEC = -116530.5994 EHBOND = 0.0000 RESTRAINT = 1715.2075 EAMBER (non-restraint) = -91324.7072 EKCMT = 7834.8961 VIRIAL = 7551.9304 VOLUME = 298889.9050 Density = 1.0260 ------------------------------------------------------------------------------ NSTEP = 4310000 TIME(PS) = 8660.000 TEMP(K) = 298.76 PRESS = 123.2 Etot = -71203.7302 EKtot = 18374.6270 EPtot = -89578.3572 BOND = 626.8497 ANGLE = 1407.6476 DIHED = 2768.0224 1-4 NB = 784.8363 1-4 EEL = 9299.8920 VDWAALS = 10167.4183 EELEC = -116319.5044 EHBOND = 0.0000 RESTRAINT = 1686.4810 EAMBER (non-restraint) = -91264.8381 EKCMT = 7784.0483 VIRIAL = 6984.8567 VOLUME = 300425.6995 Density = 1.0208 ------------------------------------------------------------------------------ NSTEP = 4320000 TIME(PS) = 8680.000 TEMP(K) = 301.36 PRESS = 34.9 Etot = -70877.1949 EKtot = 18534.7070 EPtot = -89411.9019 BOND = 608.2511 ANGLE = 1371.2329 DIHED = 2769.3012 1-4 NB = 780.3582 1-4 EEL = 9351.6169 VDWAALS = 10271.1344 EELEC = -116216.2844 EHBOND = 0.0000 RESTRAINT = 1652.4879 EAMBER (non-restraint) = -91064.3898 EKCMT = 7939.7569 VIRIAL = 7713.8544 VOLUME = 299862.2462 Density = 1.0227 ------------------------------------------------------------------------------ NSTEP = 4330000 TIME(PS) = 8700.000 TEMP(K) = 304.21 PRESS = -55.7 Etot = -70977.0578 EKtot = 18709.7852 EPtot = -89686.8430 BOND = 604.5092 ANGLE = 1382.8435 DIHED = 2766.3450 1-4 NB = 784.0884 1-4 EEL = 9353.8938 VDWAALS = 10129.4253 EELEC = -116417.8575 EHBOND = 0.0000 RESTRAINT = 1709.9093 EAMBER (non-restraint) = -91396.7523 EKCMT = 7948.5357 VIRIAL = 8309.5254 VOLUME = 300152.4516 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 4340000 TIME(PS) = 8720.000 TEMP(K) = 298.89 PRESS = 95.9 Etot = -71271.9576 EKtot = 18382.6719 EPtot = -89654.6295 BOND = 595.3684 ANGLE = 1387.2914 DIHED = 2758.2886 1-4 NB = 783.1111 1-4 EEL = 9349.4640 VDWAALS = 10182.3856 EELEC = -116354.9083 EHBOND = 0.0000 RESTRAINT = 1644.3697 EAMBER (non-restraint) = -91298.9992 EKCMT = 7896.0828 VIRIAL = 7276.0367 VOLUME = 299324.1730 Density = 1.0245 ------------------------------------------------------------------------------ NSTEP = 4350000 TIME(PS) = 8740.000 TEMP(K) = 300.96 PRESS = 137.1 Etot = -70946.7775 EKtot = 18510.1074 EPtot = -89456.8849 BOND = 635.0285 ANGLE = 1380.9836 DIHED = 2755.7524 1-4 NB = 780.8408 1-4 EEL = 9326.4707 VDWAALS = 10342.0970 EELEC = -116376.8753 EHBOND = 0.0000 RESTRAINT = 1698.8173 EAMBER (non-restraint) = -91155.7023 EKCMT = 7847.0782 VIRIAL = 6958.8672 VOLUME = 300069.9631 Density = 1.0220 ------------------------------------------------------------------------------ NSTEP = 4360000 TIME(PS) = 8760.000 TEMP(K) = 301.08 PRESS = -6.6 Etot = -70795.5413 EKtot = 18516.9102 EPtot = -89312.4514 BOND = 625.8589 ANGLE = 1401.5395 DIHED = 2772.5224 1-4 NB = 780.4740 1-4 EEL = 9346.8609 VDWAALS = 10182.3041 EELEC = -116160.9927 EHBOND = 0.0000 RESTRAINT = 1738.9816 EAMBER (non-restraint) = -91051.4330 EKCMT = 7911.9112 VIRIAL = 7954.5424 VOLUME = 300160.0918 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 4370000 TIME(PS) = 8780.000 TEMP(K) = 301.04 PRESS = 47.3 Etot = -71179.2377 EKtot = 18514.9883 EPtot = -89694.2260 BOND = 611.7149 ANGLE = 1365.8670 DIHED = 2778.0266 1-4 NB = 768.4172 1-4 EEL = 9319.0520 VDWAALS = 10286.3454 EELEC = -116525.4617 EHBOND = 0.0000 RESTRAINT = 1701.8127 EAMBER (non-restraint) = -91396.0387 EKCMT = 7823.7688 VIRIAL = 7517.3151 VOLUME = 300034.6160 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 4380000 TIME(PS) = 8800.000 TEMP(K) = 300.39 PRESS = -99.4 Etot = -71003.9375 EKtot = 18474.7461 EPtot = -89478.6835 BOND = 625.2685 ANGLE = 1380.7821 DIHED = 2754.3441 1-4 NB = 782.2793 1-4 EEL = 9346.5410 VDWAALS = 10152.9294 EELEC = -116256.1143 EHBOND = 0.0000 RESTRAINT = 1735.2864 EAMBER (non-restraint) = -91213.9700 EKCMT = 7956.2481 VIRIAL = 8600.1243 VOLUME = 300020.6951 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 4390000 TIME(PS) = 8820.000 TEMP(K) = 299.69 PRESS = -68.5 Etot = -71026.5836 EKtot = 18431.5391 EPtot = -89458.1227 BOND = 603.8656 ANGLE = 1385.8776 DIHED = 2767.5536 1-4 NB = 780.4474 1-4 EEL = 9333.6641 VDWAALS = 10177.9066 EELEC = -116202.7981 EHBOND = 0.0000 RESTRAINT = 1695.3606 EAMBER (non-restraint) = -91153.4833 EKCMT = 7860.9184 VIRIAL = 8305.3790 VOLUME = 300394.0406 Density = 1.0209 ------------------------------------------------------------------------------ NSTEP = 4400000 TIME(PS) = 8840.000 TEMP(K) = 301.36 PRESS = 141.7 Etot = -70803.6370 EKtot = 18534.1641 EPtot = -89337.8011 BOND = 615.2058 ANGLE = 1438.0378 DIHED = 2766.0069 1-4 NB = 780.6903 1-4 EEL = 9337.6064 VDWAALS = 10282.2405 EELEC = -116276.3431 EHBOND = 0.0000 RESTRAINT = 1718.7543 EAMBER (non-restraint) = -91056.5554 EKCMT = 7853.7926 VIRIAL = 6935.0378 VOLUME = 300218.0685 Density = 1.0215 ------------------------------------------------------------------------------ NSTEP = 4410000 TIME(PS) = 8860.000 TEMP(K) = 300.88 PRESS = 133.7 Etot = -70891.5797 EKtot = 18505.2051 EPtot = -89396.7848 BOND = 632.5154 ANGLE = 1390.7554 DIHED = 2763.5823 1-4 NB = 766.9826 1-4 EEL = 9334.2390 VDWAALS = 10215.0425 EELEC = -116216.7787 EHBOND = 0.0000 RESTRAINT = 1716.8768 EAMBER (non-restraint) = -91113.6616 EKCMT = 7924.6960 VIRIAL = 7062.2635 VOLUME = 298830.5142 Density = 1.0262 ------------------------------------------------------------------------------ NSTEP = 4420000 TIME(PS) = 8880.000 TEMP(K) = 300.79 PRESS = -84.9 Etot = -71019.8851 EKtot = 18499.2305 EPtot = -89519.1156 BOND = 603.1174 ANGLE = 1394.8883 DIHED = 2767.6235 1-4 NB = 780.6383 1-4 EEL = 9341.0267 VDWAALS = 10199.5271 EELEC = -116338.1002 EHBOND = 0.0000 RESTRAINT = 1732.1634 EAMBER (non-restraint) = -91251.2790 EKCMT = 7861.9673 VIRIAL = 8412.4156 VOLUME = 300372.3359 Density = 1.0210 ------------------------------------------------------------------------------ NSTEP = 4430000 TIME(PS) = 8900.000 TEMP(K) = 299.77 PRESS = -11.1 Etot = -71315.4610 EKtot = 18436.5723 EPtot = -89752.0333 BOND = 619.6904 ANGLE = 1396.8233 DIHED = 2757.8421 1-4 NB = 777.1175 1-4 EEL = 9343.3758 VDWAALS = 10306.2334 EELEC = -116645.5069 EHBOND = 0.0000 RESTRAINT = 1692.3912 EAMBER (non-restraint) = -91444.4245 EKCMT = 7797.1536 VIRIAL = 7868.8456 VOLUME = 299537.6494 Density = 1.0238 ------------------------------------------------------------------------------ NSTEP = 4440000 TIME(PS) = 8920.000 TEMP(K) = 297.78 PRESS = 78.1 Etot = -71340.1111 EKtot = 18314.0488 EPtot = -89654.1600 BOND = 637.1366 ANGLE = 1360.5790 DIHED = 2782.2833 1-4 NB = 777.1267 1-4 EEL = 9359.0113 VDWAALS = 10235.6986 EELEC = -116509.5585 EHBOND = 0.0000 RESTRAINT = 1703.5629 EAMBER (non-restraint) = -91357.7229 EKCMT = 7846.2052 VIRIAL = 7340.3821 VOLUME = 299964.3821 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 4450000 TIME(PS) = 8940.000 TEMP(K) = 301.81 PRESS = 83.4 Etot = -70838.7821 EKtot = 18562.1406 EPtot = -89400.9227 BOND = 616.1060 ANGLE = 1360.4191 DIHED = 2764.9897 1-4 NB = 780.5991 1-4 EEL = 9314.7092 VDWAALS = 10124.8761 EELEC = -116097.0188 EHBOND = 0.0000 RESTRAINT = 1734.3970 EAMBER (non-restraint) = -91135.3197 EKCMT = 7915.5784 VIRIAL = 7375.5125 VOLUME = 299985.5198 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 4460000 TIME(PS) = 8960.000 TEMP(K) = 299.63 PRESS = -27.7 Etot = -70836.6259 EKtot = 18427.7793 EPtot = -89264.4052 BOND = 629.6154 ANGLE = 1450.4173 DIHED = 2759.8801 1-4 NB = 769.2752 1-4 EEL = 9327.8078 VDWAALS = 10056.7979 EELEC = -116028.3018 EHBOND = 0.0000 RESTRAINT = 1770.1030 EAMBER (non-restraint) = -91034.5081 EKCMT = 7889.0560 VIRIAL = 8068.9346 VOLUME = 300536.1945 Density = 1.0204 ------------------------------------------------------------------------------ NSTEP = 4470000 TIME(PS) = 8980.000 TEMP(K) = 301.66 PRESS = 44.3 Etot = -70630.9822 EKtot = 18553.0742 EPtot = -89184.0564 BOND = 626.0087 ANGLE = 1384.5254 DIHED = 2761.7693 1-4 NB = 787.7698 1-4 EEL = 9351.3533 VDWAALS = 10250.2862 EELEC = -116107.6959 EHBOND = 0.0000 RESTRAINT = 1761.9267 EAMBER (non-restraint) = -90945.9832 EKCMT = 7928.9952 VIRIAL = 7642.1932 VOLUME = 299708.2414 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 4480000 TIME(PS) = 9000.000 TEMP(K) = 298.46 PRESS = 160.8 Etot = -71060.1062 EKtot = 18355.9590 EPtot = -89416.0652 BOND = 551.5128 ANGLE = 1417.8755 DIHED = 2781.2776 1-4 NB = 783.6553 1-4 EEL = 9355.9015 VDWAALS = 10242.8135 EELEC = -116271.0972 EHBOND = 0.0000 RESTRAINT = 1721.9957 EAMBER (non-restraint) = -91138.0609 EKCMT = 7944.7969 VIRIAL = 6904.3775 VOLUME = 299711.0565 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 4490000 TIME(PS) = 9020.000 TEMP(K) = 300.95 PRESS = -140.2 Etot = -71161.7890 EKtot = 18509.3105 EPtot = -89671.0995 BOND = 584.2156 ANGLE = 1402.7801 DIHED = 2786.6076 1-4 NB = 786.2350 1-4 EEL = 9318.8296 VDWAALS = 10217.3783 EELEC = -116449.3958 EHBOND = 0.0000 RESTRAINT = 1682.2501 EAMBER (non-restraint) = -91353.3496 EKCMT = 7925.0026 VIRIAL = 8832.4597 VOLUME = 299846.7849 Density = 1.0227 ------------------------------------------------------------------------------ NSTEP = 4500000 TIME(PS) = 9040.000 TEMP(K) = 298.90 PRESS = 6.7 Etot = -71244.1680 EKtot = 18383.4238 EPtot = -89627.5919 BOND = 616.7521 ANGLE = 1367.6080 DIHED = 2765.4083 1-4 NB = 785.0663 1-4 EEL = 9326.8206 VDWAALS = 10213.6164 EELEC = -116428.1836 EHBOND = 0.0000 RESTRAINT = 1725.3201 EAMBER (non-restraint) = -91352.9119 EKCMT = 7834.1587 VIRIAL = 7790.5252 VOLUME = 300014.4873 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 4510000 TIME(PS) = 9060.000 TEMP(K) = 300.60 PRESS = 106.2 Etot = -71130.5574 EKtot = 18487.9668 EPtot = -89618.5242 BOND = 610.2037 ANGLE = 1374.2010 DIHED = 2770.2366 1-4 NB = 776.1556 1-4 EEL = 9344.4008 VDWAALS = 10203.2544 EELEC = -116381.9930 EHBOND = 0.0000 RESTRAINT = 1685.0167 EAMBER (non-restraint) = -91303.5409 EKCMT = 7971.4405 VIRIAL = 7285.2730 VOLUME = 299317.9634 Density = 1.0246 ------------------------------------------------------------------------------ NSTEP = 4520000 TIME(PS) = 9080.000 TEMP(K) = 299.96 PRESS = -165.8 Etot = -70898.2357 EKtot = 18448.4629 EPtot = -89346.6986 BOND = 628.6463 ANGLE = 1388.1371 DIHED = 2786.2703 1-4 NB = 779.1618 1-4 EEL = 9330.0273 VDWAALS = 10107.8976 EELEC = -116055.2476 EHBOND = 0.0000 RESTRAINT = 1688.4087 EAMBER (non-restraint) = -91035.1073 EKCMT = 7906.9356 VIRIAL = 8981.6367 VOLUME = 300151.9231 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 4530000 TIME(PS) = 9100.000 TEMP(K) = 301.59 PRESS = -76.5 Etot = -71088.2716 EKtot = 18548.3652 EPtot = -89636.6369 BOND = 640.6126 ANGLE = 1391.8751 DIHED = 2765.7465 1-4 NB = 788.6697 1-4 EEL = 9358.9008 VDWAALS = 10121.7372 EELEC = -116412.5790 EHBOND = 0.0000 RESTRAINT = 1708.4001 EAMBER (non-restraint) = -91345.0370 EKCMT = 7875.1002 VIRIAL = 8368.4621 VOLUME = 298529.0151 Density = 1.0273 ------------------------------------------------------------------------------ NSTEP = 4540000 TIME(PS) = 9120.000 TEMP(K) = 302.44 PRESS = 220.6 Etot = -70632.7069 EKtot = 18600.9727 EPtot = -89233.6795 BOND = 621.9456 ANGLE = 1392.2044 DIHED = 2788.4015 1-4 NB = 785.2012 1-4 EEL = 9339.5566 VDWAALS = 10255.4783 EELEC = -116168.6963 EHBOND = 0.0000 RESTRAINT = 1752.2292 EAMBER (non-restraint) = -90985.9088 EKCMT = 7937.8433 VIRIAL = 6505.9012 VOLUME = 300643.6499 Density = 1.0200 ------------------------------------------------------------------------------ NSTEP = 4550000 TIME(PS) = 9140.000 TEMP(K) = 300.83 PRESS = -165.8 Etot = -71125.3147 EKtot = 18501.9004 EPtot = -89627.2151 BOND = 607.7900 ANGLE = 1380.1660 DIHED = 2764.1263 1-4 NB = 777.4810 1-4 EEL = 9359.2120 VDWAALS = 10313.8826 EELEC = -116539.0009 EHBOND = 0.0000 RESTRAINT = 1709.1278 EAMBER (non-restraint) = -91336.3429 EKCMT = 7850.5588 VIRIAL = 8922.4473 VOLUME = 299424.9552 Density = 1.0242 ------------------------------------------------------------------------------ NSTEP = 4560000 TIME(PS) = 9160.000 TEMP(K) = 299.37 PRESS = 255.4 Etot = -71075.9983 EKtot = 18412.2344 EPtot = -89488.2327 BOND = 591.2247 ANGLE = 1382.2221 DIHED = 2765.3387 1-4 NB = 783.7501 1-4 EEL = 9345.7440 VDWAALS = 10315.5150 EELEC = -116351.0443 EHBOND = 0.0000 RESTRAINT = 1679.0171 EAMBER (non-restraint) = -91167.2497 EKCMT = 7908.2432 VIRIAL = 6254.5977 VOLUME = 299837.8257 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 4570000 TIME(PS) = 9180.000 TEMP(K) = 301.01 PRESS = 30.6 Etot = -70889.3943 EKtot = 18513.0957 EPtot = -89402.4900 BOND = 601.7325 ANGLE = 1347.5616 DIHED = 2786.4809 1-4 NB = 787.5583 1-4 EEL = 9347.9088 VDWAALS = 10065.6637 EELEC = -116041.3319 EHBOND = 0.0000 RESTRAINT = 1701.9361 EAMBER (non-restraint) = -91104.4261 EKCMT = 7962.8846 VIRIAL = 7764.8289 VOLUME = 299985.5758 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 4580000 TIME(PS) = 9200.000 TEMP(K) = 297.42 PRESS = 92.5 Etot = -71399.6251 EKtot = 18292.0293 EPtot = -89691.6544 BOND = 615.6094 ANGLE = 1400.8213 DIHED = 2756.7786 1-4 NB = 784.9459 1-4 EEL = 9349.9363 VDWAALS = 10331.7178 EELEC = -116664.8874 EHBOND = 0.0000 RESTRAINT = 1733.4237 EAMBER (non-restraint) = -91425.0781 EKCMT = 7803.5639 VIRIAL = 7203.9856 VOLUME = 300093.5707 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 4590000 TIME(PS) = 9220.000 TEMP(K) = 300.13 PRESS = -2.1 Etot = -71039.7951 EKtot = 18458.5156 EPtot = -89498.3108 BOND = 594.4658 ANGLE = 1429.7136 DIHED = 2777.4229 1-4 NB = 788.5594 1-4 EEL = 9324.1714 VDWAALS = 10406.5216 EELEC = -116480.6767 EHBOND = 0.0000 RESTRAINT = 1661.5113 EAMBER (non-restraint) = -91159.8220 EKCMT = 7819.6081 VIRIAL = 7833.2893 VOLUME = 299933.3010 Density = 1.0225 ------------------------------------------------------------------------------ NSTEP = 4600000 TIME(PS) = 9240.000 TEMP(K) = 301.67 PRESS = -14.8 Etot = -70910.2714 EKtot = 18553.3262 EPtot = -89463.5976 BOND = 663.0077 ANGLE = 1434.6006 DIHED = 2767.4308 1-4 NB = 785.2184 1-4 EEL = 9329.6829 VDWAALS = 10206.4476 EELEC = -116313.5240 EHBOND = 0.0000 RESTRAINT = 1663.5384 EAMBER (non-restraint) = -91127.1360 EKCMT = 7992.6599 VIRIAL = 8088.5018 VOLUME = 299801.6491 Density = 1.0229 ------------------------------------------------------------------------------ NSTEP = 4610000 TIME(PS) = 9260.000 TEMP(K) = 300.16 PRESS = 8.8 Etot = -71070.0104 EKtot = 18460.8965 EPtot = -89530.9069 BOND = 616.0738 ANGLE = 1361.6343 DIHED = 2771.2252 1-4 NB = 780.7021 1-4 EEL = 9328.4141 VDWAALS = 10201.6290 EELEC = -116308.2529 EHBOND = 0.0000 RESTRAINT = 1717.6674 EAMBER (non-restraint) = -91248.5743 EKCMT = 7919.7226 VIRIAL = 7862.5958 VOLUME = 300397.6044 Density = 1.0209 ------------------------------------------------------------------------------ NSTEP = 4620000 TIME(PS) = 9280.000 TEMP(K) = 299.93 PRESS = 121.7 Etot = -70842.9259 EKtot = 18446.6309 EPtot = -89289.5567 BOND = 613.2678 ANGLE = 1379.4839 DIHED = 2758.2043 1-4 NB = 781.7792 1-4 EEL = 9323.3242 VDWAALS = 10071.0702 EELEC = -115909.4137 EHBOND = 0.0000 RESTRAINT = 1692.7274 EAMBER (non-restraint) = -90982.2842 EKCMT = 8000.8458 VIRIAL = 7213.1196 VOLUME = 299760.7626 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 4630000 TIME(PS) = 9300.000 TEMP(K) = 301.29 PRESS = 16.8 Etot = -71162.8510 EKtot = 18530.0117 EPtot = -89692.8627 BOND = 613.4604 ANGLE = 1402.4846 DIHED = 2755.7590 1-4 NB = 785.9258 1-4 EEL = 9335.6220 VDWAALS = 10184.3087 EELEC = -116500.2535 EHBOND = 0.0000 RESTRAINT = 1729.8303 EAMBER (non-restraint) = -91422.6930 EKCMT = 7979.1688 VIRIAL = 7870.0976 VOLUME = 299820.3906 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 4640000 TIME(PS) = 9320.000 TEMP(K) = 298.76 PRESS = -61.1 Etot = -71012.3605 EKtot = 18374.6406 EPtot = -89387.0011 BOND = 620.7234 ANGLE = 1370.3981 DIHED = 2766.5693 1-4 NB = 780.5128 1-4 EEL = 9324.9529 VDWAALS = 10098.2048 EELEC = -116039.6197 EHBOND = 0.0000 RESTRAINT = 1691.2573 EAMBER (non-restraint) = -91078.2584 EKCMT = 7916.8221 VIRIAL = 8314.0558 VOLUME = 300866.9907 Density = 1.0193 ------------------------------------------------------------------------------ NSTEP = 4650000 TIME(PS) = 9340.000 TEMP(K) = 299.98 PRESS = 2.1 Etot = -71012.0161 EKtot = 18449.5527 EPtot = -89461.5688 BOND = 616.6724 ANGLE = 1394.3121 DIHED = 2774.1428 1-4 NB = 783.6598 1-4 EEL = 9341.8360 VDWAALS = 10000.4008 EELEC = -116098.9250 EHBOND = 0.0000 RESTRAINT = 1726.3323 EAMBER (non-restraint) = -91187.9011 EKCMT = 7813.8582 VIRIAL = 7800.1482 VOLUME = 299784.7417 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 4660000 TIME(PS) = 9360.000 TEMP(K) = 300.57 PRESS = -83.1 Etot = -70839.8167 EKtot = 18485.5703 EPtot = -89325.3870 BOND = 595.4269 ANGLE = 1376.9458 DIHED = 2764.8032 1-4 NB = 780.2560 1-4 EEL = 9330.2549 VDWAALS = 10093.0654 EELEC = -116015.8048 EHBOND = 0.0000 RESTRAINT = 1749.6656 EAMBER (non-restraint) = -91075.0527 EKCMT = 7905.6252 VIRIAL = 8443.7346 VOLUME = 300017.4981 Density = 1.0222 ------------------------------------------------------------------------------ NSTEP = 4670000 TIME(PS) = 9380.000 TEMP(K) = 296.08 PRESS = 40.4 Etot = -71222.4936 EKtot = 18209.9727 EPtot = -89432.4662 BOND = 585.8681 ANGLE = 1398.2835 DIHED = 2763.8518 1-4 NB = 783.4121 1-4 EEL = 9315.9741 VDWAALS = 10187.1086 EELEC = -116208.0799 EHBOND = 0.0000 RESTRAINT = 1741.1154 EAMBER (non-restraint) = -91173.5816 EKCMT = 7785.4977 VIRIAL = 7523.6354 VOLUME = 300439.5488 Density = 1.0207 ------------------------------------------------------------------------------ NSTEP = 4680000 TIME(PS) = 9400.000 TEMP(K) = 301.69 PRESS = -40.5 Etot = -70834.0068 EKtot = 18554.8281 EPtot = -89388.8350 BOND = 619.4659 ANGLE = 1387.4073 DIHED = 2785.6146 1-4 NB = 781.3173 1-4 EEL = 9331.8565 VDWAALS = 10221.8112 EELEC = -116257.7390 EHBOND = 0.0000 RESTRAINT = 1741.4313 EAMBER (non-restraint) = -91130.2662 EKCMT = 7896.4018 VIRIAL = 8159.3059 VOLUME = 300705.1889 Density = 1.0198 ------------------------------------------------------------------------------ NSTEP = 4690000 TIME(PS) = 9420.000 TEMP(K) = 299.11 PRESS = -27.2 Etot = -70946.0005 EKtot = 18396.0859 EPtot = -89342.0865 BOND = 609.6893 ANGLE = 1390.2700 DIHED = 2780.3326 1-4 NB = 781.1403 1-4 EEL = 9344.5408 VDWAALS = 10088.6589 EELEC = -116057.4651 EHBOND = 0.0000 RESTRAINT = 1720.7467 EAMBER (non-restraint) = -91062.8332 EKCMT = 7793.5843 VIRIAL = 7969.8573 VOLUME = 300068.9108 Density = 1.0220 ------------------------------------------------------------------------------ NSTEP = 4700000 TIME(PS) = 9440.000 TEMP(K) = 300.00 PRESS = -84.1 Etot = -71071.5210 EKtot = 18450.5352 EPtot = -89522.0562 BOND = 596.8370 ANGLE = 1371.9407 DIHED = 2755.5776 1-4 NB = 772.6315 1-4 EEL = 9356.3535 VDWAALS = 10030.5647 EELEC = -116111.2903 EHBOND = 0.0000 RESTRAINT = 1705.3291 EAMBER (non-restraint) = -91227.3853 EKCMT = 7821.9092 VIRIAL = 8367.2642 VOLUME = 300241.8926 Density = 1.0214 ------------------------------------------------------------------------------ NSTEP = 4710000 TIME(PS) = 9460.000 TEMP(K) = 300.89 PRESS = 9.1 Etot = -71039.9932 EKtot = 18505.7402 EPtot = -89545.7335 BOND = 631.3135 ANGLE = 1411.9259 DIHED = 2758.8590 1-4 NB = 781.8445 1-4 EEL = 9341.3183 VDWAALS = 10192.7725 EELEC = -116381.2227 EHBOND = 0.0000 RESTRAINT = 1717.4555 EAMBER (non-restraint) = -91263.1890 EKCMT = 7947.7709 VIRIAL = 7888.9228 VOLUME = 299472.1879 Density = 1.0240 ------------------------------------------------------------------------------ NSTEP = 4720000 TIME(PS) = 9480.000 TEMP(K) = 299.10 PRESS = 124.4 Etot = -71172.6361 EKtot = 18395.4453 EPtot = -89568.0814 BOND = 606.3107 ANGLE = 1373.0369 DIHED = 2773.7642 1-4 NB = 787.3440 1-4 EEL = 9322.7965 VDWAALS = 10250.8259 EELEC = -116375.6935 EHBOND = 0.0000 RESTRAINT = 1693.5338 EAMBER (non-restraint) = -91261.6153 EKCMT = 7875.0764 VIRIAL = 7069.4843 VOLUME = 299828.8177 Density = 1.0228 ------------------------------------------------------------------------------ NSTEP = 4730000 TIME(PS) = 9500.000 TEMP(K) = 301.10 PRESS = -63.6 Etot = -70921.6863 EKtot = 18518.1914 EPtot = -89439.8777 BOND = 613.9095 ANGLE = 1382.7289 DIHED = 2772.1045 1-4 NB = 785.0720 1-4 EEL = 9338.1485 VDWAALS = 10110.6063 EELEC = -116092.7085 EHBOND = 0.0000 RESTRAINT = 1650.2610 EAMBER (non-restraint) = -91090.1387 EKCMT = 7946.9028 VIRIAL = 8359.1232 VOLUME = 300161.0790 Density = 1.0217 ------------------------------------------------------------------------------ NSTEP = 4740000 TIME(PS) = 9520.000 TEMP(K) = 300.38 PRESS = 154.3 Etot = -70837.5556 EKtot = 18474.4180 EPtot = -89311.9736 BOND = 603.7264 ANGLE = 1368.3645 DIHED = 2778.9045 1-4 NB = 777.9963 1-4 EEL = 9349.2539 VDWAALS = 10069.4811 EELEC = -115928.8235 EHBOND = 0.0000 RESTRAINT = 1669.1232 EAMBER (non-restraint) = -90981.0968 EKCMT = 7931.2879 VIRIAL = 6932.4329 VOLUME = 299779.4858 Density = 1.0230 ------------------------------------------------------------------------------ NSTEP = 4750000 TIME(PS) = 9540.000 TEMP(K) = 298.89 PRESS = 39.5 Etot = -71007.4072 EKtot = 18382.3496 EPtot = -89389.7568 BOND = 616.4990 ANGLE = 1370.8851 DIHED = 2777.9043 1-4 NB = 784.4580 1-4 EEL = 9353.5254 VDWAALS = 10149.0606 EELEC = -116154.9096 EHBOND = 0.0000 RESTRAINT = 1712.8202 EAMBER (non-restraint) = -91102.5771 EKCMT = 7810.2497 VIRIAL = 7555.3660 VOLUME = 299233.2794 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 4760000 TIME(PS) = 9560.000 TEMP(K) = 301.20 PRESS = -199.1 Etot = -71029.7826 EKtot = 18524.7207 EPtot = -89554.5033 BOND = 612.7574 ANGLE = 1411.4241 DIHED = 2761.1858 1-4 NB = 785.0181 1-4 EEL = 9326.8510 VDWAALS = 10011.9258 EELEC = -116183.3605 EHBOND = 0.0000 RESTRAINT = 1719.6951 EAMBER (non-restraint) = -91274.1984 EKCMT = 7903.1497 VIRIAL = 9188.6021 VOLUME = 299086.5978 Density = 1.0253 ------------------------------------------------------------------------------ NSTEP = 4770000 TIME(PS) = 9580.000 TEMP(K) = 299.89 PRESS = 46.4 Etot = -71148.0750 EKtot = 18443.7051 EPtot = -89591.7801 BOND = 620.2169 ANGLE = 1399.5201 DIHED = 2781.7613 1-4 NB = 781.0649 1-4 EEL = 9339.1280 VDWAALS = 10380.0826 EELEC = -116573.6858 EHBOND = 0.0000 RESTRAINT = 1680.1318 EAMBER (non-restraint) = -91271.9119 EKCMT = 7871.8752 VIRIAL = 7571.6579 VOLUME = 299716.0465 Density = 1.0232 ------------------------------------------------------------------------------ NSTEP = 4780000 TIME(PS) = 9600.000 TEMP(K) = 301.19 PRESS = -71.0 Etot = -70980.1730 EKtot = 18523.9844 EPtot = -89504.1573 BOND = 635.5162 ANGLE = 1365.7992 DIHED = 2763.2113 1-4 NB = 781.8440 1-4 EEL = 9324.8910 VDWAALS = 10166.7860 EELEC = -116203.6390 EHBOND = 0.0000 RESTRAINT = 1661.4340 EAMBER (non-restraint) = -91165.5913 EKCMT = 7981.4708 VIRIAL = 8440.7445 VOLUME = 299661.3076 Density = 1.0234 ------------------------------------------------------------------------------ NSTEP = 4790000 TIME(PS) = 9620.000 TEMP(K) = 300.47 PRESS = -174.5 Etot = -71161.9291 EKtot = 18479.6621 EPtot = -89641.5912 BOND = 630.7417 ANGLE = 1403.7620 DIHED = 2777.0555 1-4 NB = 780.8539 1-4 EEL = 9337.4976 VDWAALS = 10036.8274 EELEC = -116302.8678 EHBOND = 0.0000 RESTRAINT = 1694.5386 EAMBER (non-restraint) = -91336.1298 EKCMT = 7899.1435 VIRIAL = 9025.6079 VOLUME = 299056.2476 Density = 1.0255 ------------------------------------------------------------------------------ NSTEP = 4800000 TIME(PS) = 9640.000 TEMP(K) = 297.69 PRESS = -16.3 Etot = -70796.1798 EKtot = 18308.6699 EPtot = -89104.8497 BOND = 622.3186 ANGLE = 1396.8875 DIHED = 2782.5694 1-4 NB = 787.9318 1-4 EEL = 9350.5085 VDWAALS = 9935.3854 EELEC = -115692.8236 EHBOND = 0.0000 RESTRAINT = 1712.3728 EAMBER (non-restraint) = -90817.2225 EKCMT = 7732.1553 VIRIAL = 7837.5317 VOLUME = 299988.9660 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 4810000 TIME(PS) = 9660.000 TEMP(K) = 302.48 PRESS = 29.0 Etot = -70994.6765 EKtot = 18603.3105 EPtot = -89597.9870 BOND = 603.3017 ANGLE = 1399.1647 DIHED = 2775.8528 1-4 NB = 778.2514 1-4 EEL = 9332.3162 VDWAALS = 10302.5915 EELEC = -116514.7016 EHBOND = 0.0000 RESTRAINT = 1725.2364 EAMBER (non-restraint) = -91323.2234 EKCMT = 8003.1381 VIRIAL = 7815.8305 VOLUME = 299147.0144 Density = 1.0251 ------------------------------------------------------------------------------ NSTEP = 4820000 TIME(PS) = 9680.000 TEMP(K) = 297.48 PRESS = 44.2 Etot = -70810.3848 EKtot = 18295.7500 EPtot = -89106.1348 BOND = 584.5826 ANGLE = 1381.1104 DIHED = 2757.5008 1-4 NB = 784.5940 1-4 EEL = 9365.0969 VDWAALS = 10150.6724 EELEC = -115847.1260 EHBOND = 0.0000 RESTRAINT = 1717.4342 EAMBER (non-restraint) = -90823.5690 EKCMT = 7767.4009 VIRIAL = 7480.9329 VOLUME = 300174.9461 Density = 1.0216 ------------------------------------------------------------------------------ NSTEP = 4830000 TIME(PS) = 9700.000 TEMP(K) = 298.77 PRESS = 217.3 Etot = -71014.2501 EKtot = 18374.8887 EPtot = -89389.1387 BOND = 610.7469 ANGLE = 1410.5942 DIHED = 2777.3936 1-4 NB = 783.9413 1-4 EEL = 9328.4917 VDWAALS = 10231.2435 EELEC = -116248.4100 EHBOND = 0.0000 RESTRAINT = 1716.8601 EAMBER (non-restraint) = -91105.9989 EKCMT = 7848.7837 VIRIAL = 6445.7698 VOLUME = 299076.5789 Density = 1.0254 ------------------------------------------------------------------------------ NSTEP = 4840000 TIME(PS) = 9720.000 TEMP(K) = 299.75 PRESS = -125.8 Etot = -71141.5897 EKtot = 18435.1113 EPtot = -89576.7010 BOND = 615.3125 ANGLE = 1378.5634 DIHED = 2759.5060 1-4 NB = 779.0051 1-4 EEL = 9305.3129 VDWAALS = 10244.8354 EELEC = -116371.2177 EHBOND = 0.0000 RESTRAINT = 1711.9813 EAMBER (non-restraint) = -91288.6824 EKCMT = 7883.5238 VIRIAL = 8697.7732 VOLUME = 299869.9850 Density = 1.0227 ------------------------------------------------------------------------------ NSTEP = 4850000 TIME(PS) = 9740.000 TEMP(K) = 299.64 PRESS = -11.2 Etot = -70935.0213 EKtot = 18428.5742 EPtot = -89363.5955 BOND = 610.2958 ANGLE = 1372.9816 DIHED = 2761.5527 1-4 NB = 788.7425 1-4 EEL = 9350.3675 VDWAALS = 9945.4461 EELEC = -115904.7606 EHBOND = 0.0000 RESTRAINT = 1711.7788 EAMBER (non-restraint) = -91075.3743 EKCMT = 7902.1043 VIRIAL = 7975.0164 VOLUME = 300252.0806 Density = 1.0214 ------------------------------------------------------------------------------ NSTEP = 4860000 TIME(PS) = 9760.000 TEMP(K) = 297.71 PRESS = -283.0 Etot = -71185.9120 EKtot = 18309.8145 EPtot = -89495.7264 BOND = 626.5316 ANGLE = 1428.8391 DIHED = 2769.6716 1-4 NB = 772.2317 1-4 EEL = 9332.2420 VDWAALS = 10040.6982 EELEC = -116159.3408 EHBOND = 0.0000 RESTRAINT = 1693.4001 EAMBER (non-restraint) = -91189.1265 EKCMT = 7832.8359 VIRIAL = 9666.3945 VOLUME = 300108.8322 Density = 1.0219 ------------------------------------------------------------------------------ NSTEP = 4870000 TIME(PS) = 9780.000 TEMP(K) = 301.05 PRESS = -28.9 Etot = -70956.1745 EKtot = 18515.4277 EPtot = -89471.6022 BOND = 615.6000 ANGLE = 1428.5542 DIHED = 2779.9935 1-4 NB = 779.8698 1-4 EEL = 9318.5826 VDWAALS = 10117.6451 EELEC = -116169.1727 EHBOND = 0.0000 RESTRAINT = 1657.3252 EAMBER (non-restraint) = -91128.9274 EKCMT = 7919.7781 VIRIAL = 8107.1212 VOLUME = 300292.0744 Density = 1.0212 ------------------------------------------------------------------------------ NSTEP = 4880000 TIME(PS) = 9800.000 TEMP(K) = 298.51 PRESS = 72.4 Etot = -70985.7344 EKtot = 18358.9395 EPtot = -89344.6739 BOND = 626.4019 ANGLE = 1395.2765 DIHED = 2776.4594 1-4 NB = 781.6879 1-4 EEL = 9370.1185 VDWAALS = 10269.2707 EELEC = -116287.6980 EHBOND = 0.0000 RESTRAINT = 1723.8093 EAMBER (non-restraint) = -91068.4832 EKCMT = 7831.7275 VIRIAL = 7363.5016 VOLUME = 299551.2492 Density = 1.0238 ------------------------------------------------------------------------------ NSTEP = 4890000 TIME(PS) = 9820.000 TEMP(K) = 301.71 PRESS = -217.7 Etot = -70962.3538 EKtot = 18556.0762 EPtot = -89518.4300 BOND = 632.8845 ANGLE = 1369.0804 DIHED = 2753.7170 1-4 NB = 774.0371 1-4 EEL = 9306.4232 VDWAALS = 10129.2969 EELEC = -116178.5410 EHBOND = 0.0000 RESTRAINT = 1694.6719 EAMBER (non-restraint) = -91213.1019 EKCMT = 7946.5242 VIRIAL = 9362.6831 VOLUME = 301226.7422 Density = 1.0181 ------------------------------------------------------------------------------ NSTEP = 4900000 TIME(PS) = 9840.000 TEMP(K) = 300.05 PRESS = 59.9 Etot = -70998.1521 EKtot = 18453.9688 EPtot = -89452.1208 BOND = 640.1296 ANGLE = 1374.7730 DIHED = 2778.4134 1-4 NB = 774.3558 1-4 EEL = 9319.3953 VDWAALS = 10320.7657 EELEC = -116356.8648 EHBOND = 0.0000 RESTRAINT = 1696.9111 EAMBER (non-restraint) = -91149.0319 EKCMT = 7869.3296 VIRIAL = 7481.4317 VOLUME = 299890.2965 Density = 1.0226 ------------------------------------------------------------------------------ NSTEP = 4910000 TIME(PS) = 9860.000 TEMP(K) = 298.60 PRESS = 196.9 Etot = -71158.3943 EKtot = 18364.6543 EPtot = -89523.0486 BOND = 619.1118 ANGLE = 1412.7663 DIHED = 2762.8432 1-4 NB = 780.6754 1-4 EEL = 9367.7084 VDWAALS = 10374.3097 EELEC = -116557.6381 EHBOND = 0.0000 RESTRAINT = 1717.1747 EAMBER (non-restraint) = -91240.2234 EKCMT = 7719.9331 VIRIAL = 6446.0350 VOLUME = 299637.1244 Density = 1.0235 ------------------------------------------------------------------------------ NSTEP = 4920000 TIME(PS) = 9880.000 TEMP(K) = 302.90 PRESS = 98.5 Etot = -70643.2606 EKtot = 18629.3828 EPtot = -89272.6434 BOND = 618.2270 ANGLE = 1421.4248 DIHED = 2781.4106 1-4 NB = 777.5256 1-4 EEL = 9318.7490 VDWAALS = 10139.8963 EELEC = -116078.4814 EHBOND = 0.0000 RESTRAINT = 1748.6046 EAMBER (non-restraint) = -91021.2480 EKCMT = 7938.6319 VIRIAL = 7300.6262 VOLUME = 299984.9716 Density = 1.0223 ------------------------------------------------------------------------------ NSTEP = 4930000 TIME(PS) = 9900.000 TEMP(K) = 301.98 PRESS = -5.6 Etot = -71163.8364 EKtot = 18572.3184 EPtot = -89736.1548 BOND = 627.4535 ANGLE = 1412.7217 DIHED = 2763.7336 1-4 NB = 785.0452 1-4 EEL = 9357.8237 VDWAALS = 10215.8369 EELEC = -116613.3149 EHBOND = 0.0000 RESTRAINT = 1714.5454 EAMBER (non-restraint) = -91450.7002 EKCMT = 7847.1832 VIRIAL = 7883.5564 VOLUME = 299255.1917 Density = 1.0248 ------------------------------------------------------------------------------ NSTEP = 4940000 TIME(PS) = 9920.000 TEMP(K) = 295.68 PRESS = -51.5 Etot = -71214.9817 EKtot = 18184.9590 EPtot = -89399.9407 BOND = 600.9890 ANGLE = 1410.9787 DIHED = 2763.0962 1-4 NB = 789.3790 1-4 EEL = 9361.3876 VDWAALS = 10223.2488 EELEC = -116212.6898 EHBOND = 0.0000 RESTRAINT = 1663.6699 EAMBER (non-restraint) = -91063.6106 EKCMT = 7792.9759 VIRIAL = 8126.8076 VOLUME = 300058.1945 Density = 1.0220 ------------------------------------------------------------------------------ NSTEP = 4950000 TIME(PS) = 9940.000 TEMP(K) = 298.20 PRESS = -26.7 Etot = -71124.2024 EKtot = 18340.1289 EPtot = -89464.3313 BOND = 645.9511 ANGLE = 1356.4567 DIHED = 2761.9358 1-4 NB = 782.2689 1-4 EEL = 9357.4354 VDWAALS = 10090.6545 EELEC = -116173.5729 EHBOND = 0.0000 RESTRAINT = 1714.5392 EAMBER (non-restraint) = -91178.8705 EKCMT = 7844.7049 VIRIAL = 8017.6995 VOLUME = 299751.0349 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 4960000 TIME(PS) = 9960.000 TEMP(K) = 298.35 PRESS = 36.3 Etot = -71236.2107 EKtot = 18349.3320 EPtot = -89585.5427 BOND = 640.4927 ANGLE = 1376.8887 DIHED = 2767.5533 1-4 NB = 781.5448 1-4 EEL = 9329.8506 VDWAALS = 10228.7529 EELEC = -116433.6118 EHBOND = 0.0000 RESTRAINT = 1722.9862 EAMBER (non-restraint) = -91308.5289 EKCMT = 7803.5534 VIRIAL = 7568.5515 VOLUME = 300124.8275 Density = 1.0218 ------------------------------------------------------------------------------ NSTEP = 4970000 TIME(PS) = 9980.000 TEMP(K) = 298.81 PRESS = 104.9 Etot = -71257.7795 EKtot = 18377.6992 EPtot = -89635.4787 BOND = 609.1884 ANGLE = 1404.1397 DIHED = 2782.2936 1-4 NB = 774.7615 1-4 EEL = 9372.6519 VDWAALS = 10102.3514 EELEC = -116401.6209 EHBOND = 0.0000 RESTRAINT = 1720.7557 EAMBER (non-restraint) = -91356.2344 EKCMT = 7861.6839 VIRIAL = 7181.6726 VOLUME = 300127.0481 Density = 1.0218 ------------------------------------------------------------------------------ NSTEP = 4980000 TIME(PS) = 10000.000 TEMP(K) = 300.25 PRESS = 12.5 Etot = -71028.4419 EKtot = 18465.9277 EPtot = -89494.3696 BOND = 623.3268 ANGLE = 1427.7938 DIHED = 2790.1088 1-4 NB = 781.1480 1-4 EEL = 9286.1343 VDWAALS = 10139.1018 EELEC = -116243.5933 EHBOND = 0.0000 RESTRAINT = 1701.6102 EAMBER (non-restraint) = -91195.9798 EKCMT = 8010.7147 VIRIAL = 7929.8951 VOLUME = 300043.6108 Density = 1.0221 ------------------------------------------------------------------------------ NSTEP = 4990000 TIME(PS) = 10020.000 TEMP(K) = 302.21 PRESS = -12.5 Etot = -70765.2786 EKtot = 18586.8965 EPtot = -89352.1751 BOND = 608.7743 ANGLE = 1376.6193 DIHED = 2772.1191 1-4 NB = 782.6236 1-4 EEL = 9351.6060 VDWAALS = 10147.1833 EELEC = -116091.3692 EHBOND = 0.0000 RESTRAINT = 1700.2683 EAMBER (non-restraint) = -91052.4434 EKCMT = 7981.3771 VIRIAL = 8061.7958 VOLUME = 299056.7826 Density = 1.0255 ------------------------------------------------------------------------------ writing md_eq-npt.rst7_5000000 NSTEP = 5000000 TIME(PS) = 10040.000 TEMP(K) = 299.92 PRESS = 118.1 Etot = -70713.3281 EKtot = 18446.0977 EPtot = -89159.4258 BOND = 635.5968 ANGLE = 1413.9885 DIHED = 2778.3979 1-4 NB = 777.2267 1-4 EEL = 9332.7553 VDWAALS = 10102.8732 EELEC = -115906.0024 EHBOND = 0.0000 RESTRAINT = 1705.7382 EAMBER (non-restraint) = -90865.1640 EKCMT = 7817.5430 VIRIAL = 7053.9405 VOLUME = 299582.3394 Density = 1.0237 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 5000000 TIME(PS) = 10040.000 TEMP(K) = 299.92 PRESS = 6.7 Etot = -71040.0066 EKtot = 18445.9977 EPtot = -89486.0043 BOND = 614.7928 ANGLE = 1390.5024 DIHED = 2770.8199 1-4 NB = 781.3472 1-4 EEL = 9338.5367 VDWAALS = 10199.1570 EELEC = -116288.5942 EHBOND = 0.0000 RESTRAINT = 1707.4339 EAMBER (non-restraint) = -91193.4382 EKCMT = 7880.3333 VIRIAL = 7836.8759 VOLUME = 299882.5443 Density = 1.0226 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 5000000 TIME(PS) = 10040.000 TEMP(K) = 1.62 PRESS = 116.8 Etot = 176.3366 EKtot = 99.6937 EPtot = 152.1936 BOND = 17.7233 ANGLE = 21.1741 DIHED = 9.9808 1-4 NB = 5.4540 1-4 EEL = 18.2976 VDWAALS = 121.7371 EELEC = 212.1283 EHBOND = 0.0000 RESTRAINT = 27.1201 EAMBER (non-restraint) = 125.0736 EKCMT = 62.8002 VIRIAL = 760.8574 VOLUME = 561.3167 Density = 0.0019 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 11985.74 90.30 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 37.81 0.28 | RunMD 1243.95 9.37 | Other 6.17 0.05 | ------------------------------ | Total 13273.67 | 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 4.00 0.03 | --------------------------------- | Total 4.00 0.03 | 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 10000 steps: | Elapsed(s) = 26.74 Per Step(ms) = 2.67 | ns/day = 64.62 seconds/ns = 1337.03 | | Average timings for all steps: | Elapsed(s) = 13263.12 Per Step(ms) = 2.65 | ns/day = 65.14 seconds/ns = 1326.31 | ----------------------------------------------------- | Setup CPU time: 1.15 seconds | NonSetup CPU time: 13273.67 seconds | Total CPU time: 13274.82 seconds 3.69 hours | Setup wall time: 1 seconds | NonSetup wall time: 13263 seconds | Total wall time: 13264 seconds 3.68 hours