------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 08/17/2004 at 15:06:48 [-O]verwriting output File Assignments: | MDIN: md_qmmm.in | MDOUT: md_qmmm.out |INPCRD: NMA_min_qmmm.crd | PARM: NMA.prmtop |RESTRT: NMA_md_qmmm.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: NMA_md_qmmm.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 300K constant temp QMMMMD &cntrl imin=0, ntb=0 cut=20, fcap=1.5, tempi=300.0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=1000, dt=0.001, ntpr=1, ntwx=1, ifqt=1, nqt=12, idc=0, / 1 2 3 4 5 6 7 8 9 10 11 12 END END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 08/13/04 Time = 16:17:36 NATOM = 1239 NTYPES = 9 NBONH = 1234 MBONA = 4 NTHETH = 14 MTHETA = 4 NPHIH = 21 MPHIA = 3 NHPARM = 0 NPARM = 0 NNB = 1682 NRES = 411 NBONA = 4 NTHETA = 4 NPHIA = 3 NUMBND = 9 NUMANG = 10 NPTRA = 7 NATYP = 9 NPHB = 1 IFBOX = 0 NMXRS = 6 IFCAP = 1 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 30946 | Hollerith 9347 | Integer 46683 | Max Pairs 766941 | Max Rstack 62390 | Max Istack 6195 | Total 3968 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 1, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 20.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Water cap: ivcap = 0, natcap = 12 fcap = 1.50000, cutcap = 15.00000 xcap = 2.71135, ycap = 1.22332, zcap = -1.12736 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 409 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NB-update: NPAIRS = 653004 HBPAIR = 283680 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 305.74 PRESS = 0.0 Etot = -3525.1146 EKtot = 1127.3405 EPtot = -4652.4551 BOND = 343.7005 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 982.1865 EELEC = -5917.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.1920 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 305.75 PRESS = 0.0 Etot = -3525.0931 EKtot = 1127.3620 EPtot = -4652.4551 BOND = 343.7005 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 982.1865 EELEC = -5917.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.1920 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 256.06 PRESS = 0.0 Etot = -3468.8047 EKtot = 944.1412 EPtot = -4412.9459 BOND = 580.9662 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 984.4708 EELEC = -5918.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.1884 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 232.57 PRESS = 0.0 Etot = -3476.1863 EKtot = 857.5484 EPtot = -4333.7347 BOND = 649.3073 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 987.7195 EELEC = -5912.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8544 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 233.12 PRESS = 0.0 Etot = -3496.2063 EKtot = 859.5734 EPtot = -4355.7798 BOND = 604.5540 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 991.7148 EELEC = -5895.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1607 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 213.10 PRESS = 0.0 Etot = -3456.9697 EKtot = 785.7563 EPtot = -4242.7260 BOND = 685.9680 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 996.4180 EELEC = -5869.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8434 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 237.58 PRESS = 0.0 Etot = -3502.0112 EKtot = 876.0057 EPtot = -4378.0169 BOND = 513.5993 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1001.7339 EELEC = -5837.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5145 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 206.88 PRESS = 0.0 Etot = -3471.9817 EKtot = 762.8207 EPtot = -4234.8024 BOND = 616.6378 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1007.7231 EELEC = -5804.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2182 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 191.01 PRESS = 0.0 Etot = -3454.1503 EKtot = 704.2974 EPtot = -4158.4477 BOND = 645.4796 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1014.3218 EELEC = -5765.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7930 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 227.78 PRESS = 0.0 Etot = -3510.5571 EKtot = 839.8817 EPtot = -4350.4388 BOND = 398.2392 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1021.5451 EELEC = -5717.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.8063 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 190.01 PRESS = 0.0 Etot = -3465.6641 EKtot = 700.6131 EPtot = -4166.2772 BOND = 528.7577 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1029.2383 EELEC = -5669.5299 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7432 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 165.89 PRESS = 0.0 Etot = -3476.0145 EKtot = 611.6763 EPtot = -4087.6907 BOND = 560.5855 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1037.3171 EELEC = -5628.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8437 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 147.17 PRESS = 0.0 Etot = -3483.4691 EKtot = 542.6386 EPtot = -4026.1077 BOND = 585.3830 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1045.5054 EELEC = -5599.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2952 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 129.06 PRESS = 0.0 Etot = -3443.3783 EKtot = 475.8642 EPtot = -3919.2425 BOND = 666.0229 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1053.8793 EELEC = -5582.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2442 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 182.66 PRESS = 0.0 Etot = -3501.4944 EKtot = 673.5161 EPtot = -4175.0105 BOND = 392.1598 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1062.4273 EELEC = -5574.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4434 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 172.60 PRESS = 0.0 Etot = -3477.4353 EKtot = 636.4293 EPtot = -4113.8646 BOND = 447.7169 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1071.1155 EELEC = -5576.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7117 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 150.17 PRESS = 0.0 Etot = -3452.3011 EKtot = 553.7074 EPtot = -4006.0085 BOND = 562.0417 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1079.7078 EELEC = -5591.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8572 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 176.23 PRESS = 0.0 Etot = -3495.5680 EKtot = 649.8053 EPtot = -4145.3733 BOND = 438.1292 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1087.9883 EELEC = -5616.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8736 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 158.18 PRESS = 0.0 Etot = -3455.0063 EKtot = 583.2333 EPtot = -4038.2396 BOND = 567.9839 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1095.8597 EELEC = -5648.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1707 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 168.46 PRESS = 0.0 Etot = -3478.4319 EKtot = 621.1512 EPtot = -4099.5831 BOND = 530.6519 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1103.2999 EELEC = -5681.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9711 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 157.02 PRESS = 0.0 Etot = -3482.1893 EKtot = 578.9785 EPtot = -4061.1678 BOND = 594.8295 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1110.3689 EELEC = -5714.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.0061 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.021 TEMP(K) = 129.50 PRESS = 0.0 Etot = -3434.5346 EKtot = 477.5074 EPtot = -3912.0419 BOND = 769.5517 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1116.6453 EELEC = -5745.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.8809 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.022 TEMP(K) = 187.93 PRESS = 0.0 Etot = -3490.5051 EKtot = 692.9562 EPtot = -4183.4614 BOND = 519.4593 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1122.1031 EELEC = -5771.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3708 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.023 TEMP(K) = 199.45 PRESS = 0.0 Etot = -3473.2091 EKtot = 735.4079 EPtot = -4208.6171 BOND = 512.4161 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1126.8320 EELEC = -5794.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2460 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.024 TEMP(K) = 183.61 PRESS = 0.0 Etot = -3451.8127 EKtot = 677.0174 EPtot = -4128.8301 BOND = 602.5883 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1130.8404 EELEC = -5809.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1018 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.025 TEMP(K) = 185.81 PRESS = 0.0 Etot = -3482.9624 EKtot = 685.1111 EPtot = -4168.0735 BOND = 559.2477 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1134.0968 EELEC = -5808.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3526 ------------------------------------------------------------------------------ NB-update: NPAIRS = 653067 HBPAIR = 283708 NSTEP = 26 TIME(PS) = 0.026 TEMP(K) = 153.38 PRESS = 0.0 Etot = -3435.7152 EKtot = 565.5297 EPtot = -4001.2449 BOND = 711.6784 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1136.2579 EELEC = -5795.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8378 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.027 TEMP(K) = 180.23 PRESS = 0.0 Etot = -3467.9051 EKtot = 664.5373 EPtot = -4132.4424 BOND = 557.7691 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1137.5741 EELEC = -5773.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9984 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.028 TEMP(K) = 187.11 PRESS = 0.0 Etot = -3478.2989 EKtot = 689.9037 EPtot = -4168.2026 BOND = 501.6187 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1137.9341 EELEC = -5754.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.4747 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.029 TEMP(K) = 150.55 PRESS = 0.0 Etot = -3425.1542 EKtot = 555.1074 EPtot = -3980.2616 BOND = 672.3110 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1137.4561 EELEC = -5737.6121 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.4165 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.030 TEMP(K) = 183.62 PRESS = 0.0 Etot = -3468.7405 EKtot = 677.0664 EPtot = -4145.8069 BOND = 488.4627 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1136.3156 EELEC = -5719.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.4891 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.031 TEMP(K) = 189.93 PRESS = 0.0 Etot = -3448.6969 EKtot = 700.3052 EPtot = -4149.0021 BOND = 471.8532 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1134.4300 EELEC = -5704.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.1559 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.032 TEMP(K) = 190.06 PRESS = 0.0 Etot = -3440.2481 EKtot = 700.8034 EPtot = -4141.0515 BOND = 477.8632 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1131.8200 EELEC = -5699.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.2821 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.033 TEMP(K) = 189.87 PRESS = 0.0 Etot = -3470.8413 EKtot = 700.0930 EPtot = -4170.9344 BOND = 457.9667 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1128.4307 EELEC = -5705.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.4879 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.034 TEMP(K) = 135.65 PRESS = 0.0 Etot = -3412.5885 EKtot = 500.1593 EPtot = -3912.7477 BOND = 732.3435 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1124.2444 EELEC = -5717.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7594 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.035 TEMP(K) = 158.96 PRESS = 0.0 Etot = -3444.6309 EKtot = 586.1223 EPtot = -4030.7531 BOND = 624.3402 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1119.2671 EELEC = -5722.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2011 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.036 TEMP(K) = 186.85 PRESS = 0.0 Etot = -3462.2433 EKtot = 688.9488 EPtot = -4151.1921 BOND = 507.2152 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1113.5709 EELEC = -5719.0193 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9590 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.037 TEMP(K) = 167.08 PRESS = 0.0 Etot = -3420.7373 EKtot = 616.0550 EPtot = -4036.7923 BOND = 626.3966 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1107.4219 EELEC = -5716.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9928 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.038 TEMP(K) = 184.44 PRESS = 0.0 Etot = -3459.4208 EKtot = 680.0833 EPtot = -4139.5041 BOND = 529.1536 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1100.9068 EELEC = -5714.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7809 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.039 TEMP(K) = 168.33 PRESS = 0.0 Etot = -3430.2003 EKtot = 620.6566 EPtot = -4050.8570 BOND = 621.2810 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1094.1998 EELEC = -5711.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7163 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.040 TEMP(K) = 175.96 PRESS = 0.0 Etot = -3429.8174 EKtot = 648.8000 EPtot = -4078.6174 BOND = 591.6744 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1087.1710 EELEC = -5703.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8111 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 0.041 TEMP(K) = 195.50 PRESS = 0.0 Etot = -3470.2235 EKtot = 720.8445 EPtot = -4191.0680 BOND = 470.7949 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1079.9969 EELEC = -5689.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7706 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 0.042 TEMP(K) = 143.09 PRESS = 0.0 Etot = -3412.1857 EKtot = 527.5950 EPtot = -3939.7807 BOND = 710.6027 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1072.7573 EELEC = -5670.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.3428 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 0.043 TEMP(K) = 150.79 PRESS = 0.0 Etot = -3434.0242 EKtot = 556.0074 EPtot = -3990.0316 BOND = 643.3229 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1065.5800 EELEC = -5646.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7637 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 0.044 TEMP(K) = 175.85 PRESS = 0.0 Etot = -3446.8050 EKtot = 648.3932 EPtot = -4095.1982 BOND = 516.6588 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1058.5618 EELEC = -5617.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3495 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 0.045 TEMP(K) = 176.73 PRESS = 0.0 Etot = -3416.7164 EKtot = 651.6497 EPtot = -4068.3661 BOND = 523.1469 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1051.8062 EELEC = -5590.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2866 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 0.046 TEMP(K) = 200.38 PRESS = 0.0 Etot = -3459.3312 EKtot = 738.8482 EPtot = -4198.1794 BOND = 378.0608 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1045.3514 EELEC = -5568.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9835 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 0.047 TEMP(K) = 162.96 PRESS = 0.0 Etot = -3419.0653 EKtot = 600.8558 EPtot = -4019.9211 BOND = 551.5583 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1038.9829 EELEC = -5556.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.4858 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 0.048 TEMP(K) = 157.09 PRESS = 0.0 Etot = -3413.3697 EKtot = 579.2110 EPtot = -3992.5807 BOND = 584.0103 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1032.6199 EELEC = -5554.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8115 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 0.049 TEMP(K) = 190.65 PRESS = 0.0 Etot = -3456.7559 EKtot = 702.9704 EPtot = -4159.7263 BOND = 430.6225 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1026.2360 EELEC = -5560.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8188 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 161.03 PRESS = 0.0 Etot = -3408.2508 EKtot = 593.7518 EPtot = -4002.0026 BOND = 611.9628 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1019.8749 EELEC = -5578.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6084 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651879 HBPAIR = 283180 NSTEP = 51 TIME(PS) = 0.051 TEMP(K) = 164.58 PRESS = 0.0 Etot = -3428.6370 EKtot = 606.8287 EPtot = -4035.4658 BOND = 603.2025 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1013.4569 EELEC = -5597.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4672 ------------------------------------------------------------------------------ NSTEP = 52 TIME(PS) = 0.052 TEMP(K) = 168.17 PRESS = 0.0 Etot = -3430.5132 EKtot = 620.0859 EPtot = -4050.5991 BOND = 604.7918 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1007.1038 EELEC = -5608.8299 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.6647 ------------------------------------------------------------------------------ NSTEP = 53 TIME(PS) = 0.053 TEMP(K) = 169.90 PRESS = 0.0 Etot = -3403.9679 EKtot = 626.4515 EPtot = -4030.4194 BOND = 631.9087 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1000.9316 EELEC = -5609.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9437 ------------------------------------------------------------------------------ NSTEP = 54 TIME(PS) = 0.054 TEMP(K) = 211.29 PRESS = 0.0 Etot = -3455.9897 EKtot = 779.0674 EPtot = -4235.0570 BOND = 424.7047 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 994.9861 EELEC = -5600.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5151 ------------------------------------------------------------------------------ NSTEP = 55 TIME(PS) = 0.055 TEMP(K) = 175.07 PRESS = 0.0 Etot = -3419.5862 EKtot = 645.5228 EPtot = -4065.1090 BOND = 591.0830 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 989.2774 EELEC = -5591.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2141 ------------------------------------------------------------------------------ NSTEP = 56 TIME(PS) = 0.056 TEMP(K) = 151.39 PRESS = 0.0 Etot = -3410.8826 EKtot = 558.2178 EPtot = -3969.1005 BOND = 680.7595 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 983.5829 EELEC = -5580.1029 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3400 ------------------------------------------------------------------------------ NSTEP = 57 TIME(PS) = 0.057 TEMP(K) = 175.79 PRESS = 0.0 Etot = -3447.2811 EKtot = 648.1928 EPtot = -4095.4740 BOND = 542.9564 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 977.8930 EELEC = -5563.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.0395 ------------------------------------------------------------------------------ NSTEP = 58 TIME(PS) = 0.058 TEMP(K) = 166.24 PRESS = 0.0 Etot = -3408.1366 EKtot = 612.9676 EPtot = -4021.1042 BOND = 604.0836 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 972.2584 EELEC = -5543.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0340 ------------------------------------------------------------------------------ NSTEP = 59 TIME(PS) = 0.059 TEMP(K) = 187.87 PRESS = 0.0 Etot = -3438.2160 EKtot = 692.7237 EPtot = -4130.9397 BOND = 481.4597 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 966.7873 EELEC = -5523.4781 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7086 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 0.060 TEMP(K) = 177.85 PRESS = 0.0 Etot = -3429.6884 EKtot = 655.7754 EPtot = -4085.4639 BOND = 517.3072 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 961.6479 EELEC = -5507.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7287 ------------------------------------------------------------------------------ NSTEP = 61 TIME(PS) = 0.061 TEMP(K) = 159.82 PRESS = 0.0 Etot = -3394.4170 EKtot = 589.3033 EPtot = -3983.7203 BOND = 609.4877 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 956.8871 EELEC = -5493.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6735 ------------------------------------------------------------------------------ NSTEP = 62 TIME(PS) = 0.062 TEMP(K) = 203.18 PRESS = 0.0 Etot = -3447.2309 EKtot = 749.1721 EPtot = -4196.4030 BOND = 386.0656 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 952.3968 EELEC = -5478.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2843 ------------------------------------------------------------------------------ NSTEP = 63 TIME(PS) = 0.063 TEMP(K) = 185.23 PRESS = 0.0 Etot = -3416.5749 EKtot = 682.9725 EPtot = -4099.5474 BOND = 477.5328 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 948.1027 EELEC = -5468.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2307 ------------------------------------------------------------------------------ NSTEP = 64 TIME(PS) = 0.064 TEMP(K) = 164.08 PRESS = 0.0 Etot = -3407.3134 EKtot = 605.0116 EPtot = -4012.3250 BOND = 567.6530 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 943.9307 EELEC = -5467.7896 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1191 ------------------------------------------------------------------------------ NSTEP = 65 TIME(PS) = 0.065 TEMP(K) = 168.80 PRESS = 0.0 Etot = -3429.6088 EKtot = 622.4153 EPtot = -4052.0241 BOND = 539.4085 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.6047 EELEC = -5475.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0655 ------------------------------------------------------------------------------ NSTEP = 66 TIME(PS) = 0.066 TEMP(K) = 155.86 PRESS = 0.0 Etot = -3388.8875 EKtot = 574.6755 EPtot = -3963.5630 BOND = 644.9801 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 935.0657 EELEC = -5490.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9929 ------------------------------------------------------------------------------ NSTEP = 67 TIME(PS) = 0.067 TEMP(K) = 194.99 PRESS = 0.0 Etot = -3429.5562 EKtot = 718.9597 EPtot = -4148.5158 BOND = 477.5185 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 930.3579 EELEC = -5505.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.0883 ------------------------------------------------------------------------------ NSTEP = 68 TIME(PS) = 0.068 TEMP(K) = 190.69 PRESS = 0.0 Etot = -3425.6437 EKtot = 703.1241 EPtot = -4128.7679 BOND = 513.7819 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.7211 EELEC = -5517.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.4773 ------------------------------------------------------------------------------ NSTEP = 69 TIME(PS) = 0.069 TEMP(K) = 156.32 PRESS = 0.0 Etot = -3386.5311 EKtot = 576.3926 EPtot = -3962.9237 BOND = 691.1596 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.2915 EELEC = -5524.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.3413 ------------------------------------------------------------------------------ NSTEP = 70 TIME(PS) = 0.070 TEMP(K) = 182.47 PRESS = 0.0 Etot = -3429.9932 EKtot = 672.8006 EPtot = -4102.7938 BOND = 553.5079 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 917.1882 EELEC = -5520.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.8499 ------------------------------------------------------------------------------ NSTEP = 71 TIME(PS) = 0.071 TEMP(K) = 176.16 PRESS = 0.0 Etot = -3402.9625 EKtot = 649.5375 EPtot = -4052.5000 BOND = 596.4447 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.4565 EELEC = -5508.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.1032 ------------------------------------------------------------------------------ NSTEP = 72 TIME(PS) = 0.072 TEMP(K) = 177.80 PRESS = 0.0 Etot = -3404.3117 EKtot = 655.6076 EPtot = -4059.9193 BOND = 572.4009 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.1236 EELEC = -5487.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.1182 ------------------------------------------------------------------------------ NSTEP = 73 TIME(PS) = 0.073 TEMP(K) = 179.14 PRESS = 0.0 Etot = -3422.7785 EKtot = 660.5236 EPtot = -4083.3022 BOND = 526.3478 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 906.9495 EELEC = -5460.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2982 ------------------------------------------------------------------------------ NSTEP = 74 TIME(PS) = 0.074 TEMP(K) = 149.49 PRESS = 0.0 Etot = -3374.7492 EKtot = 551.1932 EPtot = -3925.9424 BOND = 662.3585 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 903.6664 EELEC = -5434.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4784 ------------------------------------------------------------------------------ NSTEP = 75 TIME(PS) = 0.075 TEMP(K) = 188.17 PRESS = 0.0 Etot = -3414.7828 EKtot = 693.8087 EPtot = -4108.5915 BOND = 463.2567 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.2777 EELEC = -5414.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1072 ------------------------------------------------------------------------------ NB-update: NPAIRS = 652221 HBPAIR = 283332 NSTEP = 76 TIME(PS) = 0.076 TEMP(K) = 200.27 PRESS = 0.0 Etot = -3417.2445 EKtot = 738.4356 EPtot = -4155.6802 BOND = 409.1746 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.7779 EELEC = -5403.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7413 ------------------------------------------------------------------------------ NSTEP = 77 TIME(PS) = 0.077 TEMP(K) = 171.02 PRESS = 0.0 Etot = -3383.2659 EKtot = 630.6034 EPtot = -4013.8694 BOND = 552.0651 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 893.3365 EELEC = -5402.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4795 ------------------------------------------------------------------------------ NSTEP = 78 TIME(PS) = 0.078 TEMP(K) = 177.32 PRESS = 0.0 Etot = -3416.9682 EKtot = 653.8329 EPtot = -4070.8012 BOND = 496.5621 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 890.2904 EELEC = -5402.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2847 ------------------------------------------------------------------------------ NSTEP = 79 TIME(PS) = 0.079 TEMP(K) = 159.72 PRESS = 0.0 Etot = -3385.1661 EKtot = 588.9168 EPtot = -3974.0829 BOND = 594.2598 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 887.7354 EELEC = -5401.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8368 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 0.080 TEMP(K) = 177.06 PRESS = 0.0 Etot = -3395.6557 EKtot = 652.8466 EPtot = -4048.5023 BOND = 524.0248 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 885.6654 EELEC = -5403.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8577 ------------------------------------------------------------------------------ NSTEP = 81 TIME(PS) = 0.081 TEMP(K) = 192.58 PRESS = 0.0 Etot = -3420.3764 EKtot = 710.1029 EPtot = -4130.4793 BOND = 452.7739 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 883.8842 EELEC = -5412.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9256 ------------------------------------------------------------------------------ NSTEP = 82 TIME(PS) = 0.082 TEMP(K) = 153.70 PRESS = 0.0 Etot = -3370.4126 EKtot = 566.7283 EPtot = -3937.1408 BOND = 660.8150 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.4067 EELEC = -5425.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9225 ------------------------------------------------------------------------------ NSTEP = 83 TIME(PS) = 0.083 TEMP(K) = 172.65 PRESS = 0.0 Etot = -3401.1735 EKtot = 636.6071 EPtot = -4037.7805 BOND = 570.9681 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 880.9541 EELEC = -5434.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0285 ------------------------------------------------------------------------------ NSTEP = 84 TIME(PS) = 0.084 TEMP(K) = 185.21 PRESS = 0.0 Etot = -3402.9254 EKtot = 682.8982 EPtot = -4085.8236 BOND = 530.5613 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.4028 EELEC = -5440.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3558 ------------------------------------------------------------------------------ NSTEP = 85 TIME(PS) = 0.085 TEMP(K) = 175.33 PRESS = 0.0 Etot = -3380.9058 EKtot = 646.4969 EPtot = -4027.4027 BOND = 595.3254 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.7573 EELEC = -5444.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0705 ------------------------------------------------------------------------------ NSTEP = 86 TIME(PS) = 0.086 TEMP(K) = 183.05 PRESS = 0.0 Etot = -3414.1037 EKtot = 674.9423 EPtot = -4089.0460 BOND = 537.2249 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.2943 EELEC = -5445.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9249 ------------------------------------------------------------------------------ NSTEP = 87 TIME(PS) = 0.087 TEMP(K) = 149.53 PRESS = 0.0 Etot = -3374.5643 EKtot = 551.3663 EPtot = -3925.9306 BOND = 696.4571 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.1997 EELEC = -5440.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4679 ------------------------------------------------------------------------------ NSTEP = 88 TIME(PS) = 0.088 TEMP(K) = 163.95 PRESS = 0.0 Etot = -3385.1515 EKtot = 604.5061 EPtot = -3989.6577 BOND = 615.7294 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.6891 EELEC = -5422.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4677 ------------------------------------------------------------------------------ NSTEP = 89 TIME(PS) = 0.089 TEMP(K) = 195.04 PRESS = 0.0 Etot = -3415.7872 EKtot = 719.1547 EPtot = -4134.9419 BOND = 443.9325 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.5791 EELEC = -5396.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0955 ------------------------------------------------------------------------------ NSTEP = 90 TIME(PS) = 0.090 TEMP(K) = 168.40 PRESS = 0.0 Etot = -3373.4136 EKtot = 620.9172 EPtot = -3994.3309 BOND = 558.2508 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.6427 EELEC = -5370.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5101 ------------------------------------------------------------------------------ NSTEP = 91 TIME(PS) = 0.091 TEMP(K) = 174.53 PRESS = 0.0 Etot = -3397.7400 EKtot = 643.5205 EPtot = -4041.2605 BOND = 492.0059 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.5655 EELEC = -5351.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8781 ------------------------------------------------------------------------------ NSTEP = 92 TIME(PS) = 0.092 TEMP(K) = 170.71 PRESS = 0.0 Etot = -3388.8318 EKtot = 629.4617 EPtot = -4018.2935 BOND = 507.1593 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.1121 EELEC = -5344.2680 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2970 ------------------------------------------------------------------------------ NSTEP = 93 TIME(PS) = 0.093 TEMP(K) = 170.89 PRESS = 0.0 Etot = -3373.6677 EKtot = 630.1226 EPtot = -4003.7903 BOND = 524.2192 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.3055 EELEC = -5346.7453 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5697 ------------------------------------------------------------------------------ NSTEP = 94 TIME(PS) = 0.094 TEMP(K) = 195.57 PRESS = 0.0 Etot = -3412.0818 EKtot = 721.1142 EPtot = -4133.1960 BOND = 406.1268 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.5632 EELEC = -5358.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7335 ------------------------------------------------------------------------------ NSTEP = 95 TIME(PS) = 0.095 TEMP(K) = 160.67 PRESS = 0.0 Etot = -3368.8888 EKtot = 592.4314 EPtot = -3961.3202 BOND = 598.7327 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.9834 EELEC = -5378.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3388 ------------------------------------------------------------------------------ NSTEP = 96 TIME(PS) = 0.096 TEMP(K) = 160.34 PRESS = 0.0 Etot = -3372.9210 EKtot = 591.1957 EPtot = -3964.1167 BOND = 618.8821 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.7430 EELEC = -5400.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8534 ------------------------------------------------------------------------------ NSTEP = 97 TIME(PS) = 0.097 TEMP(K) = 188.58 PRESS = 0.0 Etot = -3400.1140 EKtot = 695.3226 EPtot = -4095.4367 BOND = 506.0737 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.9999 EELEC = -5418.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9950 ------------------------------------------------------------------------------ NSTEP = 98 TIME(PS) = 0.098 TEMP(K) = 177.85 PRESS = 0.0 Etot = -3366.2874 EKtot = 655.7738 EPtot = -4022.0612 BOND = 591.7026 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.6417 EELEC = -5430.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7694 ------------------------------------------------------------------------------ NSTEP = 99 TIME(PS) = 0.099 TEMP(K) = 187.82 PRESS = 0.0 Etot = -3395.2468 EKtot = 692.5419 EPtot = -4087.7887 BOND = 532.3228 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.5465 EELEC = -5438.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6393 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 165.72 PRESS = 0.0 Etot = -3378.1972 EKtot = 611.0668 EPtot = -3989.2640 BOND = 632.7225 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.3334 EELEC = -5441.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9204 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651429 HBPAIR = 282980 NSTEP = 101 TIME(PS) = 0.101 TEMP(K) = 155.94 PRESS = 0.0 Etot = -3358.7666 EKtot = 574.9926 EPtot = -3933.7592 BOND = 684.7988 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.7414 EELEC = -5439.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2814 ------------------------------------------------------------------------------ NSTEP = 102 TIME(PS) = 0.102 TEMP(K) = 192.86 PRESS = 0.0 Etot = -3402.9792 EKtot = 711.1380 EPtot = -4114.1172 BOND = 492.0430 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.8210 EELEC = -5427.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9060 ------------------------------------------------------------------------------ NSTEP = 103 TIME(PS) = 0.103 TEMP(K) = 172.47 PRESS = 0.0 Etot = -3367.2058 EKtot = 635.9407 EPtot = -4003.1465 BOND = 586.5026 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.7871 EELEC = -5411.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3668 ------------------------------------------------------------------------------ NSTEP = 104 TIME(PS) = 0.104 TEMP(K) = 164.96 PRESS = 0.0 Etot = -3369.8878 EKtot = 608.2423 EPtot = -3978.1300 BOND = 592.7827 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.9645 EELEC = -5393.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5816 ------------------------------------------------------------------------------ NSTEP = 105 TIME(PS) = 0.105 TEMP(K) = 173.73 PRESS = 0.0 Etot = -3387.9843 EKtot = 640.5740 EPtot = -4028.5583 BOND = 520.3394 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.3372 EELEC = -5371.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2857 ------------------------------------------------------------------------------ NSTEP = 106 TIME(PS) = 0.106 TEMP(K) = 165.57 PRESS = 0.0 Etot = -3357.4672 EKtot = 610.4848 EPtot = -3967.9520 BOND = 558.9818 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.8633 EELEC = -5349.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2109 ------------------------------------------------------------------------------ NSTEP = 107 TIME(PS) = 0.107 TEMP(K) = 192.54 PRESS = 0.0 Etot = -3393.2981 EKtot = 709.9348 EPtot = -4103.2330 BOND = 406.1019 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.3496 EELEC = -5330.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0376 ------------------------------------------------------------------------------ NSTEP = 108 TIME(PS) = 0.108 TEMP(K) = 172.85 PRESS = 0.0 Etot = -3374.5249 EKtot = 637.3481 EPtot = -4011.8730 BOND = 492.1852 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.6065 EELEC = -5323.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7079 ------------------------------------------------------------------------------ NSTEP = 109 TIME(PS) = 0.109 TEMP(K) = 149.86 PRESS = 0.0 Etot = -3347.8955 EKtot = 552.5873 EPtot = -3900.4828 BOND = 609.8253 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.7190 EELEC = -5329.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3919 ------------------------------------------------------------------------------ NSTEP = 110 TIME(PS) = 0.110 TEMP(K) = 180.72 PRESS = 0.0 Etot = -3388.2144 EKtot = 666.3439 EPtot = -4054.5583 BOND = 470.4596 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.4572 EELEC = -5344.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3581 ------------------------------------------------------------------------------ NSTEP = 111 TIME(PS) = 0.111 TEMP(K) = 176.03 PRESS = 0.0 Etot = -3361.6685 EKtot = 649.0761 EPtot = -4010.7446 BOND = 535.3933 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.0248 EELEC = -5364.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5325 ------------------------------------------------------------------------------ NSTEP = 112 TIME(PS) = 0.112 TEMP(K) = 180.77 PRESS = 0.0 Etot = -3370.8121 EKtot = 666.5367 EPtot = -4037.3488 BOND = 531.7144 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.7484 EELEC = -5386.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9671 ------------------------------------------------------------------------------ NSTEP = 113 TIME(PS) = 0.113 TEMP(K) = 176.89 PRESS = 0.0 Etot = -3381.7689 EKtot = 652.2177 EPtot = -4033.9866 BOND = 555.3768 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.8857 EELEC = -5407.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9243 ------------------------------------------------------------------------------ NSTEP = 114 TIME(PS) = 0.114 TEMP(K) = 154.92 PRESS = 0.0 Etot = -3345.4549 EKtot = 571.2280 EPtot = -3916.6829 BOND = 687.5452 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.4966 EELEC = -5423.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9979 ------------------------------------------------------------------------------ NSTEP = 115 TIME(PS) = 0.115 TEMP(K) = 187.82 PRESS = 0.0 Etot = -3384.0937 EKtot = 692.5539 EPtot = -4076.6476 BOND = 532.7830 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.4823 EELEC = -5430.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9331 ------------------------------------------------------------------------------ NSTEP = 116 TIME(PS) = 0.116 TEMP(K) = 184.10 PRESS = 0.0 Etot = -3372.0266 EKtot = 678.8185 EPtot = -4050.8452 BOND = 556.2894 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 878.6547 EELEC = -5430.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5626 ------------------------------------------------------------------------------ NSTEP = 117 TIME(PS) = 0.117 TEMP(K) = 162.34 PRESS = 0.0 Etot = -3345.7226 EKtot = 598.6019 EPtot = -3944.3245 BOND = 654.4882 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.7408 EELEC = -5422.4137 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1399 ------------------------------------------------------------------------------ NSTEP = 118 TIME(PS) = 0.118 TEMP(K) = 177.33 PRESS = 0.0 Etot = -3374.7942 EKtot = 653.8696 EPtot = -4028.6638 BOND = 556.2928 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 880.7165 EELEC = -5408.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1215 ------------------------------------------------------------------------------ NSTEP = 119 TIME(PS) = 0.119 TEMP(K) = 169.99 PRESS = 0.0 Etot = -3347.1675 EKtot = 626.7963 EPtot = -3973.9638 BOND = 597.1786 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.3550 EELEC = -5394.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5636 ------------------------------------------------------------------------------ NSTEP = 120 TIME(PS) = 0.120 TEMP(K) = 189.62 PRESS = 0.0 Etot = -3365.9493 EKtot = 699.1875 EPtot = -4065.1368 BOND = 493.9120 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.7683 EELEC = -5383.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5674 ------------------------------------------------------------------------------ NSTEP = 121 TIME(PS) = 0.121 TEMP(K) = 191.08 PRESS = 0.0 Etot = -3376.9749 EKtot = 704.5682 EPtot = -4081.5432 BOND = 467.4039 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.0041 EELEC = -5372.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0075 ------------------------------------------------------------------------------ NSTEP = 122 TIME(PS) = 0.122 TEMP(K) = 157.03 PRESS = 0.0 Etot = -3336.2036 EKtot = 579.0219 EPtot = -3915.2255 BOND = 624.9310 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.1429 EELEC = -5363.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0149 ------------------------------------------------------------------------------ NSTEP = 123 TIME(PS) = 0.123 TEMP(K) = 180.01 PRESS = 0.0 Etot = -3370.1470 EKtot = 663.7301 EPtot = -4033.8771 BOND = 497.7353 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.3230 EELEC = -5354.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.8293 ------------------------------------------------------------------------------ NSTEP = 124 TIME(PS) = 0.124 TEMP(K) = 185.63 PRESS = 0.0 Etot = -3361.9338 EKtot = 684.4497 EPtot = -4046.3836 BOND = 482.3473 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.4257 EELEC = -5351.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.7211 ------------------------------------------------------------------------------ NSTEP = 125 TIME(PS) = 0.125 TEMP(K) = 178.20 PRESS = 0.0 Etot = -3346.9479 EKtot = 657.0544 EPtot = -4004.0023 BOND = 531.6775 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.4423 EELEC = -5359.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.8609 ------------------------------------------------------------------------------ NB-update: NPAIRS = 650835 HBPAIR = 282716 NSTEP = 126 TIME(PS) = 0.126 TEMP(K) = 184.47 PRESS = 0.0 Etot = -3371.5539 EKtot = 680.1981 EPtot = -4051.7520 BOND = 497.7177 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.2294 EELEC = -5373.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9112 ------------------------------------------------------------------------------ NSTEP = 127 TIME(PS) = 0.127 TEMP(K) = 159.96 PRESS = 0.0 Etot = -3334.8666 EKtot = 589.8165 EPtot = -3924.6831 BOND = 641.5257 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.8757 EELEC = -5390.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2868 ------------------------------------------------------------------------------ NSTEP = 128 TIME(PS) = 0.128 TEMP(K) = 180.78 PRESS = 0.0 Etot = -3354.2853 EKtot = 666.5953 EPtot = -4020.8806 BOND = 559.8254 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.3314 EELEC = -5405.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0071 ------------------------------------------------------------------------------ NSTEP = 129 TIME(PS) = 0.129 TEMP(K) = 194.49 PRESS = 0.0 Etot = -3368.5015 EKtot = 717.1411 EPtot = -4085.6425 BOND = 507.9196 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 880.5164 EELEC = -5417.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8591 ------------------------------------------------------------------------------ NSTEP = 130 TIME(PS) = 0.130 TEMP(K) = 163.71 PRESS = 0.0 Etot = -3331.8972 EKtot = 603.6205 EPtot = -3935.5178 BOND = 670.2695 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.6548 EELEC = -5428.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8587 ------------------------------------------------------------------------------ NSTEP = 131 TIME(PS) = 0.131 TEMP(K) = 172.23 PRESS = 0.0 Etot = -3358.2485 EKtot = 635.0666 EPtot = -3993.3151 BOND = 616.4468 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 878.6209 EELEC = -5431.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3442 ------------------------------------------------------------------------------ NSTEP = 132 TIME(PS) = 0.132 TEMP(K) = 169.91 PRESS = 0.0 Etot = -3344.2788 EKtot = 626.4988 EPtot = -3970.7775 BOND = 629.6376 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.6031 EELEC = -5419.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3953 ------------------------------------------------------------------------------ NSTEP = 133 TIME(PS) = 0.133 TEMP(K) = 177.29 PRESS = 0.0 Etot = -3339.7524 EKtot = 653.6966 EPtot = -3993.4490 BOND = 586.3413 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.5782 EELEC = -5396.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.6442 ------------------------------------------------------------------------------ NSTEP = 134 TIME(PS) = 0.134 TEMP(K) = 193.74 PRESS = 0.0 Etot = -3368.2927 EKtot = 714.3589 EPtot = -4082.6516 BOND = 473.2561 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.3668 EELEC = -5370.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.5579 ------------------------------------------------------------------------------ NSTEP = 135 TIME(PS) = 0.135 TEMP(K) = 161.09 PRESS = 0.0 Etot = -3326.5821 EKtot = 593.9850 EPtot = -3920.5671 BOND = 617.5363 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.8204 EELEC = -5351.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.7349 ------------------------------------------------------------------------------ NSTEP = 136 TIME(PS) = 0.136 TEMP(K) = 169.88 PRESS = 0.0 Etot = -3339.6198 EKtot = 626.3932 EPtot = -3966.0131 BOND = 561.7813 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.7155 EELEC = -5339.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.3445 ------------------------------------------------------------------------------ NSTEP = 137 TIME(PS) = 0.137 TEMP(K) = 188.27 PRESS = 0.0 Etot = -3355.1765 EKtot = 694.1981 EPtot = -4049.3746 BOND = 473.9038 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.2536 EELEC = -5332.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5735 ------------------------------------------------------------------------------ NSTEP = 138 TIME(PS) = 0.138 TEMP(K) = 175.12 PRESS = 0.0 Etot = -3326.4529 EKtot = 645.7005 EPtot = -3972.1534 BOND = 549.7698 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 866.7643 EELEC = -5330.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6666 ------------------------------------------------------------------------------ NSTEP = 139 TIME(PS) = 0.139 TEMP(K) = 184.33 PRESS = 0.0 Etot = -3352.1918 EKtot = 679.6592 EPtot = -4031.8510 BOND = 492.0631 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.4035 EELEC = -5330.3830 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9346 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 0.140 TEMP(K) = 167.66 PRESS = 0.0 Etot = -3331.6891 EKtot = 618.1951 EPtot = -3949.8842 BOND = 581.7236 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.1934 EELEC = -5336.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5830 ------------------------------------------------------------------------------ NSTEP = 141 TIME(PS) = 0.141 TEMP(K) = 172.85 PRESS = 0.0 Etot = -3329.1869 EKtot = 637.3466 EPtot = -3966.5335 BOND = 578.5374 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.1360 EELEC = -5347.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4637 ------------------------------------------------------------------------------ NSTEP = 142 TIME(PS) = 0.142 TEMP(K) = 202.28 PRESS = 0.0 Etot = -3362.7938 EKtot = 745.8574 EPtot = -4108.6511 BOND = 451.8167 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.2225 EELEC = -5361.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4595 ------------------------------------------------------------------------------ NSTEP = 143 TIME(PS) = 0.143 TEMP(K) = 177.71 PRESS = 0.0 Etot = -3325.4451 EKtot = 655.2758 EPtot = -3980.7209 BOND = 596.2740 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.5384 EELEC = -5375.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6010 ------------------------------------------------------------------------------ NSTEP = 144 TIME(PS) = 0.144 TEMP(K) = 176.21 PRESS = 0.0 Etot = -3335.9053 EKtot = 649.7211 EPtot = -3985.6263 BOND = 606.5516 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.1650 EELEC = -5389.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8848 ------------------------------------------------------------------------------ NSTEP = 145 TIME(PS) = 0.145 TEMP(K) = 182.88 PRESS = 0.0 Etot = -3343.3585 EKtot = 674.3295 EPtot = -4017.6880 BOND = 587.9519 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.0637 EELEC = -5401.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2527 ------------------------------------------------------------------------------ NSTEP = 146 TIME(PS) = 0.146 TEMP(K) = 178.88 PRESS = 0.0 Etot = -3321.2196 EKtot = 659.5863 EPtot = -3980.8059 BOND = 637.9384 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.0606 EELEC = -5413.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3908 ------------------------------------------------------------------------------ NSTEP = 147 TIME(PS) = 0.147 TEMP(K) = 200.84 PRESS = 0.0 Etot = -3352.5012 EKtot = 740.5521 EPtot = -4093.0533 BOND = 534.8536 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.1524 EELEC = -5421.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1329 ------------------------------------------------------------------------------ NSTEP = 148 TIME(PS) = 0.148 TEMP(K) = 179.57 PRESS = 0.0 Etot = -3326.2750 EKtot = 662.1255 EPtot = -3988.4005 BOND = 639.3036 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.3232 EELEC = -5421.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6087 ------------------------------------------------------------------------------ NSTEP = 149 TIME(PS) = 0.149 TEMP(K) = 171.45 PRESS = 0.0 Etot = -3316.8585 EKtot = 632.1714 EPtot = -3949.0299 BOND = 663.0917 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 850.5960 EELEC = -5405.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3974 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 198.58 PRESS = 0.0 Etot = -3348.3134 EKtot = 732.2060 EPtot = -4080.5194 BOND = 506.5914 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.8745 EELEC = -5379.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7290 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651258 HBPAIR = 282904 NSTEP = 151 TIME(PS) = 0.151 TEMP(K) = 187.01 PRESS = 0.0 Etot = -3319.8607 EKtot = 689.5524 EPtot = -4009.4131 BOND = 555.6703 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.2557 EELEC = -5356.4234 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9156 ------------------------------------------------------------------------------ NSTEP = 152 TIME(PS) = 0.152 TEMP(K) = 187.96 PRESS = 0.0 Etot = -3333.8759 EKtot = 693.0353 EPtot = -4026.9112 BOND = 523.0398 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.6245 EELEC = -5341.2968 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2787 ------------------------------------------------------------------------------ NSTEP = 153 TIME(PS) = 0.153 TEMP(K) = 179.24 PRESS = 0.0 Etot = -3333.8924 EKtot = 660.8864 EPtot = -3994.7788 BOND = 546.5998 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.9969 EELEC = -5333.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0917 ------------------------------------------------------------------------------ NSTEP = 154 TIME(PS) = 0.154 TEMP(K) = 168.27 PRESS = 0.0 Etot = -3310.3736 EKtot = 620.4347 EPtot = -3930.8083 BOND = 605.0699 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.4721 EELEC = -5328.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3154 ------------------------------------------------------------------------------ NSTEP = 155 TIME(PS) = 0.155 TEMP(K) = 199.27 PRESS = 0.0 Etot = -3347.1020 EKtot = 734.7421 EPtot = -4081.8441 BOND = 451.4197 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.0618 EELEC = -5324.7264 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5992 ------------------------------------------------------------------------------ NSTEP = 156 TIME(PS) = 0.156 TEMP(K) = 186.98 PRESS = 0.0 Etot = -3327.1798 EKtot = 689.4454 EPtot = -4016.6253 BOND = 522.5451 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.8501 EELEC = -5329.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3505 ------------------------------------------------------------------------------ NSTEP = 157 TIME(PS) = 0.157 TEMP(K) = 172.47 PRESS = 0.0 Etot = -3315.6324 EKtot = 635.9211 EPtot = -3951.5535 BOND = 600.1911 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.8163 EELEC = -5341.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7663 ------------------------------------------------------------------------------ NSTEP = 158 TIME(PS) = 0.158 TEMP(K) = 186.15 PRESS = 0.0 Etot = -3338.0036 EKtot = 686.3618 EPtot = -4024.3653 BOND = 540.6977 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.8467 EELEC = -5355.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7822 ------------------------------------------------------------------------------ NSTEP = 159 TIME(PS) = 0.159 TEMP(K) = 179.03 PRESS = 0.0 Etot = -3310.9558 EKtot = 660.1427 EPtot = -3971.0985 BOND = 603.0646 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.9869 EELEC = -5364.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9881 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 0.160 TEMP(K) = 194.71 PRESS = 0.0 Etot = -3331.9449 EKtot = 717.9424 EPtot = -4049.8873 BOND = 529.0213 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.2302 EELEC = -5368.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8294 ------------------------------------------------------------------------------ NSTEP = 161 TIME(PS) = 0.161 TEMP(K) = 185.29 PRESS = 0.0 Etot = -3330.1935 EKtot = 683.2061 EPtot = -4013.3996 BOND = 571.5500 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.5058 EELEC = -5373.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4965 ------------------------------------------------------------------------------ NSTEP = 162 TIME(PS) = 0.162 TEMP(K) = 163.20 PRESS = 0.0 Etot = -3302.6857 EKtot = 601.7391 EPtot = -3904.4247 BOND = 689.4726 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.8082 EELEC = -5383.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1181 ------------------------------------------------------------------------------ NSTEP = 163 TIME(PS) = 0.163 TEMP(K) = 190.47 PRESS = 0.0 Etot = -3335.2443 EKtot = 702.3233 EPtot = -4037.5676 BOND = 562.8220 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.0928 EELEC = -5391.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9448 ------------------------------------------------------------------------------ NSTEP = 164 TIME(PS) = 0.164 TEMP(K) = 190.52 PRESS = 0.0 Etot = -3319.4462 EKtot = 702.4775 EPtot = -4021.9237 BOND = 577.6079 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.2739 EELEC = -5391.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9002 ------------------------------------------------------------------------------ NSTEP = 165 TIME(PS) = 0.165 TEMP(K) = 185.39 PRESS = 0.0 Etot = -3313.1626 EKtot = 683.5659 EPtot = -3996.7285 BOND = 591.4875 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.4177 EELEC = -5381.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5982 ------------------------------------------------------------------------------ NSTEP = 166 TIME(PS) = 0.166 TEMP(K) = 187.25 PRESS = 0.0 Etot = -3329.5425 EKtot = 690.4294 EPtot = -4019.9718 BOND = 550.5368 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.5268 EELEC = -5363.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9588 ------------------------------------------------------------------------------ NSTEP = 167 TIME(PS) = 0.167 TEMP(K) = 169.92 PRESS = 0.0 Etot = -3300.8998 EKtot = 626.5182 EPtot = -3927.4180 BOND = 626.0716 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.5159 EELEC = -5345.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3046 ------------------------------------------------------------------------------ NSTEP = 168 TIME(PS) = 0.168 TEMP(K) = 194.28 PRESS = 0.0 Etot = -3325.9109 EKtot = 716.3555 EPtot = -4042.2664 BOND = 498.5375 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.5331 EELEC = -5333.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3241 ------------------------------------------------------------------------------ NSTEP = 169 TIME(PS) = 0.169 TEMP(K) = 197.90 PRESS = 0.0 Etot = -3326.0982 EKtot = 729.6912 EPtot = -4055.7895 BOND = 478.6423 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.6205 EELEC = -5326.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3695 ------------------------------------------------------------------------------ NSTEP = 170 TIME(PS) = 0.170 TEMP(K) = 173.94 PRESS = 0.0 Etot = -3297.5141 EKtot = 641.3715 EPtot = -3938.8856 BOND = 595.4626 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.7284 EELEC = -5326.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9543 ------------------------------------------------------------------------------ NSTEP = 171 TIME(PS) = 0.171 TEMP(K) = 187.27 PRESS = 0.0 Etot = -3324.1253 EKtot = 690.5077 EPtot = -4014.6330 BOND = 523.4329 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.8935 EELEC = -5329.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8815 ------------------------------------------------------------------------------ NSTEP = 172 TIME(PS) = 0.172 TEMP(K) = 186.64 PRESS = 0.0 Etot = -3306.8007 EKtot = 688.1790 EPtot = -3994.9797 BOND = 553.5897 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.1593 EELEC = -5339.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2575 ------------------------------------------------------------------------------ NSTEP = 173 TIME(PS) = 0.173 TEMP(K) = 195.97 PRESS = 0.0 Etot = -3309.1850 EKtot = 722.5989 EPtot = -4031.7839 BOND = 535.2479 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.7156 EELEC = -5358.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9588 ------------------------------------------------------------------------------ NSTEP = 174 TIME(PS) = 0.174 TEMP(K) = 200.63 PRESS = 0.0 Etot = -3324.8507 EKtot = 739.7588 EPtot = -4064.6095 BOND = 522.8887 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 850.6224 EELEC = -5380.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6288 ------------------------------------------------------------------------------ NSTEP = 175 TIME(PS) = 0.175 TEMP(K) = 172.01 PRESS = 0.0 Etot = -3288.4746 EKtot = 634.2514 EPtot = -3922.7260 BOND = 679.4264 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.7062 EELEC = -5396.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6823 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651690 HBPAIR = 283096 NSTEP = 176 TIME(PS) = 0.176 TEMP(K) = 187.93 PRESS = 0.0 Etot = -3309.4266 EKtot = 692.9304 EPtot = -4002.3570 BOND = 600.5584 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.7710 EELEC = -5397.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9467 ------------------------------------------------------------------------------ NSTEP = 177 TIME(PS) = 0.177 TEMP(K) = 199.10 PRESS = 0.0 Etot = -3312.7755 EKtot = 734.1397 EPtot = -4046.9152 BOND = 550.0575 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.7281 EELEC = -5392.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9005 ------------------------------------------------------------------------------ NSTEP = 178 TIME(PS) = 0.178 TEMP(K) = 187.84 PRESS = 0.0 Etot = -3290.5064 EKtot = 692.6267 EPtot = -3983.1331 BOND = 613.1869 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.5422 EELEC = -5393.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4567 ------------------------------------------------------------------------------ NSTEP = 179 TIME(PS) = 0.179 TEMP(K) = 195.24 PRESS = 0.0 Etot = -3310.9658 EKtot = 719.8963 EPtot = -4030.8621 BOND = 567.7461 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.1912 EELEC = -5396.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8709 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 0.180 TEMP(K) = 181.15 PRESS = 0.0 Etot = -3287.3340 EKtot = 667.9490 EPtot = -3955.2830 BOND = 642.4383 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.7214 EELEC = -5396.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6161 ------------------------------------------------------------------------------ NSTEP = 181 TIME(PS) = 0.181 TEMP(K) = 193.02 PRESS = 0.0 Etot = -3292.8703 EKtot = 711.7277 EPtot = -4004.5980 BOND = 582.1351 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.1237 EELEC = -5385.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8683 ------------------------------------------------------------------------------ NSTEP = 182 TIME(PS) = 0.182 TEMP(K) = 209.29 PRESS = 0.0 Etot = -3312.1751 EKtot = 771.7177 EPtot = -4083.8927 BOND = 486.0602 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.6239 EELEC = -5369.4697 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1071 ------------------------------------------------------------------------------ NSTEP = 183 TIME(PS) = 0.183 TEMP(K) = 183.25 PRESS = 0.0 Etot = -3279.0367 EKtot = 675.6904 EPtot = -3954.7272 BOND = 603.9214 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.2902 EELEC = -5358.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1141 ------------------------------------------------------------------------------ NSTEP = 184 TIME(PS) = 0.184 TEMP(K) = 187.01 PRESS = 0.0 Etot = -3295.5345 EKtot = 689.5399 EPtot = -3985.0744 BOND = 569.0749 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.1455 EELEC = -5355.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0788 ------------------------------------------------------------------------------ NSTEP = 185 TIME(PS) = 0.185 TEMP(K) = 191.88 PRESS = 0.0 Etot = -3296.0900 EKtot = 707.5000 EPtot = -4003.5900 BOND = 547.5530 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 859.0332 EELEC = -5352.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2657 ------------------------------------------------------------------------------ NSTEP = 186 TIME(PS) = 0.186 TEMP(K) = 191.53 PRESS = 0.0 Etot = -3282.7414 EKtot = 706.2062 EPtot = -3988.9476 BOND = 556.3321 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 859.8736 EELEC = -5347.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6579 ------------------------------------------------------------------------------ NSTEP = 187 TIME(PS) = 0.187 TEMP(K) = 205.19 PRESS = 0.0 Etot = -3308.0119 EKtot = 756.5847 EPtot = -4064.5966 BOND = 475.1455 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.5984 EELEC = -5342.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9184 ------------------------------------------------------------------------------ NSTEP = 188 TIME(PS) = 0.188 TEMP(K) = 183.46 PRESS = 0.0 Etot = -3280.7541 EKtot = 676.4736 EPtot = -3957.2277 BOND = 587.9791 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.3969 EELEC = -5348.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0421 ------------------------------------------------------------------------------ NSTEP = 189 TIME(PS) = 0.189 TEMP(K) = 185.99 PRESS = 0.0 Etot = -3281.8067 EKtot = 685.8017 EPtot = -3967.6085 BOND = 596.0906 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.3202 EELEC = -5367.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1960 ------------------------------------------------------------------------------ NSTEP = 190 TIME(PS) = 0.190 TEMP(K) = 205.19 PRESS = 0.0 Etot = -3302.7301 EKtot = 756.5868 EPtot = -4059.3169 BOND = 526.2739 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.4378 EELEC = -5390.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.5240 ------------------------------------------------------------------------------ NSTEP = 191 TIME(PS) = 0.191 TEMP(K) = 189.94 PRESS = 0.0 Etot = -3277.3112 EKtot = 700.3659 EPtot = -3977.6771 BOND = 624.5274 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.6173 EELEC = -5407.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.3486 ------------------------------------------------------------------------------ NSTEP = 192 TIME(PS) = 0.192 TEMP(K) = 193.13 PRESS = 0.0 Etot = -3293.5655 EKtot = 712.1008 EPtot = -4005.6663 BOND = 601.2778 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.9624 EELEC = -5412.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.4652 ------------------------------------------------------------------------------ NSTEP = 193 TIME(PS) = 0.193 TEMP(K) = 187.55 PRESS = 0.0 Etot = -3286.9346 EKtot = 691.5230 EPtot = -3978.4575 BOND = 625.1156 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.2728 EELEC = -5409.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.2846 ------------------------------------------------------------------------------ NSTEP = 194 TIME(PS) = 0.194 TEMP(K) = 188.19 PRESS = 0.0 Etot = -3275.7988 EKtot = 693.8865 EPtot = -3969.6853 BOND = 630.3988 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.5222 EELEC = -5406.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.6564 ------------------------------------------------------------------------------ NSTEP = 195 TIME(PS) = 0.195 TEMP(K) = 213.22 PRESS = 0.0 Etot = -3306.0048 EKtot = 786.1934 EPtot = -4092.1981 BOND = 505.0578 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.7026 EELEC = -5405.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.4759 ------------------------------------------------------------------------------ NSTEP = 196 TIME(PS) = 0.196 TEMP(K) = 195.07 PRESS = 0.0 Etot = -3281.9328 EKtot = 719.2650 EPtot = -4001.1978 BOND = 591.8944 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.6437 EELEC = -5403.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.7177 ------------------------------------------------------------------------------ NSTEP = 197 TIME(PS) = 0.197 TEMP(K) = 187.76 PRESS = 0.0 Etot = -3281.9381 EKtot = 692.3216 EPtot = -3974.2598 BOND = 609.9412 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.4596 EELEC = -5396.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.4139 ------------------------------------------------------------------------------ NSTEP = 198 TIME(PS) = 0.198 TEMP(K) = 198.59 PRESS = 0.0 Etot = -3297.6770 EKtot = 732.2500 EPtot = -4029.9270 BOND = 542.5929 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.2768 EELEC = -5386.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8907 ------------------------------------------------------------------------------ NSTEP = 199 TIME(PS) = 0.199 TEMP(K) = 191.89 PRESS = 0.0 Etot = -3277.0913 EKtot = 707.5457 EPtot = -3984.6370 BOND = 581.7089 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.2239 EELEC = -5383.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5134 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 205.04 PRESS = 0.0 Etot = -3297.9886 EKtot = 756.0382 EPtot = -4054.0268 BOND = 513.5629 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.5170 EELEC = -5386.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4634 ------------------------------------------------------------------------------ NB-update: NPAIRS = 651798 HBPAIR = 283144 NSTEP = 201 TIME(PS) = 0.201 TEMP(K) = 193.77 PRESS = 0.0 Etot = -3287.5429 EKtot = 714.4654 EPtot = -4002.0084 BOND = 568.6927 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.1727 EELEC = -5392.1082 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7655 ------------------------------------------------------------------------------ NSTEP = 202 TIME(PS) = 0.202 TEMP(K) = 184.26 PRESS = 0.0 Etot = -3272.8601 EKtot = 679.4032 EPtot = -3952.2633 BOND = 617.6155 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 877.9973 EELEC = -5393.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6133 ------------------------------------------------------------------------------ NSTEP = 203 TIME(PS) = 0.203 TEMP(K) = 209.19 PRESS = 0.0 Etot = -3302.3749 EKtot = 771.3408 EPtot = -4073.7157 BOND = 491.8651 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.9015 EELEC = -5390.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8373 ------------------------------------------------------------------------------ NSTEP = 204 TIME(PS) = 0.204 TEMP(K) = 200.80 PRESS = 0.0 Etot = -3282.5416 EKtot = 740.4030 EPtot = -4022.9446 BOND = 544.8545 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.7131 EELEC = -5394.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0163 ------------------------------------------------------------------------------ NSTEP = 205 TIME(PS) = 0.205 TEMP(K) = 195.96 PRESS = 0.0 Etot = -3284.9910 EKtot = 722.5546 EPtot = -4007.5456 BOND = 574.2171 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 883.4968 EELEC = -5410.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9813 ------------------------------------------------------------------------------ NSTEP = 206 TIME(PS) = 0.206 TEMP(K) = 195.17 PRESS = 0.0 Etot = -3292.4709 EKtot = 719.6286 EPtot = -4012.0995 BOND = 590.0887 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 885.3174 EELEC = -5432.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8212 ------------------------------------------------------------------------------ NSTEP = 207 TIME(PS) = 0.207 TEMP(K) = 185.05 PRESS = 0.0 Etot = -3267.9566 EKtot = 682.3377 EPtot = -3950.2943 BOND = 669.2752 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 887.1194 EELEC = -5451.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6932 ------------------------------------------------------------------------------ NSTEP = 208 TIME(PS) = 0.208 TEMP(K) = 207.75 PRESS = 0.0 Etot = -3292.9352 EKtot = 766.0115 EPtot = -4058.9466 BOND = 566.3686 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 888.9882 EELEC = -5459.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7271 ------------------------------------------------------------------------------ NSTEP = 209 TIME(PS) = 0.209 TEMP(K) = 203.22 PRESS = 0.0 Etot = -3284.8822 EKtot = 749.3263 EPtot = -4034.2085 BOND = 588.3634 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.1713 EELEC = -5458.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8842 ------------------------------------------------------------------------------ NSTEP = 210 TIME(PS) = 0.210 TEMP(K) = 187.72 PRESS = 0.0 Etot = -3267.7525 EKtot = 692.1814 EPtot = -3959.9339 BOND = 656.7501 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 893.6041 EELEC = -5455.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7744 ------------------------------------------------------------------------------ NSTEP = 211 TIME(PS) = 0.211 TEMP(K) = 201.86 PRESS = 0.0 Etot = -3291.4671 EKtot = 744.3108 EPtot = -4035.7780 BOND = 571.7888 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.1841 EELEC = -5449.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4660 ------------------------------------------------------------------------------ NSTEP = 212 TIME(PS) = 0.212 TEMP(K) = 197.28 PRESS = 0.0 Etot = -3275.0149 EKtot = 727.4061 EPtot = -4002.4211 BOND = 591.9349 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 898.6451 EELEC = -5438.6175 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3836 ------------------------------------------------------------------------------ NSTEP = 213 TIME(PS) = 0.213 TEMP(K) = 202.36 PRESS = 0.0 Etot = -3282.2891 EKtot = 746.1501 EPtot = -4028.4392 BOND = 548.6844 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.8229 EELEC = -5423.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6452 ------------------------------------------------------------------------------ NSTEP = 214 TIME(PS) = 0.214 TEMP(K) = 201.54 PRESS = 0.0 Etot = -3289.2616 EKtot = 743.1413 EPtot = -4032.4029 BOND = 529.0972 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 902.5620 EELEC = -5409.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9107 ------------------------------------------------------------------------------ NSTEP = 215 TIME(PS) = 0.215 TEMP(K) = 182.83 PRESS = 0.0 Etot = -3262.0284 EKtot = 674.1315 EPtot = -3936.1599 BOND = 618.8499 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 903.8892 EELEC = -5404.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8560 ------------------------------------------------------------------------------ NSTEP = 216 TIME(PS) = 0.216 TEMP(K) = 202.38 PRESS = 0.0 Etot = -3284.5702 EKtot = 746.2364 EPtot = -4030.8066 BOND = 525.6133 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 904.9034 EELEC = -5406.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8457 ------------------------------------------------------------------------------ NSTEP = 217 TIME(PS) = 0.217 TEMP(K) = 206.44 PRESS = 0.0 Etot = -3281.7468 EKtot = 761.2094 EPtot = -4042.9562 BOND = 519.4410 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 905.8511 EELEC = -5412.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3773 ------------------------------------------------------------------------------ NSTEP = 218 TIME(PS) = 0.218 TEMP(K) = 196.50 PRESS = 0.0 Etot = -3268.3386 EKtot = 724.5476 EPtot = -3992.8863 BOND = 576.8487 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 906.8532 EELEC = -5420.0919 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4963 ------------------------------------------------------------------------------ NSTEP = 219 TIME(PS) = 0.219 TEMP(K) = 202.92 PRESS = 0.0 Etot = -3284.7285 EKtot = 748.2192 EPtot = -4032.9477 BOND = 542.4472 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 908.1202 EELEC = -5426.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4322 ------------------------------------------------------------------------------ NSTEP = 220 TIME(PS) = 0.220 TEMP(K) = 191.47 PRESS = 0.0 Etot = -3263.9542 EKtot = 706.0036 EPtot = -3969.9577 BOND = 613.1384 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.6774 EELEC = -5435.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5627 ------------------------------------------------------------------------------ NSTEP = 221 TIME(PS) = 0.221 TEMP(K) = 201.99 PRESS = 0.0 Etot = -3274.8028 EKtot = 744.7859 EPtot = -4019.5887 BOND = 574.9442 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.3839 EELEC = -5448.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9845 ------------------------------------------------------------------------------ NSTEP = 222 TIME(PS) = 0.222 TEMP(K) = 207.29 PRESS = 0.0 Etot = -3284.9148 EKtot = 764.3442 EPtot = -4049.2590 BOND = 558.8720 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.1326 EELEC = -5464.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3980 ------------------------------------------------------------------------------ NSTEP = 223 TIME(PS) = 0.223 TEMP(K) = 186.83 PRESS = 0.0 Etot = -3257.8328 EKtot = 688.8718 EPtot = -3946.7046 BOND = 672.3408 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.7834 EELEC = -5477.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2781 ------------------------------------------------------------------------------ NSTEP = 224 TIME(PS) = 0.224 TEMP(K) = 197.94 PRESS = 0.0 Etot = -3275.4594 EKtot = 729.8578 EPtot = -4005.3172 BOND = 616.5797 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 916.3831 EELEC = -5482.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2415 ------------------------------------------------------------------------------ NSTEP = 225 TIME(PS) = 0.225 TEMP(K) = 201.77 PRESS = 0.0 Etot = -3271.8588 EKtot = 743.9727 EPtot = -4015.8315 BOND = 601.3740 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 918.1205 EELEC = -5479.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8352 ------------------------------------------------------------------------------ NB-update: NPAIRS = 652068 HBPAIR = 283264 NSTEP = 226 TIME(PS) = 0.226 TEMP(K) = 201.83 PRESS = 0.0 Etot = -3265.7220 EKtot = 744.1883 EPtot = -4009.9103 BOND = 600.7249 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 919.8402 EELEC = -5475.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3637 ------------------------------------------------------------------------------ NSTEP = 227 TIME(PS) = 0.227 TEMP(K) = 209.49 PRESS = 0.0 Etot = -3282.4907 EKtot = 772.4321 EPtot = -4054.9227 BOND = 547.8776 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.5219 EELEC = -5468.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6173 ------------------------------------------------------------------------------ NSTEP = 228 TIME(PS) = 0.228 TEMP(K) = 191.66 PRESS = 0.0 Etot = -3257.5460 EKtot = 706.7098 EPtot = -3964.2558 BOND = 627.4400 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.1749 EELEC = -5458.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8252 ------------------------------------------------------------------------------ NSTEP = 229 TIME(PS) = 0.229 TEMP(K) = 199.37 PRESS = 0.0 Etot = -3265.3502 EKtot = 735.1352 EPtot = -4000.4854 BOND = 575.9773 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.7918 EELEC = -5443.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1873 ------------------------------------------------------------------------------ NSTEP = 230 TIME(PS) = 0.230 TEMP(K) = 212.21 PRESS = 0.0 Etot = -3276.7224 EKtot = 782.4738 EPtot = -4059.1962 BOND = 505.1590 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.3156 EELEC = -5431.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1262 ------------------------------------------------------------------------------ NSTEP = 231 TIME(PS) = 0.231 TEMP(K) = 200.95 PRESS = 0.0 Etot = -3256.7028 EKtot = 740.9492 EPtot = -3997.6520 BOND = 565.3326 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.7528 EELEC = -5431.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5682 ------------------------------------------------------------------------------ NSTEP = 232 TIME(PS) = 0.232 TEMP(K) = 207.39 PRESS = 0.0 Etot = -3272.1565 EKtot = 764.7051 EPtot = -4036.8616 BOND = 536.6934 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 929.0190 EELEC = -5442.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.7788 ------------------------------------------------------------------------------ NSTEP = 233 TIME(PS) = 0.233 TEMP(K) = 203.45 PRESS = 0.0 Etot = -3263.0602 EKtot = 750.1823 EPtot = -4013.2425 BOND = 576.8977 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 930.1357 EELEC = -5460.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.9594 ------------------------------------------------------------------------------ NSTEP = 234 TIME(PS) = 0.234 TEMP(K) = 205.99 PRESS = 0.0 Etot = -3257.0711 EKtot = 759.5217 EPtot = -4016.5929 BOND = 587.0154 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 931.3159 EELEC = -5475.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.8516 ------------------------------------------------------------------------------ NSTEP = 235 TIME(PS) = 0.235 TEMP(K) = 219.79 PRESS = 0.0 Etot = -3275.6862 EKtot = 810.4224 EPtot = -4086.1086 BOND = 525.8357 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 932.7784 EELEC = -5485.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0701 ------------------------------------------------------------------------------ NSTEP = 236 TIME(PS) = 0.236 TEMP(K) = 201.71 PRESS = 0.0 Etot = -3252.6298 EKtot = 743.7433 EPtot = -3996.3731 BOND = 623.0549 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 934.5154 EELEC = -5495.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0052 ------------------------------------------------------------------------------ NSTEP = 237 TIME(PS) = 0.237 TEMP(K) = 200.98 PRESS = 0.0 Etot = -3258.2970 EKtot = 741.0582 EPtot = -3999.3552 BOND = 628.0541 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.6426 EELEC = -5506.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3942 ------------------------------------------------------------------------------ NSTEP = 238 TIME(PS) = 0.238 TEMP(K) = 208.30 PRESS = 0.0 Etot = -3267.8112 EKtot = 768.0606 EPtot = -4035.8717 BOND = 597.7671 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 938.8741 EELEC = -5515.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3263 ------------------------------------------------------------------------------ NSTEP = 239 TIME(PS) = 0.239 TEMP(K) = 202.71 PRESS = 0.0 Etot = -3252.0428 EKtot = 747.4447 EPtot = -3999.4875 BOND = 634.7650 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.1336 EELEC = -5518.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1643 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 0.240 TEMP(K) = 213.04 PRESS = 0.0 Etot = -3267.5384 EKtot = 785.5302 EPtot = -4053.0686 BOND = 574.6705 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 943.4685 EELEC = -5514.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4910 ------------------------------------------------------------------------------ NSTEP = 241 TIME(PS) = 0.241 TEMP(K) = 202.50 PRESS = 0.0 Etot = -3253.9633 EKtot = 746.6570 EPtot = -4000.6204 BOND = 618.2928 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 945.6972 EELEC = -5508.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8784 ------------------------------------------------------------------------------ NSTEP = 242 TIME(PS) = 0.242 TEMP(K) = 198.94 PRESS = 0.0 Etot = -3248.1806 EKtot = 733.5277 EPtot = -3981.7083 BOND = 630.0871 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.7936 EELEC = -5503.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9645 ------------------------------------------------------------------------------ NSTEP = 243 TIME(PS) = 0.243 TEMP(K) = 214.82 PRESS = 0.0 Etot = -3269.4429 EKtot = 792.0970 EPtot = -4061.5399 BOND = 545.5640 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 949.7301 EELEC = -5500.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7487 ------------------------------------------------------------------------------ NSTEP = 244 TIME(PS) = 0.244 TEMP(K) = 203.49 PRESS = 0.0 Etot = -3250.0556 EKtot = 750.3105 EPtot = -4000.3661 BOND = 600.1613 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 951.5497 EELEC = -5494.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7140 ------------------------------------------------------------------------------ NSTEP = 245 TIME(PS) = 0.245 TEMP(K) = 202.17 PRESS = 0.0 Etot = -3254.1758 EKtot = 745.4553 EPtot = -3999.6311 BOND = 588.5890 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 953.3708 EELEC = -5483.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3689 ------------------------------------------------------------------------------ NSTEP = 246 TIME(PS) = 0.246 TEMP(K) = 202.18 PRESS = 0.0 Etot = -3255.9472 EKtot = 745.4946 EPtot = -4001.4418 BOND = 569.9881 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 955.2389 EELEC = -5467.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7873 ------------------------------------------------------------------------------ NSTEP = 247 TIME(PS) = 0.247 TEMP(K) = 197.34 PRESS = 0.0 Etot = -3239.2676 EKtot = 727.6572 EPtot = -3966.9249 BOND = 590.2562 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 957.1006 EELEC = -5454.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5265 ------------------------------------------------------------------------------ NSTEP = 248 TIME(PS) = 0.248 TEMP(K) = 214.05 PRESS = 0.0 Etot = -3260.0185 EKtot = 789.2707 EPtot = -4049.2892 BOND = 501.5937 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.8795 EELEC = -5449.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.4049 ------------------------------------------------------------------------------ NSTEP = 249 TIME(PS) = 0.249 TEMP(K) = 204.04 PRESS = 0.0 Etot = -3248.2240 EKtot = 752.3552 EPtot = -4000.5793 BOND = 554.0851 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 960.4813 EELEC = -5454.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.6855 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 194.98 PRESS = 0.0 Etot = -3241.9492 EKtot = 718.9233 EPtot = -3960.8725 BOND = 602.7607 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 961.8843 EELEC = -5465.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.9373 ------------------------------------------------------------------------------ NB-update: NPAIRS = 653319 HBPAIR = 283820 NSTEP = 251 TIME(PS) = 0.251 TEMP(K) = 205.12 PRESS = 0.0 Etot = -3259.8571 EKtot = 756.3384 EPtot = -4016.1955 BOND = 556.7292 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.0898 EELEC = -5477.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7909 ------------------------------------------------------------------------------ NSTEP = 252 TIME(PS) = 0.252 TEMP(K) = 197.81 PRESS = 0.0 Etot = -3243.4614 EKtot = 729.3541 EPtot = -3972.8156 BOND = 611.4993 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.2855 EELEC = -5490.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0973 ------------------------------------------------------------------------------ NSTEP = 253 TIME(PS) = 0.253 TEMP(K) = 203.68 PRESS = 0.0 Etot = -3251.7295 EKtot = 751.0314 EPtot = -4002.7610 BOND = 595.3523 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 965.4228 EELEC = -5505.4228 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1133 ------------------------------------------------------------------------------ NSTEP = 254 TIME(PS) = 0.254 TEMP(K) = 200.86 PRESS = 0.0 Etot = -3250.5599 EKtot = 740.6303 EPtot = -3991.1902 BOND = 621.0393 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 966.3304 EELEC = -5520.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2122 ------------------------------------------------------------------------------ NSTEP = 255 TIME(PS) = 0.255 TEMP(K) = 191.12 PRESS = 0.0 Etot = -3233.8009 EKtot = 704.7019 EPtot = -3938.5028 BOND = 680.4420 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 967.0689 EELEC = -5528.3815 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6323 ------------------------------------------------------------------------------ NSTEP = 256 TIME(PS) = 0.256 TEMP(K) = 209.52 PRESS = 0.0 Etot = -3254.4364 EKtot = 772.5434 EPtot = -4026.9798 BOND = 587.7006 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 967.6139 EELEC = -5525.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6929 ------------------------------------------------------------------------------ NSTEP = 257 TIME(PS) = 0.257 TEMP(K) = 207.35 PRESS = 0.0 Etot = -3244.0981 EKtot = 764.5503 EPtot = -4008.6484 BOND = 595.9177 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 967.9863 EELEC = -5516.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1298 ------------------------------------------------------------------------------ NSTEP = 258 TIME(PS) = 0.258 TEMP(K) = 201.96 PRESS = 0.0 Etot = -3237.3008 EKtot = 744.6838 EPtot = -3981.9846 BOND = 615.4226 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 968.0879 EELEC = -5509.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9714 ------------------------------------------------------------------------------ NSTEP = 259 TIME(PS) = 0.259 TEMP(K) = 207.84 PRESS = 0.0 Etot = -3248.9340 EKtot = 766.3644 EPtot = -4015.2984 BOND = 579.7882 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 968.0038 EELEC = -5507.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4799 ------------------------------------------------------------------------------ NSTEP = 260 TIME(PS) = 0.260 TEMP(K) = 199.43 PRESS = 0.0 Etot = -3230.7669 EKtot = 735.3487 EPtot = -3966.1156 BOND = 627.1794 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 967.7156 EELEC = -5506.4466 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5641 ------------------------------------------------------------------------------ NSTEP = 261 TIME(PS) = 0.261 TEMP(K) = 210.49 PRESS = 0.0 Etot = -3243.3215 EKtot = 776.1126 EPtot = -4019.4341 BOND = 567.1545 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 967.4130 EELEC = -5500.2759 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7255 ------------------------------------------------------------------------------ NSTEP = 262 TIME(PS) = 0.262 TEMP(K) = 211.99 PRESS = 0.0 Etot = -3244.7728 EKtot = 781.6428 EPtot = -4026.4156 BOND = 551.3451 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 966.9583 EELEC = -5491.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.5238 ------------------------------------------------------------------------------ NSTEP = 263 TIME(PS) = 0.263 TEMP(K) = 199.94 PRESS = 0.0 Etot = -3226.6176 EKtot = 737.2144 EPtot = -3963.8320 BOND = 608.8435 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 966.4010 EELEC = -5485.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9793 ------------------------------------------------------------------------------ NSTEP = 264 TIME(PS) = 0.264 TEMP(K) = 211.88 PRESS = 0.0 Etot = -3244.1137 EKtot = 781.2662 EPtot = -4025.3799 BOND = 550.2473 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 965.5897 EELEC = -5486.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2872 ------------------------------------------------------------------------------ NSTEP = 265 TIME(PS) = 0.265 TEMP(K) = 209.60 PRESS = 0.0 Etot = -3235.4065 EKtot = 772.8499 EPtot = -4008.2564 BOND = 576.0387 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.4488 EELEC = -5494.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9129 ------------------------------------------------------------------------------ NSTEP = 266 TIME(PS) = 0.266 TEMP(K) = 209.47 PRESS = 0.0 Etot = -3234.5757 EKtot = 772.3725 EPtot = -4006.9482 BOND = 587.5137 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.9231 EELEC = -5504.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2791 ------------------------------------------------------------------------------ NSTEP = 267 TIME(PS) = 0.267 TEMP(K) = 213.47 PRESS = 0.0 Etot = -3244.4567 EKtot = 787.0976 EPtot = -4031.5543 BOND = 572.7126 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 961.0756 EELEC = -5512.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.8637 ------------------------------------------------------------------------------ NSTEP = 268 TIME(PS) = 0.268 TEMP(K) = 199.43 PRESS = 0.0 Etot = -3222.9876 EKtot = 735.3634 EPtot = -3958.3511 BOND = 655.4581 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 959.1530 EELEC = -5520.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.4759 ------------------------------------------------------------------------------ NSTEP = 269 TIME(PS) = 0.269 TEMP(K) = 210.02 PRESS = 0.0 Etot = -3236.8463 EKtot = 774.3980 EPtot = -4011.2444 BOND = 613.7747 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 957.2314 EELEC = -5530.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9427 ------------------------------------------------------------------------------ NSTEP = 270 TIME(PS) = 0.270 TEMP(K) = 214.20 PRESS = 0.0 Etot = -3238.9935 EKtot = 789.7922 EPtot = -4028.7857 BOND = 605.7253 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 955.4349 EELEC = -5538.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.5195 ------------------------------------------------------------------------------ NSTEP = 271 TIME(PS) = 0.271 TEMP(K) = 205.27 PRESS = 0.0 Etot = -3223.5344 EKtot = 756.8909 EPtot = -3980.4253 BOND = 658.3380 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 953.6871 EELEC = -5541.0419 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.4086 ------------------------------------------------------------------------------ NSTEP = 272 TIME(PS) = 0.272 TEMP(K) = 212.87 PRESS = 0.0 Etot = -3237.7674 EKtot = 784.9109 EPtot = -4022.6783 BOND = 610.1412 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 952.1443 EELEC = -5533.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6300 ------------------------------------------------------------------------------ NSTEP = 273 TIME(PS) = 0.273 TEMP(K) = 205.97 PRESS = 0.0 Etot = -3224.0945 EKtot = 759.4510 EPtot = -3983.5455 BOND = 637.9362 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 950.9624 EELEC = -5520.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9994 ------------------------------------------------------------------------------ NSTEP = 274 TIME(PS) = 0.274 TEMP(K) = 210.11 PRESS = 0.0 Etot = -3226.9925 EKtot = 774.7267 EPtot = -4001.7192 BOND = 608.0956 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 950.0732 EELEC = -5507.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.0661 ------------------------------------------------------------------------------ NSTEP = 275 TIME(PS) = 0.275 TEMP(K) = 217.34 PRESS = 0.0 Etot = -3241.1760 EKtot = 801.3761 EPtot = -4042.5521 BOND = 557.5630 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 949.3525 EELEC = -5497.7153 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7523 ------------------------------------------------------------------------------ NB-update: NPAIRS = 654066 HBPAIR = 284152 NSTEP = 276 TIME(PS) = 0.276 TEMP(K) = 202.15 PRESS = 0.0 Etot = -3221.8401 EKtot = 745.3698 EPtot = -3967.2099 BOND = 625.6504 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 948.7493 EELEC = -5490.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.5437 ------------------------------------------------------------------------------ NSTEP = 277 TIME(PS) = 0.277 TEMP(K) = 208.79 PRESS = 0.0 Etot = -3234.2025 EKtot = 769.8418 EPtot = -4004.0443 BOND = 582.7638 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 948.2760 EELEC = -5483.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6381 ------------------------------------------------------------------------------ NSTEP = 278 TIME(PS) = 0.278 TEMP(K) = 213.56 PRESS = 0.0 Etot = -3234.3784 EKtot = 787.4301 EPtot = -4021.8085 BOND = 562.1765 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.8345 EELEC = -5480.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6295 ------------------------------------------------------------------------------ NSTEP = 279 TIME(PS) = 0.279 TEMP(K) = 211.11 PRESS = 0.0 Etot = -3222.7449 EKtot = 778.4114 EPtot = -4001.1563 BOND = 586.0899 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.4803 EELEC = -5483.2716 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.4548 ------------------------------------------------------------------------------ NSTEP = 280 TIME(PS) = 0.280 TEMP(K) = 219.46 PRESS = 0.0 Etot = -3236.8581 EKtot = 809.1949 EPtot = -4046.0530 BOND = 549.9613 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.3045 EELEC = -5491.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6464 ------------------------------------------------------------------------------ NSTEP = 281 TIME(PS) = 0.281 TEMP(K) = 207.73 PRESS = 0.0 Etot = -3220.8534 EKtot = 765.9620 EPtot = -3986.8154 BOND = 621.0190 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.2392 EELEC = -5502.7186 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.3550 ------------------------------------------------------------------------------ NSTEP = 282 TIME(PS) = 0.282 TEMP(K) = 208.81 PRESS = 0.0 Etot = -3221.3223 EKtot = 769.9388 EPtot = -3991.2611 BOND = 626.2034 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.3245 EELEC = -5511.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2001 ------------------------------------------------------------------------------ NSTEP = 283 TIME(PS) = 0.283 TEMP(K) = 219.19 PRESS = 0.0 Etot = -3233.9329 EKtot = 808.1881 EPtot = -4042.1210 BOND = 580.5034 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.6105 EELEC = -5516.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.5538 ------------------------------------------------------------------------------ NSTEP = 284 TIME(PS) = 0.284 TEMP(K) = 208.42 PRESS = 0.0 Etot = -3216.1074 EKtot = 768.4857 EPtot = -3984.5931 BOND = 641.5995 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 948.0633 EELEC = -5521.0437 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2121 ------------------------------------------------------------------------------ NSTEP = 285 TIME(PS) = 0.285 TEMP(K) = 213.56 PRESS = 0.0 Etot = -3226.2609 EKtot = 787.4553 EPtot = -4013.7162 BOND = 616.8930 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 948.5445 EELEC = -5526.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.6626 ------------------------------------------------------------------------------ NSTEP = 286 TIME(PS) = 0.286 TEMP(K) = 213.29 PRESS = 0.0 Etot = -3223.9601 EKtot = 786.4593 EPtot = -4010.4194 BOND = 624.9110 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 949.1097 EELEC = -5532.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.3859 ------------------------------------------------------------------------------ NSTEP = 287 TIME(PS) = 0.287 TEMP(K) = 210.37 PRESS = 0.0 Etot = -3212.9945 EKtot = 775.6904 EPtot = -3988.6849 BOND = 646.2417 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 949.7866 EELEC = -5532.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.1703 ------------------------------------------------------------------------------ NSTEP = 288 TIME(PS) = 0.288 TEMP(K) = 221.25 PRESS = 0.0 Etot = -3230.5363 EKtot = 815.7987 EPtot = -4046.3350 BOND = 579.7701 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 950.7991 EELEC = -5525.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6800 ------------------------------------------------------------------------------ NSTEP = 289 TIME(PS) = 0.289 TEMP(K) = 209.10 PRESS = 0.0 Etot = -3216.7692 EKtot = 770.9915 EPtot = -3987.7607 BOND = 624.4604 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 952.0739 EELEC = -5513.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.1612 ------------------------------------------------------------------------------ NSTEP = 290 TIME(PS) = 0.290 TEMP(K) = 205.46 PRESS = 0.0 Etot = -3215.3472 EKtot = 757.5706 EPtot = -3972.9178 BOND = 624.7385 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 953.5244 EELEC = -5499.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.2242 ------------------------------------------------------------------------------ NSTEP = 291 TIME(PS) = 0.291 TEMP(K) = 212.77 PRESS = 0.0 Etot = -3226.7817 EKtot = 784.5464 EPtot = -4011.3280 BOND = 572.1617 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 954.9976 EELEC = -5486.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9173 ------------------------------------------------------------------------------ NSTEP = 292 TIME(PS) = 0.292 TEMP(K) = 206.26 PRESS = 0.0 Etot = -3212.4925 EKtot = 760.5471 EPtot = -3973.0396 BOND = 597.7292 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 956.3525 EELEC = -5474.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7521 ------------------------------------------------------------------------------ NSTEP = 293 TIME(PS) = 0.293 TEMP(K) = 214.04 PRESS = 0.0 Etot = -3225.9720 EKtot = 789.2200 EPtot = -4015.1920 BOND = 544.6046 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 957.3592 EELEC = -5464.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.0430 ------------------------------------------------------------------------------ NSTEP = 294 TIME(PS) = 0.294 TEMP(K) = 210.21 PRESS = 0.0 Etot = -3221.9411 EKtot = 775.0827 EPtot = -3997.0238 BOND = 556.9593 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.0517 EELEC = -5459.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5903 ------------------------------------------------------------------------------ NSTEP = 295 TIME(PS) = 0.295 TEMP(K) = 202.89 PRESS = 0.0 Etot = -3210.4957 EKtot = 748.1103 EPtot = -3958.6059 BOND = 597.6498 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.3642 EELEC = -5462.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2298 ------------------------------------------------------------------------------ NSTEP = 296 TIME(PS) = 0.296 TEMP(K) = 214.10 PRESS = 0.0 Etot = -3228.2897 EKtot = 789.4244 EPtot = -4017.7141 BOND = 549.1382 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.3175 EELEC = -5472.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5539 ------------------------------------------------------------------------------ NSTEP = 297 TIME(PS) = 0.297 TEMP(K) = 205.82 PRESS = 0.0 Etot = -3215.8537 EKtot = 758.9205 EPtot = -3974.7742 BOND = 606.1169 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.1968 EELEC = -5486.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7299 ------------------------------------------------------------------------------ NSTEP = 298 TIME(PS) = 0.298 TEMP(K) = 203.28 PRESS = 0.0 Etot = -3215.9783 EKtot = 749.5427 EPtot = -3965.5210 BOND = 625.8525 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.1930 EELEC = -5497.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2145 ------------------------------------------------------------------------------ NSTEP = 299 TIME(PS) = 0.299 TEMP(K) = 206.88 PRESS = 0.0 Etot = -3223.2414 EKtot = 762.8280 EPtot = -3986.0694 BOND = 610.0926 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.3909 EELEC = -5503.1173 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.4356 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 200.35 PRESS = 0.0 Etot = -3206.6686 EKtot = 738.7338 EPtot = -3945.4025 BOND = 653.5124 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.4998 EELEC = -5506.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.1724 ------------------------------------------------------------------------------ NB-update: NPAIRS = 654777 HBPAIR = 284468 NSTEP = 301 TIME(PS) = 0.301 TEMP(K) = 212.48 PRESS = 0.0 Etot = -3221.5802 EKtot = 783.4812 EPtot = -4005.0614 BOND = 597.6426 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.5074 EELEC = -5509.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.5600 ------------------------------------------------------------------------------ NSTEP = 302 TIME(PS) = 0.302 TEMP(K) = 209.97 PRESS = 0.0 Etot = -3218.6971 EKtot = 774.2213 EPtot = -3992.9185 BOND = 615.4936 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.1326 EELEC = -5514.4287 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.1161 ------------------------------------------------------------------------------ NSTEP = 303 TIME(PS) = 0.303 TEMP(K) = 200.93 PRESS = 0.0 Etot = -3209.2553 EKtot = 740.8923 EPtot = -3950.1476 BOND = 660.3081 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 957.4528 EELEC = -5515.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.1095 ------------------------------------------------------------------------------ NSTEP = 304 TIME(PS) = 0.304 TEMP(K) = 209.35 PRESS = 0.0 Etot = -3225.2686 EKtot = 771.9215 EPtot = -3997.1901 BOND = 607.0913 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 956.4688 EELEC = -5508.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.8451 ------------------------------------------------------------------------------ NSTEP = 305 TIME(PS) = 0.305 TEMP(K) = 202.59 PRESS = 0.0 Etot = -3213.6153 EKtot = 747.0059 EPtot = -3960.6212 BOND = 633.8221 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 955.2277 EELEC = -5497.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.4717 ------------------------------------------------------------------------------ NSTEP = 306 TIME(PS) = 0.306 TEMP(K) = 205.32 PRESS = 0.0 Etot = -3218.9267 EKtot = 757.0558 EPtot = -3975.9825 BOND = 609.0525 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 953.8546 EELEC = -5484.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0681 ------------------------------------------------------------------------------ NSTEP = 307 TIME(PS) = 0.307 TEMP(K) = 210.30 PRESS = 0.0 Etot = -3225.1951 EKtot = 775.4329 EPtot = -4000.6280 BOND = 575.9583 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 952.3921 EELEC = -5473.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4842 ------------------------------------------------------------------------------ NSTEP = 308 TIME(PS) = 0.308 TEMP(K) = 203.08 PRESS = 0.0 Etot = -3206.7590 EKtot = 748.8111 EPtot = -3955.5701 BOND = 612.2091 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 950.9780 EELEC = -5462.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0146 ------------------------------------------------------------------------------ NSTEP = 309 TIME(PS) = 0.309 TEMP(K) = 215.25 PRESS = 0.0 Etot = -3220.7492 EKtot = 793.6594 EPtot = -4014.4086 BOND = 543.8085 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 949.5702 EELEC = -5451.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1329 ------------------------------------------------------------------------------ NSTEP = 310 TIME(PS) = 0.310 TEMP(K) = 214.67 PRESS = 0.0 Etot = -3218.2296 EKtot = 791.5491 EPtot = -4009.7787 BOND = 543.7412 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.9060 EELEC = -5444.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4742 ------------------------------------------------------------------------------ NSTEP = 311 TIME(PS) = 0.311 TEMP(K) = 208.56 PRESS = 0.0 Etot = -3210.0834 EKtot = 768.9954 EPtot = -3979.0788 BOND = 583.6712 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 945.7330 EELEC = -5451.5123 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9706 ------------------------------------------------------------------------------ NSTEP = 312 TIME(PS) = 0.312 TEMP(K) = 214.02 PRESS = 0.0 Etot = -3222.3648 EKtot = 789.1322 EPtot = -4011.4970 BOND = 572.9346 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 943.0763 EELEC = -5470.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9296 ------------------------------------------------------------------------------ NSTEP = 313 TIME(PS) = 0.313 TEMP(K) = 206.03 PRESS = 0.0 Etot = -3208.5098 EKtot = 759.6793 EPtot = -3968.1890 BOND = 640.7545 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 940.3418 EELEC = -5493.2372 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0481 ------------------------------------------------------------------------------ NSTEP = 314 TIME(PS) = 0.314 TEMP(K) = 212.00 PRESS = 0.0 Etot = -3212.7963 EKtot = 781.6870 EPtot = -3994.4833 BOND = 633.1454 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 937.8249 EELEC = -5510.5684 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8851 ------------------------------------------------------------------------------ NSTEP = 315 TIME(PS) = 0.315 TEMP(K) = 218.33 PRESS = 0.0 Etot = -3218.3419 EKtot = 805.0232 EPtot = -4023.3651 BOND = 614.1625 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 935.6989 EELEC = -5518.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7603 ------------------------------------------------------------------------------ NSTEP = 316 TIME(PS) = 0.316 TEMP(K) = 210.69 PRESS = 0.0 Etot = -3202.4958 EKtot = 776.8540 EPtot = -3979.3498 BOND = 661.4294 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 933.8867 EELEC = -5519.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4041 ------------------------------------------------------------------------------ NSTEP = 317 TIME(PS) = 0.317 TEMP(K) = 219.77 PRESS = 0.0 Etot = -3215.2917 EKtot = 810.3564 EPtot = -4025.6482 BOND = 615.0643 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 932.2473 EELEC = -5517.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5473 ------------------------------------------------------------------------------ NSTEP = 318 TIME(PS) = 0.318 TEMP(K) = 218.54 PRESS = 0.0 Etot = -3210.7469 EKtot = 805.8159 EPtot = -4016.5628 BOND = 620.7793 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 930.6103 EELEC = -5513.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8401 ------------------------------------------------------------------------------ NSTEP = 319 TIME(PS) = 0.319 TEMP(K) = 214.46 PRESS = 0.0 Etot = -3203.7801 EKtot = 790.7662 EPtot = -3994.5463 BOND = 634.5130 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 928.7862 EELEC = -5503.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0860 ------------------------------------------------------------------------------ NSTEP = 320 TIME(PS) = 0.320 TEMP(K) = 219.63 PRESS = 0.0 Etot = -3214.7862 EKtot = 809.8216 EPtot = -4024.6078 BOND = 592.3557 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.7922 EELEC = -5489.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9381 ------------------------------------------------------------------------------ NSTEP = 321 TIME(PS) = 0.321 TEMP(K) = 209.41 PRESS = 0.0 Etot = -3199.3748 EKtot = 772.1588 EPtot = -3971.5336 BOND = 636.1866 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.5836 EELEC = -5478.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2185 ------------------------------------------------------------------------------ NSTEP = 322 TIME(PS) = 0.322 TEMP(K) = 214.75 PRESS = 0.0 Etot = -3206.8348 EKtot = 791.8446 EPtot = -3998.6794 BOND = 604.1269 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.2600 EELEC = -5470.8299 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2364 ------------------------------------------------------------------------------ NSTEP = 323 TIME(PS) = 0.323 TEMP(K) = 222.31 PRESS = 0.0 Etot = -3214.2956 EKtot = 819.7012 EPtot = -4033.9968 BOND = 563.9815 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 920.1569 EELEC = -5464.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.5532 ------------------------------------------------------------------------------ NSTEP = 324 TIME(PS) = 0.324 TEMP(K) = 215.41 PRESS = 0.0 Etot = -3200.9638 EKtot = 794.2803 EPtot = -3995.2441 BOND = 594.3993 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 918.4844 EELEC = -5455.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9434 ------------------------------------------------------------------------------ NSTEP = 325 TIME(PS) = 0.325 TEMP(K) = 220.24 PRESS = 0.0 Etot = -3214.4966 EKtot = 812.0809 EPtot = -4026.5776 BOND = 552.1454 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 917.3712 EELEC = -5442.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.4428 ------------------------------------------------------------------------------ NB-update: NPAIRS = 655542 HBPAIR = 284808 NSTEP = 326 TIME(PS) = 0.326 TEMP(K) = 213.82 PRESS = 0.0 Etot = -3209.3703 EKtot = 788.3962 EPtot = -3997.7664 BOND = 573.5231 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 916.6260 EELEC = -5433.3073 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6082 ------------------------------------------------------------------------------ NSTEP = 327 TIME(PS) = 0.327 TEMP(K) = 210.40 PRESS = 0.0 Etot = -3204.3735 EKtot = 775.7851 EPtot = -3980.1586 BOND = 592.0047 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.8981 EELEC = -5432.7726 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2888 ------------------------------------------------------------------------------ NSTEP = 328 TIME(PS) = 0.328 TEMP(K) = 217.99 PRESS = 0.0 Etot = -3214.5027 EKtot = 803.7979 EPtot = -4018.3006 BOND = 564.8109 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.8592 EELEC = -5442.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2514 ------------------------------------------------------------------------------ NSTEP = 329 TIME(PS) = 0.329 TEMP(K) = 208.46 PRESS = 0.0 Etot = -3197.8672 EKtot = 768.6313 EPtot = -3966.4984 BOND = 634.7880 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.4558 EELEC = -5459.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9479 ------------------------------------------------------------------------------ NSTEP = 330 TIME(PS) = 0.330 TEMP(K) = 212.23 PRESS = 0.0 Etot = -3203.1555 EKtot = 782.5282 EPtot = -3985.6836 BOND = 632.3303 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.8571 EELEC = -5474.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9734 ------------------------------------------------------------------------------ NSTEP = 331 TIME(PS) = 0.331 TEMP(K) = 218.87 PRESS = 0.0 Etot = -3206.7813 EKtot = 807.0251 EPtot = -4013.8063 BOND = 615.0870 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.1970 EELEC = -5483.8418 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2485 ------------------------------------------------------------------------------ NSTEP = 332 TIME(PS) = 0.332 TEMP(K) = 215.32 PRESS = 0.0 Etot = -3193.0653 EKtot = 793.9330 EPtot = -3986.9983 BOND = 646.2037 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 908.6801 EELEC = -5486.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.1154 ------------------------------------------------------------------------------ NSTEP = 333 TIME(PS) = 0.333 TEMP(K) = 223.07 PRESS = 0.0 Etot = -3205.8061 EKtot = 822.4934 EPtot = -4028.2994 BOND = 603.9766 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 907.4240 EELEC = -5485.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.1597 ------------------------------------------------------------------------------ NSTEP = 334 TIME(PS) = 0.334 TEMP(K) = 214.66 PRESS = 0.0 Etot = -3197.6077 EKtot = 791.4895 EPtot = -3989.0972 BOND = 637.3194 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 906.4348 EELEC = -5479.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2352 ------------------------------------------------------------------------------ NSTEP = 335 TIME(PS) = 0.335 TEMP(K) = 208.82 PRESS = 0.0 Etot = -3191.0668 EKtot = 769.9610 EPtot = -3961.0278 BOND = 653.9708 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 905.6389 EELEC = -5467.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2245 ------------------------------------------------------------------------------ NSTEP = 336 TIME(PS) = 0.336 TEMP(K) = 217.66 PRESS = 0.0 Etot = -3203.2727 EKtot = 802.5589 EPtot = -4005.8316 BOND = 592.4693 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 904.8696 EELEC = -5449.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7269 ------------------------------------------------------------------------------ NSTEP = 337 TIME(PS) = 0.337 TEMP(K) = 212.02 PRESS = 0.0 Etot = -3189.5733 EKtot = 781.7628 EPtot = -3971.3361 BOND = 611.8245 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 903.8957 EELEC = -5433.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7342 ------------------------------------------------------------------------------ NSTEP = 338 TIME(PS) = 0.338 TEMP(K) = 217.24 PRESS = 0.0 Etot = -3196.7952 EKtot = 801.0304 EPtot = -3997.8255 BOND = 577.6782 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 902.7480 EELEC = -5424.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3092 ------------------------------------------------------------------------------ NSTEP = 339 TIME(PS) = 0.339 TEMP(K) = 220.38 PRESS = 0.0 Etot = -3200.9097 EKtot = 812.5976 EPtot = -4013.5073 BOND = 562.6058 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 901.5663 EELEC = -5424.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.0643 ------------------------------------------------------------------------------ NSTEP = 340 TIME(PS) = 0.340 TEMP(K) = 214.63 PRESS = 0.0 Etot = -3189.1872 EKtot = 791.3839 EPtot = -3980.5711 BOND = 598.7008 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.6792 EELEC = -5426.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3402 ------------------------------------------------------------------------------ NSTEP = 341 TIME(PS) = 0.341 TEMP(K) = 222.69 PRESS = 0.0 Etot = -3204.0742 EKtot = 821.1199 EPtot = -4025.1940 BOND = 554.2629 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.1582 EELEC = -5425.7204 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8947 ------------------------------------------------------------------------------ NSTEP = 342 TIME(PS) = 0.342 TEMP(K) = 215.50 PRESS = 0.0 Etot = -3195.8249 EKtot = 794.5931 EPtot = -3990.4180 BOND = 587.8063 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.1364 EELEC = -5424.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0826 ------------------------------------------------------------------------------ NSTEP = 343 TIME(PS) = 0.343 TEMP(K) = 209.58 PRESS = 0.0 Etot = -3191.1220 EKtot = 772.7823 EPtot = -3963.9043 BOND = 616.3967 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.4639 EELEC = -5427.0532 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7116 ------------------------------------------------------------------------------ NSTEP = 344 TIME(PS) = 0.344 TEMP(K) = 215.60 PRESS = 0.0 Etot = -3201.6473 EKtot = 794.9512 EPtot = -3996.5986 BOND = 590.6938 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.8882 EELEC = -5434.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.5665 ------------------------------------------------------------------------------ NSTEP = 345 TIME(PS) = 0.345 TEMP(K) = 209.87 PRESS = 0.0 Etot = -3186.8283 EKtot = 773.8218 EPtot = -3960.6501 BOND = 635.9755 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 901.1453 EELEC = -5443.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8682 ------------------------------------------------------------------------------ NSTEP = 346 TIME(PS) = 0.346 TEMP(K) = 217.33 PRESS = 0.0 Etot = -3192.8229 EKtot = 801.3351 EPtot = -3994.1580 BOND = 610.6424 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 901.0060 EELEC = -5451.9613 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8451 ------------------------------------------------------------------------------ NSTEP = 347 TIME(PS) = 0.347 TEMP(K) = 220.04 PRESS = 0.0 Etot = -3192.6949 EKtot = 811.3486 EPtot = -4004.0435 BOND = 605.0655 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.3879 EELEC = -5456.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1447 ------------------------------------------------------------------------------ NSTEP = 348 TIME(PS) = 0.348 TEMP(K) = 211.65 PRESS = 0.0 Etot = -3178.1820 EKtot = 780.4183 EPtot = -3958.6003 BOND = 652.3550 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 899.4944 EELEC = -5458.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.3697 ------------------------------------------------------------------------------ NSTEP = 349 TIME(PS) = 0.349 TEMP(K) = 218.39 PRESS = 0.0 Etot = -3190.3864 EKtot = 805.2442 EPtot = -3995.6306 BOND = 615.2321 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 898.5069 EELEC = -5457.0931 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2765 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 0.350 TEMP(K) = 213.22 PRESS = 0.0 Etot = -3184.4988 EKtot = 786.2087 EPtot = -3970.7075 BOND = 636.8936 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.7269 EELEC = -5452.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7927 ------------------------------------------------------------------------------ NB-update: NPAIRS = 656190 HBPAIR = 285096 NSTEP = 351 TIME(PS) = 0.351 TEMP(K) = 210.26 PRESS = 0.0 Etot = -3181.6610 EKtot = 775.2701 EPtot = -3956.9311 BOND = 640.0436 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.3113 EELEC = -5440.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3159 ------------------------------------------------------------------------------ NSTEP = 352 TIME(PS) = 0.352 TEMP(K) = 215.94 PRESS = 0.0 Etot = -3190.3963 EKtot = 796.2365 EPtot = -3986.6328 BOND = 592.4619 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.2739 EELEC = -5423.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3587 ------------------------------------------------------------------------------ NSTEP = 353 TIME(PS) = 0.353 TEMP(K) = 210.54 PRESS = 0.0 Etot = -3175.5983 EKtot = 776.3165 EPtot = -3951.9147 BOND = 609.4035 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.2887 EELEC = -5405.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2838 ------------------------------------------------------------------------------ NSTEP = 354 TIME(PS) = 0.354 TEMP(K) = 219.73 PRESS = 0.0 Etot = -3182.2317 EKtot = 810.1886 EPtot = -3992.4203 BOND = 559.5503 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.2980 EELEC = -5395.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7413 ------------------------------------------------------------------------------ NSTEP = 355 TIME(PS) = 0.355 TEMP(K) = 224.29 PRESS = 0.0 Etot = -3184.8041 EKtot = 827.0200 EPtot = -4011.8241 BOND = 541.0872 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.1317 EELEC = -5395.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3458 ------------------------------------------------------------------------------ NSTEP = 356 TIME(PS) = 0.356 TEMP(K) = 216.23 PRESS = 0.0 Etot = -3172.5098 EKtot = 797.3086 EPtot = -3969.8184 BOND = 590.8313 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.8372 EELEC = -5403.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0296 ------------------------------------------------------------------------------ NSTEP = 357 TIME(PS) = 0.357 TEMP(K) = 220.55 PRESS = 0.0 Etot = -3184.4380 EKtot = 813.2369 EPtot = -3997.6749 BOND = 569.9802 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.4605 EELEC = -5411.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.8577 ------------------------------------------------------------------------------ NSTEP = 358 TIME(PS) = 0.358 TEMP(K) = 214.53 PRESS = 0.0 Etot = -3176.5561 EKtot = 791.0079 EPtot = -3967.5640 BOND = 607.1094 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.1103 EELEC = -5418.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.8747 ------------------------------------------------------------------------------ NSTEP = 359 TIME(PS) = 0.359 TEMP(K) = 214.47 PRESS = 0.0 Etot = -3175.2023 EKtot = 790.7893 EPtot = -3965.9916 BOND = 618.9486 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.8629 EELEC = -5428.8805 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9227 ------------------------------------------------------------------------------ NSTEP = 360 TIME(PS) = 0.360 TEMP(K) = 221.94 PRESS = 0.0 Etot = -3184.6173 EKtot = 818.3301 EPtot = -4002.9473 BOND = 595.3392 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.7341 EELEC = -5441.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7919 ------------------------------------------------------------------------------ NSTEP = 361 TIME(PS) = 0.361 TEMP(K) = 215.53 PRESS = 0.0 Etot = -3170.9262 EKtot = 794.6920 EPtot = -3965.6182 BOND = 645.7922 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.6984 EELEC = -5453.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7350 ------------------------------------------------------------------------------ NSTEP = 362 TIME(PS) = 0.362 TEMP(K) = 222.29 PRESS = 0.0 Etot = -3178.9790 EKtot = 819.6424 EPtot = -3998.6214 BOND = 618.9236 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.6130 EELEC = -5458.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3052 ------------------------------------------------------------------------------ NSTEP = 363 TIME(PS) = 0.363 TEMP(K) = 224.92 PRESS = 0.0 Etot = -3182.3152 EKtot = 829.3159 EPtot = -4011.6311 BOND = 606.0345 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.4606 EELEC = -5458.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0219 ------------------------------------------------------------------------------ NSTEP = 364 TIME(PS) = 0.364 TEMP(K) = 218.00 PRESS = 0.0 Etot = -3175.6378 EKtot = 803.8242 EPtot = -3979.4620 BOND = 638.0009 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.2536 EELEC = -5456.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5394 ------------------------------------------------------------------------------ NSTEP = 365 TIME(PS) = 0.365 TEMP(K) = 220.89 PRESS = 0.0 Etot = -3187.8746 EKtot = 814.4584 EPtot = -4002.3330 BOND = 615.9941 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.2263 EELEC = -5455.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2089 ------------------------------------------------------------------------------ NSTEP = 366 TIME(PS) = 0.366 TEMP(K) = 212.51 PRESS = 0.0 Etot = -3179.2910 EKtot = 783.5854 EPtot = -3962.8764 BOND = 652.9330 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.4655 EELEC = -5452.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.8416 ------------------------------------------------------------------------------ NSTEP = 367 TIME(PS) = 0.367 TEMP(K) = 212.00 PRESS = 0.0 Etot = -3177.3342 EKtot = 781.6922 EPtot = -3959.0264 BOND = 645.1823 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.0160 EELEC = -5441.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.5504 ------------------------------------------------------------------------------ NSTEP = 368 TIME(PS) = 0.368 TEMP(K) = 220.65 PRESS = 0.0 Etot = -3188.3845 EKtot = 813.5774 EPtot = -4001.9619 BOND = 582.2629 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.8678 EELEC = -5422.7363 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3563 ------------------------------------------------------------------------------ NSTEP = 369 TIME(PS) = 0.369 TEMP(K) = 215.25 PRESS = 0.0 Etot = -3177.3164 EKtot = 793.6915 EPtot = -3971.0079 BOND = 594.0818 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.8642 EELEC = -5404.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7585 ------------------------------------------------------------------------------ NSTEP = 370 TIME(PS) = 0.370 TEMP(K) = 219.53 PRESS = 0.0 Etot = -3183.6532 EKtot = 809.4406 EPtot = -3993.0938 BOND = 559.0448 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 898.8528 EELEC = -5391.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.4146 ------------------------------------------------------------------------------ NSTEP = 371 TIME(PS) = 0.371 TEMP(K) = 219.11 PRESS = 0.0 Etot = -3184.1270 EKtot = 807.9259 EPtot = -3992.0529 BOND = 553.3257 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 899.7423 EELEC = -5385.6928 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.4282 ------------------------------------------------------------------------------ NSTEP = 372 TIME(PS) = 0.372 TEMP(K) = 212.85 PRESS = 0.0 Etot = -3175.1414 EKtot = 784.8201 EPtot = -3959.9615 BOND = 584.5439 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.4697 EELEC = -5386.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4308 ------------------------------------------------------------------------------ NSTEP = 373 TIME(PS) = 0.373 TEMP(K) = 217.88 PRESS = 0.0 Etot = -3185.8415 EKtot = 803.3622 EPtot = -3989.2037 BOND = 561.0804 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.9607 EELEC = -5393.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4496 ------------------------------------------------------------------------------ NSTEP = 374 TIME(PS) = 0.374 TEMP(K) = 210.72 PRESS = 0.0 Etot = -3177.6549 EKtot = 776.9591 EPtot = -3954.6140 BOND = 608.6037 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 901.1982 EELEC = -5406.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6391 ------------------------------------------------------------------------------ NSTEP = 375 TIME(PS) = 0.375 TEMP(K) = 210.80 PRESS = 0.0 Etot = -3176.9955 EKtot = 777.2787 EPtot = -3954.2742 BOND = 628.2249 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 901.4403 EELEC = -5425.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0415 ------------------------------------------------------------------------------ NB-update: NPAIRS = 656550 HBPAIR = 285256 NSTEP = 376 TIME(PS) = 0.376 TEMP(K) = 219.23 PRESS = 0.0 Etot = -3184.6745 EKtot = 808.3567 EPtot = -3993.0313 BOND = 609.1307 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 901.9163 EELEC = -5446.5385 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5397 ------------------------------------------------------------------------------ NSTEP = 377 TIME(PS) = 0.377 TEMP(K) = 216.68 PRESS = 0.0 Etot = -3175.9796 EKtot = 798.9581 EPtot = -3974.9377 BOND = 643.6238 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 902.8223 EELEC = -5464.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5993 ------------------------------------------------------------------------------ NSTEP = 378 TIME(PS) = 0.378 TEMP(K) = 222.35 PRESS = 0.0 Etot = -3185.1628 EKtot = 819.8529 EPtot = -4005.0156 BOND = 621.7046 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 903.9501 EELEC = -5474.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1906 ------------------------------------------------------------------------------ NSTEP = 379 TIME(PS) = 0.379 TEMP(K) = 220.59 PRESS = 0.0 Etot = -3183.6007 EKtot = 813.3509 EPtot = -3996.9516 BOND = 630.6405 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 905.1719 EELEC = -5476.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6311 ------------------------------------------------------------------------------ NSTEP = 380 TIME(PS) = 0.380 TEMP(K) = 214.97 PRESS = 0.0 Etot = -3174.8121 EKtot = 792.6624 EPtot = -3967.4746 BOND = 656.9879 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 906.2191 EELEC = -5473.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3675 ------------------------------------------------------------------------------ NSTEP = 381 TIME(PS) = 0.381 TEMP(K) = 221.90 PRESS = 0.0 Etot = -3184.9075 EKtot = 818.1999 EPtot = -4003.1074 BOND = 618.1025 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 907.0429 EELEC = -5470.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2550 ------------------------------------------------------------------------------ NSTEP = 382 TIME(PS) = 0.382 TEMP(K) = 217.94 PRESS = 0.0 Etot = -3176.6833 EKtot = 803.5845 EPtot = -3980.2679 BOND = 637.2268 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 907.6339 EELEC = -5468.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2074 ------------------------------------------------------------------------------ NSTEP = 383 TIME(PS) = 0.383 TEMP(K) = 218.33 PRESS = 0.0 Etot = -3174.8335 EKtot = 805.0395 EPtot = -3979.8730 BOND = 632.4055 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 908.0299 EELEC = -5464.3851 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9232 ------------------------------------------------------------------------------ NSTEP = 384 TIME(PS) = 0.384 TEMP(K) = 225.06 PRESS = 0.0 Etot = -3180.8224 EKtot = 829.8534 EPtot = -4010.6759 BOND = 593.3339 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 908.3290 EELEC = -5455.2609 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0778 ------------------------------------------------------------------------------ NSTEP = 385 TIME(PS) = 0.385 TEMP(K) = 222.38 PRESS = 0.0 Etot = -3169.3246 EKtot = 819.9781 EPtot = -3989.3027 BOND = 604.8298 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 908.5248 EELEC = -5444.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0566 ------------------------------------------------------------------------------ NSTEP = 386 TIME(PS) = 0.386 TEMP(K) = 228.91 PRESS = 0.0 Etot = -3179.5112 EKtot = 844.0535 EPtot = -4023.5647 BOND = 562.8147 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 908.8382 EELEC = -5437.1962 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0214 ------------------------------------------------------------------------------ NSTEP = 387 TIME(PS) = 0.387 TEMP(K) = 225.35 PRESS = 0.0 Etot = -3179.1603 EKtot = 830.9128 EPtot = -4010.0731 BOND = 573.4274 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.2957 EELEC = -5435.0862 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7100 ------------------------------------------------------------------------------ NSTEP = 388 TIME(PS) = 0.388 TEMP(K) = 217.08 PRESS = 0.0 Etot = -3168.8758 EKtot = 800.4361 EPtot = -3969.3118 BOND = 615.4698 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.8000 EELEC = -5436.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3232 ------------------------------------------------------------------------------ NSTEP = 389 TIME(PS) = 0.389 TEMP(K) = 222.30 PRESS = 0.0 Etot = -3178.6465 EKtot = 819.6855 EPtot = -3998.3320 BOND = 589.2816 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.2580 EELEC = -5438.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5829 ------------------------------------------------------------------------------ NSTEP = 390 TIME(PS) = 0.390 TEMP(K) = 219.49 PRESS = 0.0 Etot = -3170.4690 EKtot = 809.3201 EPtot = -3979.7891 BOND = 613.3531 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.6122 EELEC = -5443.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.2686 ------------------------------------------------------------------------------ NSTEP = 391 TIME(PS) = 0.391 TEMP(K) = 222.02 PRESS = 0.0 Etot = -3171.1363 EKtot = 818.6486 EPtot = -3989.7849 BOND = 612.4452 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.8732 EELEC = -5453.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.3155 ------------------------------------------------------------------------------ NSTEP = 392 TIME(PS) = 0.392 TEMP(K) = 225.11 PRESS = 0.0 Etot = -3175.9203 EKtot = 830.0366 EPtot = -4005.9569 BOND = 608.7052 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.2059 EELEC = -5468.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4151 ------------------------------------------------------------------------------ NSTEP = 393 TIME(PS) = 0.393 TEMP(K) = 218.45 PRESS = 0.0 Etot = -3164.6763 EKtot = 805.4687 EPtot = -3970.1449 BOND = 656.2347 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.6170 EELEC = -5481.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6325 ------------------------------------------------------------------------------ NSTEP = 394 TIME(PS) = 0.394 TEMP(K) = 223.82 PRESS = 0.0 Etot = -3171.5126 EKtot = 825.2704 EPtot = -3996.7830 BOND = 635.2385 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 912.1096 EELEC = -5486.8107 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3204 ------------------------------------------------------------------------------ NSTEP = 395 TIME(PS) = 0.395 TEMP(K) = 223.13 PRESS = 0.0 Etot = -3169.0392 EKtot = 822.7273 EPtot = -3991.7666 BOND = 637.3045 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 912.6959 EELEC = -5484.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6952 ------------------------------------------------------------------------------ NSTEP = 396 TIME(PS) = 0.396 TEMP(K) = 216.57 PRESS = 0.0 Etot = -3161.9534 EKtot = 798.5262 EPtot = -3960.4795 BOND = 659.5970 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.3619 EELEC = -5476.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1492 ------------------------------------------------------------------------------ NSTEP = 397 TIME(PS) = 0.397 TEMP(K) = 219.30 PRESS = 0.0 Etot = -3168.9163 EKtot = 808.6233 EPtot = -3977.5397 BOND = 631.5230 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.0340 EELEC = -5466.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8774 ------------------------------------------------------------------------------ NSTEP = 398 TIME(PS) = 0.398 TEMP(K) = 216.24 PRESS = 0.0 Etot = -3161.2889 EKtot = 797.3260 EPtot = -3958.6149 BOND = 639.6718 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.7078 EELEC = -5455.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8703 ------------------------------------------------------------------------------ NSTEP = 399 TIME(PS) = 0.399 TEMP(K) = 221.72 PRESS = 0.0 Etot = -3165.9813 EKtot = 817.5361 EPtot = -3983.5174 BOND = 604.6411 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.2593 EELEC = -5443.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5851 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 226.19 PRESS = 0.0 Etot = -3173.6959 EKtot = 834.0286 EPtot = -4007.7244 BOND = 570.2931 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.6271 EELEC = -5433.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.5458 ------------------------------------------------------------------------------ NB-update: NPAIRS = 658107 HBPAIR = 285948 NSTEP = 401 TIME(PS) = 0.401 TEMP(K) = 217.20 PRESS = 0.0 Etot = -3163.9588 EKtot = 800.8669 EPtot = -3964.8257 BOND = 604.4332 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.8708 EELEC = -5425.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.6842 ------------------------------------------------------------------------------ NSTEP = 402 TIME(PS) = 0.402 TEMP(K) = 219.82 PRESS = 0.0 Etot = -3172.5051 EKtot = 810.5390 EPtot = -3983.0440 BOND = 581.2421 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 916.2212 EELEC = -5422.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8660 ------------------------------------------------------------------------------ NSTEP = 403 TIME(PS) = 0.403 TEMP(K) = 218.65 PRESS = 0.0 Etot = -3169.8130 EKtot = 806.2144 EPtot = -3976.0275 BOND = 589.1032 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 916.8363 EELEC = -5424.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1960 ------------------------------------------------------------------------------ NSTEP = 404 TIME(PS) = 0.404 TEMP(K) = 216.77 PRESS = 0.0 Etot = -3163.8242 EKtot = 799.2901 EPtot = -3963.1143 BOND = 607.4399 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 917.5983 EELEC = -5430.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9392 ------------------------------------------------------------------------------ NSTEP = 405 TIME(PS) = 0.405 TEMP(K) = 220.70 PRESS = 0.0 Etot = -3170.0666 EKtot = 813.7608 EPtot = -3983.8274 BOND = 593.0971 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 918.5042 EELEC = -5437.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1833 ------------------------------------------------------------------------------ NSTEP = 406 TIME(PS) = 0.406 TEMP(K) = 214.62 PRESS = 0.0 Etot = -3159.9719 EKtot = 791.3499 EPtot = -3951.3218 BOND = 630.8605 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 919.3715 EELEC = -5444.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5052 ------------------------------------------------------------------------------ NSTEP = 407 TIME(PS) = 0.407 TEMP(K) = 218.71 PRESS = 0.0 Etot = -3163.2255 EKtot = 806.4530 EPtot = -3969.6786 BOND = 618.5960 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 920.1462 EELEC = -5451.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9344 ------------------------------------------------------------------------------ NSTEP = 408 TIME(PS) = 0.408 TEMP(K) = 224.48 PRESS = 0.0 Etot = -3168.4752 EKtot = 827.7109 EPtot = -3996.1861 BOND = 602.3016 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 920.7815 EELEC = -5461.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3617 ------------------------------------------------------------------------------ NSTEP = 409 TIME(PS) = 0.409 TEMP(K) = 218.83 PRESS = 0.0 Etot = -3159.8915 EKtot = 806.8698 EPtot = -3966.7613 BOND = 644.1586 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.1302 EELEC = -5473.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4869 ------------------------------------------------------------------------------ NSTEP = 410 TIME(PS) = 0.410 TEMP(K) = 220.08 PRESS = 0.0 Etot = -3165.6721 EKtot = 811.4739 EPtot = -3977.1460 BOND = 641.8583 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.2497 EELEC = -5481.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0285 ------------------------------------------------------------------------------ NSTEP = 411 TIME(PS) = 0.411 TEMP(K) = 217.06 PRESS = 0.0 Etot = -3162.7097 EKtot = 800.3401 EPtot = -3963.0497 BOND = 655.3194 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.3184 EELEC = -5481.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0368 ------------------------------------------------------------------------------ NSTEP = 412 TIME(PS) = 0.412 TEMP(K) = 217.60 PRESS = 0.0 Etot = -3159.9302 EKtot = 802.3294 EPtot = -3962.2595 BOND = 648.3222 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.2886 EELEC = -5475.1462 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7242 ------------------------------------------------------------------------------ NSTEP = 413 TIME(PS) = 0.413 TEMP(K) = 224.98 PRESS = 0.0 Etot = -3166.9527 EKtot = 829.5679 EPtot = -3996.5205 BOND = 602.5740 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.3752 EELEC = -5463.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5448 ------------------------------------------------------------------------------ NSTEP = 414 TIME(PS) = 0.414 TEMP(K) = 218.41 PRESS = 0.0 Etot = -3156.2373 EKtot = 805.3266 EPtot = -3961.5639 BOND = 625.7141 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.5292 EELEC = -5451.7278 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0794 ------------------------------------------------------------------------------ NSTEP = 415 TIME(PS) = 0.415 TEMP(K) = 219.76 PRESS = 0.0 Etot = -3156.7337 EKtot = 810.3208 EPtot = -3967.0545 BOND = 607.4931 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.7693 EELEC = -5439.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1194 ------------------------------------------------------------------------------ NSTEP = 416 TIME(PS) = 0.416 TEMP(K) = 224.75 PRESS = 0.0 Etot = -3157.6257 EKtot = 828.6943 EPtot = -3986.3201 BOND = 575.4417 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.0215 EELEC = -5427.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5298 ------------------------------------------------------------------------------ NSTEP = 417 TIME(PS) = 0.417 TEMP(K) = 222.74 PRESS = 0.0 Etot = -3148.2615 EKtot = 821.2812 EPtot = -3969.5426 BOND = 584.3091 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.1931 EELEC = -5419.9486 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0963 ------------------------------------------------------------------------------ NSTEP = 418 TIME(PS) = 0.418 TEMP(K) = 226.91 PRESS = 0.0 Etot = -3156.3350 EKtot = 836.6620 EPtot = -3992.9970 BOND = 563.0199 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.2636 EELEC = -5421.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4374 ------------------------------------------------------------------------------ NSTEP = 419 TIME(PS) = 0.419 TEMP(K) = 219.78 PRESS = 0.0 Etot = -3149.2790 EKtot = 810.3694 EPtot = -3959.6484 BOND = 606.6072 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.2535 EELEC = -5431.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4361 ------------------------------------------------------------------------------ NSTEP = 420 TIME(PS) = 0.420 TEMP(K) = 217.62 PRESS = 0.0 Etot = -3146.4722 EKtot = 802.4008 EPtot = -3948.8730 BOND = 631.3386 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.2349 EELEC = -5444.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1757 ------------------------------------------------------------------------------ NSTEP = 421 TIME(PS) = 0.421 TEMP(K) = 225.18 PRESS = 0.0 Etot = -3155.9052 EKtot = 830.3091 EPtot = -3986.2143 BOND = 605.6681 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.3046 EELEC = -5455.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2146 ------------------------------------------------------------------------------ NSTEP = 422 TIME(PS) = 0.422 TEMP(K) = 221.01 PRESS = 0.0 Etot = -3146.6995 EKtot = 814.9325 EPtot = -3961.6320 BOND = 638.0981 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.4889 EELEC = -5463.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3641 ------------------------------------------------------------------------------ NSTEP = 423 TIME(PS) = 0.423 TEMP(K) = 222.81 PRESS = 0.0 Etot = -3148.1489 EKtot = 821.5401 EPtot = -3969.6890 BOND = 634.7074 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.6514 EELEC = -5467.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1040 ------------------------------------------------------------------------------ NSTEP = 424 TIME(PS) = 0.424 TEMP(K) = 222.87 PRESS = 0.0 Etot = -3146.8919 EKtot = 821.7583 EPtot = -3968.6502 BOND = 638.7816 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.9007 EELEC = -5470.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.6975 ------------------------------------------------------------------------------ NSTEP = 425 TIME(PS) = 0.425 TEMP(K) = 219.47 PRESS = 0.0 Etot = -3137.6892 EKtot = 809.2469 EPtot = -3946.9361 BOND = 660.5525 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.1458 EELEC = -5471.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5015 ------------------------------------------------------------------------------ NB-update: NPAIRS = 658548 HBPAIR = 286144 NSTEP = 426 TIME(PS) = 0.426 TEMP(K) = 226.60 PRESS = 0.0 Etot = -3146.0521 EKtot = 835.5170 EPtot = -3981.5691 BOND = 621.6819 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.3461 EELEC = -5467.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6517 ------------------------------------------------------------------------------ NSTEP = 427 TIME(PS) = 0.427 TEMP(K) = 220.82 PRESS = 0.0 Etot = -3137.9891 EKtot = 814.2142 EPtot = -3952.2032 BOND = 643.3615 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.5361 EELEC = -5461.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7206 ------------------------------------------------------------------------------ NSTEP = 428 TIME(PS) = 0.428 TEMP(K) = 216.39 PRESS = 0.0 Etot = -3136.2146 EKtot = 797.8943 EPtot = -3934.1089 BOND = 650.8506 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.6690 EELEC = -5451.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2483 ------------------------------------------------------------------------------ NSTEP = 429 TIME(PS) = 0.429 TEMP(K) = 221.34 PRESS = 0.0 Etot = -3146.7850 EKtot = 816.1313 EPtot = -3962.9162 BOND = 611.5784 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.8313 EELEC = -5440.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5378 ------------------------------------------------------------------------------ NSTEP = 430 TIME(PS) = 0.430 TEMP(K) = 217.98 PRESS = 0.0 Etot = -3140.2086 EKtot = 803.7532 EPtot = -3943.9618 BOND = 620.9161 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.1038 EELEC = -5431.3270 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6548 ------------------------------------------------------------------------------ NSTEP = 431 TIME(PS) = 0.431 TEMP(K) = 221.69 PRESS = 0.0 Etot = -3146.6059 EKtot = 817.4278 EPtot = -3964.0337 BOND = 590.1255 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.6310 EELEC = -5421.6039 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1863 ------------------------------------------------------------------------------ NSTEP = 432 TIME(PS) = 0.432 TEMP(K) = 219.63 PRESS = 0.0 Etot = -3145.4434 EKtot = 809.8239 EPtot = -3955.2673 BOND = 589.1212 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.3721 EELEC = -5412.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3451 ------------------------------------------------------------------------------ NSTEP = 433 TIME(PS) = 0.433 TEMP(K) = 213.85 PRESS = 0.0 Etot = -3136.3294 EKtot = 788.5056 EPtot = -3924.8350 BOND = 613.4962 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.2532 EELEC = -5406.0806 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.5038 ------------------------------------------------------------------------------ NSTEP = 434 TIME(PS) = 0.434 TEMP(K) = 221.97 PRESS = 0.0 Etot = -3146.0347 EKtot = 818.4630 EPtot = -3964.4977 BOND = 574.0932 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.0562 EELEC = -5406.4409 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2061 ------------------------------------------------------------------------------ NSTEP = 435 TIME(PS) = 0.435 TEMP(K) = 219.52 PRESS = 0.0 Etot = -3138.3759 EKtot = 809.4147 EPtot = -3947.7906 BOND = 599.1041 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.5103 EELEC = -5415.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.8481 ------------------------------------------------------------------------------ NSTEP = 436 TIME(PS) = 0.436 TEMP(K) = 216.91 PRESS = 0.0 Etot = -3135.6211 EKtot = 799.7931 EPtot = -3935.4141 BOND = 625.4859 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.6602 EELEC = -5430.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1056 ------------------------------------------------------------------------------ NSTEP = 437 TIME(PS) = 0.437 TEMP(K) = 220.32 PRESS = 0.0 Etot = -3141.6646 EKtot = 812.3558 EPtot = -3954.0204 BOND = 623.1723 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.4508 EELEC = -5447.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6007 ------------------------------------------------------------------------------ NSTEP = 438 TIME(PS) = 0.438 TEMP(K) = 217.87 PRESS = 0.0 Etot = -3132.1875 EKtot = 803.3338 EPtot = -3935.5213 BOND = 656.6959 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.9253 EELEC = -5461.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7091 ------------------------------------------------------------------------------ NSTEP = 439 TIME(PS) = 0.439 TEMP(K) = 225.94 PRESS = 0.0 Etot = -3139.9200 EKtot = 833.0814 EPtot = -3973.0014 BOND = 632.0410 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.4026 EELEC = -5473.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1884 ------------------------------------------------------------------------------ NSTEP = 440 TIME(PS) = 0.440 TEMP(K) = 226.37 PRESS = 0.0 Etot = -3139.7510 EKtot = 834.6944 EPtot = -3974.4453 BOND = 640.5242 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.1621 EELEC = -5482.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4155 ------------------------------------------------------------------------------ NSTEP = 441 TIME(PS) = 0.441 TEMP(K) = 219.84 PRESS = 0.0 Etot = -3131.5845 EKtot = 810.6075 EPtot = -3942.1920 BOND = 676.3563 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.1474 EELEC = -5486.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0066 ------------------------------------------------------------------------------ NSTEP = 442 TIME(PS) = 0.442 TEMP(K) = 225.25 PRESS = 0.0 Etot = -3139.7774 EKtot = 830.5543 EPtot = -3970.3316 BOND = 645.6193 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.2465 EELEC = -5484.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9991 ------------------------------------------------------------------------------ NSTEP = 443 TIME(PS) = 0.443 TEMP(K) = 224.05 PRESS = 0.0 Etot = -3135.6861 EKtot = 826.1134 EPtot = -3961.7994 BOND = 647.9343 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.2257 EELEC = -5477.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6384 ------------------------------------------------------------------------------ NSTEP = 444 TIME(PS) = 0.444 TEMP(K) = 225.39 PRESS = 0.0 Etot = -3137.8944 EKtot = 831.0686 EPtot = -3968.9630 BOND = 634.5986 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.9774 EELEC = -5470.8683 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6708 ------------------------------------------------------------------------------ NSTEP = 445 TIME(PS) = 0.445 TEMP(K) = 226.84 PRESS = 0.0 Etot = -3142.2438 EKtot = 836.4197 EPtot = -3978.6635 BOND = 621.0553 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.6129 EELEC = -5467.4244 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9073 ------------------------------------------------------------------------------ NSTEP = 446 TIME(PS) = 0.446 TEMP(K) = 220.40 PRESS = 0.0 Etot = -3130.5388 EKtot = 812.6838 EPtot = -3943.2226 BOND = 652.8031 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.2007 EELEC = -5464.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2230 ------------------------------------------------------------------------------ NSTEP = 447 TIME(PS) = 0.447 TEMP(K) = 227.69 PRESS = 0.0 Etot = -3138.7449 EKtot = 839.5638 EPtot = -3978.3087 BOND = 611.8322 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.9271 EELEC = -5457.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1397 ------------------------------------------------------------------------------ NSTEP = 448 TIME(PS) = 0.448 TEMP(K) = 230.93 PRESS = 0.0 Etot = -3140.2272 EKtot = 851.5085 EPtot = -3991.7357 BOND = 590.3821 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.9400 EELEC = -5449.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4348 ------------------------------------------------------------------------------ NSTEP = 449 TIME(PS) = 0.449 TEMP(K) = 226.24 PRESS = 0.0 Etot = -3131.8035 EKtot = 834.1932 EPtot = -3965.9967 BOND = 608.8689 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.1218 EELEC = -5442.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5307 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 0.450 TEMP(K) = 228.13 PRESS = 0.0 Etot = -3139.4967 EKtot = 841.1644 EPtot = -3980.6611 BOND = 590.3145 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.5263 EELEC = -5439.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0815 ------------------------------------------------------------------------------ NB-update: NPAIRS = 659331 HBPAIR = 286492 NSTEP = 451 TIME(PS) = 0.451 TEMP(K) = 223.05 PRESS = 0.0 Etot = -3133.8594 EKtot = 822.4219 EPtot = -3956.2813 BOND = 617.0209 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.9386 EELEC = -5442.8988 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3420 ------------------------------------------------------------------------------ NSTEP = 452 TIME(PS) = 0.452 TEMP(K) = 225.36 PRESS = 0.0 Etot = -3136.4267 EKtot = 830.9711 EPtot = -3967.3978 BOND = 614.4581 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.1935 EELEC = -5451.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3062 ------------------------------------------------------------------------------ NSTEP = 453 TIME(PS) = 0.453 TEMP(K) = 229.17 PRESS = 0.0 Etot = -3141.9872 EKtot = 845.0145 EPtot = -3987.0017 BOND = 605.9349 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.9339 EELEC = -5462.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7455 ------------------------------------------------------------------------------ NSTEP = 454 TIME(PS) = 0.454 TEMP(K) = 221.55 PRESS = 0.0 Etot = -3131.8420 EKtot = 816.8974 EPtot = -3948.7394 BOND = 655.7720 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.3325 EELEC = -5473.3459 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4980 ------------------------------------------------------------------------------ NSTEP = 455 TIME(PS) = 0.455 TEMP(K) = 224.86 PRESS = 0.0 Etot = -3136.7864 EKtot = 829.1048 EPtot = -3965.8912 BOND = 649.9428 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.6402 EELEC = -5484.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4774 ------------------------------------------------------------------------------ NSTEP = 456 TIME(PS) = 0.456 TEMP(K) = 227.73 PRESS = 0.0 Etot = -3136.8448 EKtot = 839.7089 EPtot = -3976.5537 BOND = 647.4840 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.1126 EELEC = -5493.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9430 ------------------------------------------------------------------------------ NSTEP = 457 TIME(PS) = 0.457 TEMP(K) = 226.17 PRESS = 0.0 Etot = -3130.3956 EKtot = 833.9312 EPtot = -3964.3268 BOND = 662.2029 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.0446 EELEC = -5494.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5970 ------------------------------------------------------------------------------ NSTEP = 458 TIME(PS) = 0.458 TEMP(K) = 228.95 PRESS = 0.0 Etot = -3136.4027 EKtot = 844.1814 EPtot = -3980.5841 BOND = 638.3549 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.5386 EELEC = -5486.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7372 ------------------------------------------------------------------------------ NSTEP = 459 TIME(PS) = 0.459 TEMP(K) = 221.38 PRESS = 0.0 Etot = -3127.6198 EKtot = 816.2745 EPtot = -3943.8943 BOND = 658.2911 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.1506 EELEC = -5470.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1043 ------------------------------------------------------------------------------ NSTEP = 460 TIME(PS) = 0.460 TEMP(K) = 221.88 PRESS = 0.0 Etot = -3128.2476 EKtot = 818.1155 EPtot = -3946.3630 BOND = 638.4006 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.5688 EELEC = -5454.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1261 ------------------------------------------------------------------------------ NSTEP = 461 TIME(PS) = 0.461 TEMP(K) = 228.35 PRESS = 0.0 Etot = -3136.4992 EKtot = 841.9752 EPtot = -3978.4744 BOND = 592.0085 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.5875 EELEC = -5441.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0197 ------------------------------------------------------------------------------ NSTEP = 462 TIME(PS) = 0.462 TEMP(K) = 223.29 PRESS = 0.0 Etot = -3126.4061 EKtot = 823.3181 EPtot = -3949.7242 BOND = 612.7437 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.1466 EELEC = -5432.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3508 ------------------------------------------------------------------------------ NSTEP = 463 TIME(PS) = 0.463 TEMP(K) = 225.22 PRESS = 0.0 Etot = -3130.3216 EKtot = 830.4375 EPtot = -3960.7590 BOND = 597.1666 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.5296 EELEC = -5426.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2598 ------------------------------------------------------------------------------ NSTEP = 464 TIME(PS) = 0.464 TEMP(K) = 224.21 PRESS = 0.0 Etot = -3127.9219 EKtot = 826.7062 EPtot = -3954.6281 BOND = 599.7098 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.7023 EELEC = -5422.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8021 ------------------------------------------------------------------------------ NSTEP = 465 TIME(PS) = 0.465 TEMP(K) = 223.11 PRESS = 0.0 Etot = -3122.5554 EKtot = 822.6454 EPtot = -3945.2008 BOND = 609.4391 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.8787 EELEC = -5423.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2407 ------------------------------------------------------------------------------ NSTEP = 466 TIME(PS) = 0.466 TEMP(K) = 229.37 PRESS = 0.0 Etot = -3131.8594 EKtot = 845.7397 EPtot = -3977.5992 BOND = 583.2205 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.3142 EELEC = -5429.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2168 ------------------------------------------------------------------------------ NSTEP = 467 TIME(PS) = 0.467 TEMP(K) = 222.59 PRESS = 0.0 Etot = -3122.0884 EKtot = 820.7397 EPtot = -3942.8281 BOND = 627.1016 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.1838 EELEC = -5438.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.6007 ------------------------------------------------------------------------------ NSTEP = 468 TIME(PS) = 0.468 TEMP(K) = 222.20 PRESS = 0.0 Etot = -3121.3141 EKtot = 819.2929 EPtot = -3940.6070 BOND = 638.5999 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.3623 EELEC = -5446.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6600 ------------------------------------------------------------------------------ NSTEP = 469 TIME(PS) = 0.469 TEMP(K) = 228.89 PRESS = 0.0 Etot = -3128.4580 EKtot = 843.9888 EPtot = -3972.4467 BOND = 614.1300 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.6467 EELEC = -5454.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8554 ------------------------------------------------------------------------------ NSTEP = 470 TIME(PS) = 0.470 TEMP(K) = 227.67 PRESS = 0.0 Etot = -3121.4528 EKtot = 839.4578 EPtot = -3960.9105 BOND = 634.5129 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.7173 EELEC = -5464.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.6367 ------------------------------------------------------------------------------ NSTEP = 471 TIME(PS) = 0.471 TEMP(K) = 231.42 PRESS = 0.0 Etot = -3128.0107 EKtot = 853.2908 EPtot = -3981.3015 BOND = 626.0906 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.3575 EELEC = -5476.9588 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7908 ------------------------------------------------------------------------------ NSTEP = 472 TIME(PS) = 0.472 TEMP(K) = 227.83 PRESS = 0.0 Etot = -3126.1718 EKtot = 840.0672 EPtot = -3966.2391 BOND = 654.5510 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.8840 EELEC = -5488.8968 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7773 ------------------------------------------------------------------------------ NSTEP = 473 TIME(PS) = 0.473 TEMP(K) = 224.58 PRESS = 0.0 Etot = -3121.5243 EKtot = 828.0651 EPtot = -3949.5894 BOND = 677.9675 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.5533 EELEC = -5494.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0902 ------------------------------------------------------------------------------ NSTEP = 474 TIME(PS) = 0.474 TEMP(K) = 233.13 PRESS = 0.0 Etot = -3132.5831 EKtot = 859.5933 EPtot = -3992.1764 BOND = 631.5770 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 921.5849 EELEC = -5490.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0788 ------------------------------------------------------------------------------ NSTEP = 475 TIME(PS) = 0.475 TEMP(K) = 229.86 PRESS = 0.0 Etot = -3124.4787 EKtot = 847.5418 EPtot = -3972.0205 BOND = 640.5881 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.0673 EELEC = -5480.5756 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.1004 ------------------------------------------------------------------------------ NB-update: NPAIRS = 660114 HBPAIR = 286840 NSTEP = 476 TIME(PS) = 0.476 TEMP(K) = 228.22 PRESS = 0.0 Etot = -3122.4516 EKtot = 841.5097 EPtot = -3963.9613 BOND = 637.0630 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.7365 EELEC = -5470.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.6778 ------------------------------------------------------------------------------ NSTEP = 477 TIME(PS) = 0.477 TEMP(K) = 230.83 PRESS = 0.0 Etot = -3126.3016 EKtot = 851.1224 EPtot = -3977.4239 BOND = 614.0047 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 923.4315 EELEC = -5460.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5648 ------------------------------------------------------------------------------ NSTEP = 478 TIME(PS) = 0.478 TEMP(K) = 229.04 PRESS = 0.0 Etot = -3118.2220 EKtot = 844.5120 EPtot = -3962.7341 BOND = 618.3411 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.2719 EELEC = -5449.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8957 ------------------------------------------------------------------------------ NSTEP = 479 TIME(PS) = 0.479 TEMP(K) = 236.64 PRESS = 0.0 Etot = -3125.0124 EKtot = 872.5548 EPtot = -3997.5672 BOND = 571.5166 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.2272 EELEC = -5438.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1762 ------------------------------------------------------------------------------ NSTEP = 480 TIME(PS) = 0.480 TEMP(K) = 232.39 PRESS = 0.0 Etot = -3119.5982 EKtot = 856.8753 EPtot = -3976.4735 BOND = 585.5658 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.2327 EELEC = -5433.2936 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9783 ------------------------------------------------------------------------------ NSTEP = 481 TIME(PS) = 0.481 TEMP(K) = 224.81 PRESS = 0.0 Etot = -3113.3420 EKtot = 828.9423 EPtot = -3942.2843 BOND = 622.9894 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.1997 EELEC = -5438.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9372 ------------------------------------------------------------------------------ NSTEP = 482 TIME(PS) = 0.482 TEMP(K) = 230.16 PRESS = 0.0 Etot = -3120.1762 EKtot = 848.6435 EPtot = -3968.8196 BOND = 607.4520 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 928.1735 EELEC = -5450.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4285 ------------------------------------------------------------------------------ NSTEP = 483 TIME(PS) = 0.483 TEMP(K) = 229.62 PRESS = 0.0 Etot = -3112.8996 EKtot = 846.6491 EPtot = -3959.5487 BOND = 627.8828 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 929.4189 EELEC = -5461.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.1713 ------------------------------------------------------------------------------ NSTEP = 484 TIME(PS) = 0.484 TEMP(K) = 230.86 PRESS = 0.0 Etot = -3114.4500 EKtot = 851.2305 EPtot = -3965.6805 BOND = 626.7172 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 931.0094 EELEC = -5468.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8270 ------------------------------------------------------------------------------ NSTEP = 485 TIME(PS) = 0.485 TEMP(K) = 229.62 PRESS = 0.0 Etot = -3116.9581 EKtot = 846.6705 EPtot = -3963.6286 BOND = 628.1475 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 932.9299 EELEC = -5470.7572 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9487 ------------------------------------------------------------------------------ NSTEP = 486 TIME(PS) = 0.486 TEMP(K) = 224.11 PRESS = 0.0 Etot = -3108.4986 EKtot = 826.3384 EPtot = -3934.8370 BOND = 656.9038 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 934.7305 EELEC = -5472.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8195 ------------------------------------------------------------------------------ NSTEP = 487 TIME(PS) = 0.487 TEMP(K) = 231.82 PRESS = 0.0 Etot = -3117.9280 EKtot = 854.7697 EPtot = -3972.6978 BOND = 623.4595 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.0725 EELEC = -5477.4411 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.7886 ------------------------------------------------------------------------------ NSTEP = 488 TIME(PS) = 0.488 TEMP(K) = 231.77 PRESS = 0.0 Etot = -3117.1440 EKtot = 854.6033 EPtot = -3971.7472 BOND = 630.9889 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 937.0445 EELEC = -5483.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0137 ------------------------------------------------------------------------------ NSTEP = 489 TIME(PS) = 0.489 TEMP(K) = 225.62 PRESS = 0.0 Etot = -3111.5236 EKtot = 831.9172 EPtot = -3943.4408 BOND = 659.6970 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 937.8907 EELEC = -5484.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0535 ------------------------------------------------------------------------------ NSTEP = 490 TIME(PS) = 0.490 TEMP(K) = 227.38 PRESS = 0.0 Etot = -3118.5879 EKtot = 838.4217 EPtot = -3957.0095 BOND = 637.3728 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 938.8712 EELEC = -5478.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5076 ------------------------------------------------------------------------------ NSTEP = 491 TIME(PS) = 0.491 TEMP(K) = 225.33 PRESS = 0.0 Etot = -3112.4138 EKtot = 830.8460 EPtot = -3943.2598 BOND = 638.9011 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.9612 EELEC = -5469.1514 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9707 ------------------------------------------------------------------------------ NSTEP = 492 TIME(PS) = 0.492 TEMP(K) = 230.83 PRESS = 0.0 Etot = -3116.0727 EKtot = 851.1185 EPtot = -3967.1912 BOND = 607.5964 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.2664 EELEC = -5463.4384 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.6156 ------------------------------------------------------------------------------ NSTEP = 493 TIME(PS) = 0.493 TEMP(K) = 233.50 PRESS = 0.0 Etot = -3118.8694 EKtot = 860.9800 EPtot = -3979.8494 BOND = 590.7000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.8416 EELEC = -5461.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.3109 ------------------------------------------------------------------------------ NSTEP = 494 TIME(PS) = 0.494 TEMP(K) = 225.54 PRESS = 0.0 Etot = -3108.5991 EKtot = 831.6309 EPtot = -3940.2300 BOND = 625.0096 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 944.7745 EELEC = -5458.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.1433 ------------------------------------------------------------------------------ NSTEP = 495 TIME(PS) = 0.495 TEMP(K) = 229.41 PRESS = 0.0 Etot = -3114.8385 EKtot = 845.8943 EPtot = -3960.7329 BOND = 597.3231 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.0204 EELEC = -5455.3738 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -49.7025 ------------------------------------------------------------------------------ NSTEP = 496 TIME(PS) = 0.496 TEMP(K) = 230.82 PRESS = 0.0 Etot = -3114.6002 EKtot = 851.0926 EPtot = -3965.6927 BOND = 589.7932 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 949.4824 EELEC = -5455.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -49.1754 ------------------------------------------------------------------------------ NSTEP = 497 TIME(PS) = 0.497 TEMP(K) = 229.56 PRESS = 0.0 Etot = -3112.8887 EKtot = 846.4477 EPtot = -3959.3364 BOND = 603.3782 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 951.6850 EELEC = -5464.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.1275 ------------------------------------------------------------------------------ NSTEP = 498 TIME(PS) = 0.498 TEMP(K) = 230.26 PRESS = 0.0 Etot = -3118.1439 EKtot = 849.0366 EPtot = -3967.1805 BOND = 611.3022 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 953.6740 EELEC = -5480.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9168 ------------------------------------------------------------------------------ NSTEP = 499 TIME(PS) = 0.499 TEMP(K) = 223.64 PRESS = 0.0 Etot = -3110.6157 EKtot = 824.6162 EPtot = -3935.2320 BOND = 658.7903 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 955.6583 EELEC = -5496.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.0866 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 227.98 PRESS = 0.0 Etot = -3113.9727 EKtot = 840.6331 EPtot = -3954.6058 BOND = 648.3292 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 957.9102 EELEC = -5507.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2648 ------------------------------------------------------------------------------ NB-update: NPAIRS = 661194 HBPAIR = 287320 NSTEP = 501 TIME(PS) = 0.501 TEMP(K) = 233.10 PRESS = 0.0 Etot = -3118.2487 EKtot = 859.5027 EPtot = -3977.7514 BOND = 627.8873 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 960.3950 EELEC = -5512.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9199 ------------------------------------------------------------------------------ NSTEP = 502 TIME(PS) = 0.502 TEMP(K) = 227.11 PRESS = 0.0 Etot = -3110.7292 EKtot = 837.4191 EPtot = -3948.1484 BOND = 656.9164 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.0302 EELEC = -5512.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6039 ------------------------------------------------------------------------------ NSTEP = 503 TIME(PS) = 0.503 TEMP(K) = 227.67 PRESS = 0.0 Etot = -3116.6529 EKtot = 839.4785 EPtot = -3956.1313 BOND = 647.4052 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 965.5186 EELEC = -5512.4110 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6441 ------------------------------------------------------------------------------ NSTEP = 504 TIME(PS) = 0.504 TEMP(K) = 225.63 PRESS = 0.0 Etot = -3112.8631 EKtot = 831.9501 EPtot = -3944.8131 BOND = 654.2897 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 967.7335 EELEC = -5510.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1088 ------------------------------------------------------------------------------ NSTEP = 505 TIME(PS) = 0.505 TEMP(K) = 225.86 PRESS = 0.0 Etot = -3109.0020 EKtot = 832.8126 EPtot = -3941.8146 BOND = 647.4809 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 969.7907 EELEC = -5504.2027 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8835 ------------------------------------------------------------------------------ NSTEP = 506 TIME(PS) = 0.506 TEMP(K) = 229.93 PRESS = 0.0 Etot = -3116.2834 EKtot = 847.7878 EPtot = -3964.0712 BOND = 611.6010 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 971.8108 EELEC = -5493.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0362 ------------------------------------------------------------------------------ NSTEP = 507 TIME(PS) = 0.507 TEMP(K) = 222.20 PRESS = 0.0 Etot = -3106.1194 EKtot = 819.2937 EPtot = -3925.4131 BOND = 637.3707 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 973.8470 EELEC = -5482.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8805 ------------------------------------------------------------------------------ NSTEP = 508 TIME(PS) = 0.508 TEMP(K) = 223.11 PRESS = 0.0 Etot = -3108.6599 EKtot = 822.6712 EPtot = -3931.3310 BOND = 622.7869 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 975.8280 EELEC = -5476.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7865 ------------------------------------------------------------------------------ NSTEP = 509 TIME(PS) = 0.509 TEMP(K) = 226.88 PRESS = 0.0 Etot = -3113.1043 EKtot = 836.5648 EPtot = -3949.6691 BOND = 599.5691 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 977.9341 EELEC = -5474.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9390 ------------------------------------------------------------------------------ NSTEP = 510 TIME(PS) = 0.510 TEMP(K) = 224.41 PRESS = 0.0 Etot = -3106.1377 EKtot = 827.4441 EPtot = -3933.5818 BOND = 612.1092 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 980.3849 EELEC = -5474.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7226 ------------------------------------------------------------------------------ NSTEP = 511 TIME(PS) = 0.511 TEMP(K) = 226.79 PRESS = 0.0 Etot = -3111.9908 EKtot = 836.2317 EPtot = -3948.2225 BOND = 595.7706 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 983.2385 EELEC = -5475.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.0464 ------------------------------------------------------------------------------ NSTEP = 512 TIME(PS) = 0.512 TEMP(K) = 221.72 PRESS = 0.0 Etot = -3106.5331 EKtot = 817.5285 EPtot = -3924.0616 BOND = 622.1826 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 986.2816 EELEC = -5478.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8248 ------------------------------------------------------------------------------ NSTEP = 513 TIME(PS) = 0.513 TEMP(K) = 222.36 PRESS = 0.0 Etot = -3106.0272 EKtot = 819.9015 EPtot = -3925.9287 BOND = 627.6813 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 989.1390 EELEC = -5487.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0335 ------------------------------------------------------------------------------ NSTEP = 514 TIME(PS) = 0.514 TEMP(K) = 229.23 PRESS = 0.0 Etot = -3112.6418 EKtot = 845.2303 EPtot = -3957.8720 BOND = 608.6504 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 991.4975 EELEC = -5502.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.1547 ------------------------------------------------------------------------------ NSTEP = 515 TIME(PS) = 0.515 TEMP(K) = 224.39 PRESS = 0.0 Etot = -3104.0679 EKtot = 827.3855 EPtot = -3931.4535 BOND = 651.1377 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 993.3083 EELEC = -5520.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3363 ------------------------------------------------------------------------------ NSTEP = 516 TIME(PS) = 0.516 TEMP(K) = 224.02 PRESS = 0.0 Etot = -3106.9638 EKtot = 826.0105 EPtot = -3932.9743 BOND = 665.2966 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 994.7290 EELEC = -5536.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3402 ------------------------------------------------------------------------------ NSTEP = 517 TIME(PS) = 0.517 TEMP(K) = 225.25 PRESS = 0.0 Etot = -3109.3714 EKtot = 830.5479 EPtot = -3939.9193 BOND = 669.0465 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 995.9186 EELEC = -5546.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0937 ------------------------------------------------------------------------------ NSTEP = 518 TIME(PS) = 0.518 TEMP(K) = 225.56 PRESS = 0.0 Etot = -3104.8774 EKtot = 831.6866 EPtot = -3936.5639 BOND = 675.4227 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 997.0439 EELEC = -5549.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.3648 ------------------------------------------------------------------------------ NSTEP = 519 TIME(PS) = 0.519 TEMP(K) = 231.33 PRESS = 0.0 Etot = -3110.2953 EKtot = 852.9853 EPtot = -3963.2806 BOND = 646.3903 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 998.2996 EELEC = -5548.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0973 ------------------------------------------------------------------------------ NSTEP = 520 TIME(PS) = 0.520 TEMP(K) = 226.71 PRESS = 0.0 Etot = -3102.6456 EKtot = 835.9329 EPtot = -3938.5784 BOND = 662.0441 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 999.9174 EELEC = -5542.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1094 ------------------------------------------------------------------------------ NSTEP = 521 TIME(PS) = 0.521 TEMP(K) = 223.30 PRESS = 0.0 Etot = -3098.2046 EKtot = 823.3595 EPtot = -3921.5642 BOND = 664.1394 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1001.6681 EELEC = -5529.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2451 ------------------------------------------------------------------------------ NSTEP = 522 TIME(PS) = 0.522 TEMP(K) = 228.12 PRESS = 0.0 Etot = -3106.0167 EKtot = 841.1171 EPtot = -3947.1338 BOND = 620.3392 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1003.1733 EELEC = -5511.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0376 ------------------------------------------------------------------------------ NSTEP = 523 TIME(PS) = 0.523 TEMP(K) = 225.67 PRESS = 0.0 Etot = -3101.1868 EKtot = 832.0831 EPtot = -3933.2699 BOND = 618.2456 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1004.1328 EELEC = -5497.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6159 ------------------------------------------------------------------------------ NSTEP = 524 TIME(PS) = 0.524 TEMP(K) = 226.39 PRESS = 0.0 Etot = -3104.1487 EKtot = 834.7708 EPtot = -3938.9196 BOND = 604.7844 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1004.2849 EELEC = -5491.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9765 ------------------------------------------------------------------------------ NSTEP = 525 TIME(PS) = 0.525 TEMP(K) = 224.30 PRESS = 0.0 Etot = -3103.1428 EKtot = 827.0576 EPtot = -3930.2004 BOND = 614.7809 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1003.8584 EELEC = -5493.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5032 ------------------------------------------------------------------------------ NB-update: NPAIRS = 661662 HBPAIR = 287528 NSTEP = 526 TIME(PS) = 0.526 TEMP(K) = 220.99 PRESS = 0.0 Etot = -3098.1899 EKtot = 814.8566 EPtot = -3913.0464 BOND = 637.7022 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1003.3090 EELEC = -5498.9191 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.1385 ------------------------------------------------------------------------------ NSTEP = 527 TIME(PS) = 0.527 TEMP(K) = 228.42 PRESS = 0.0 Etot = -3107.7916 EKtot = 842.2201 EPtot = -3950.0116 BOND = 604.3603 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1002.8817 EELEC = -5501.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5337 ------------------------------------------------------------------------------ NSTEP = 528 TIME(PS) = 0.528 TEMP(K) = 227.59 PRESS = 0.0 Etot = -3103.7030 EKtot = 839.1794 EPtot = -3942.8824 BOND = 613.8761 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1002.4702 EELEC = -5503.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6590 ------------------------------------------------------------------------------ NSTEP = 529 TIME(PS) = 0.529 TEMP(K) = 225.37 PRESS = 0.0 Etot = -3099.0414 EKtot = 830.9895 EPtot = -3930.0310 BOND = 632.3394 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1002.0159 EELEC = -5509.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8144 ------------------------------------------------------------------------------ NSTEP = 530 TIME(PS) = 0.530 TEMP(K) = 227.46 PRESS = 0.0 Etot = -3103.9359 EKtot = 838.6934 EPtot = -3942.6293 BOND = 631.1310 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1001.4760 EELEC = -5521.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0692 ------------------------------------------------------------------------------ NSTEP = 531 TIME(PS) = 0.531 TEMP(K) = 225.25 PRESS = 0.0 Etot = -3099.6097 EKtot = 830.5529 EPtot = -3930.1625 BOND = 658.5862 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1000.7579 EELEC = -5534.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0689 ------------------------------------------------------------------------------ NSTEP = 532 TIME(PS) = 0.532 TEMP(K) = 230.26 PRESS = 0.0 Etot = -3104.5856 EKtot = 849.0161 EPtot = -3953.6017 BOND = 649.1503 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 999.5268 EELEC = -5545.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8813 ------------------------------------------------------------------------------ NSTEP = 533 TIME(PS) = 0.533 TEMP(K) = 230.87 PRESS = 0.0 Etot = -3104.6047 EKtot = 851.2631 EPtot = -3955.8679 BOND = 655.5073 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 997.7040 EELEC = -5551.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7221 ------------------------------------------------------------------------------ NSTEP = 534 TIME(PS) = 0.534 TEMP(K) = 225.53 PRESS = 0.0 Etot = -3096.4546 EKtot = 831.5652 EPtot = -3928.0197 BOND = 687.8392 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 995.4963 EELEC = -5553.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6230 ------------------------------------------------------------------------------ NSTEP = 535 TIME(PS) = 0.535 TEMP(K) = 231.63 PRESS = 0.0 Etot = -3105.5448 EKtot = 854.0699 EPtot = -3959.6147 BOND = 657.9108 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 993.3152 EELEC = -5553.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6763 ------------------------------------------------------------------------------ NSTEP = 536 TIME(PS) = 0.536 TEMP(K) = 230.90 PRESS = 0.0 Etot = -3100.8871 EKtot = 851.3729 EPtot = -3952.2600 BOND = 660.9648 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 991.5715 EELEC = -5546.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3658 ------------------------------------------------------------------------------ NSTEP = 537 TIME(PS) = 0.537 TEMP(K) = 229.57 PRESS = 0.0 Etot = -3098.6197 EKtot = 846.4675 EPtot = -3945.0872 BOND = 655.2358 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 990.3059 EELEC = -5531.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1074 ------------------------------------------------------------------------------ NSTEP = 538 TIME(PS) = 0.538 TEMP(K) = 229.59 PRESS = 0.0 Etot = -3103.5238 EKtot = 846.5450 EPtot = -3950.0688 BOND = 630.0381 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 989.1983 EELEC = -5510.5726 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7325 ------------------------------------------------------------------------------ NSTEP = 539 TIME(PS) = 0.539 TEMP(K) = 222.63 PRESS = 0.0 Etot = -3094.0226 EKtot = 820.8859 EPtot = -3914.9085 BOND = 645.0826 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 987.8796 EELEC = -5490.8895 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9812 ------------------------------------------------------------------------------ NSTEP = 540 TIME(PS) = 0.540 TEMP(K) = 227.89 PRESS = 0.0 Etot = -3098.2451 EKtot = 840.2739 EPtot = -3938.5191 BOND = 607.8726 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 986.1206 EELEC = -5476.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5153 ------------------------------------------------------------------------------ NSTEP = 541 TIME(PS) = 0.541 TEMP(K) = 229.75 PRESS = 0.0 Etot = -3098.9788 EKtot = 847.1311 EPtot = -3946.1099 BOND = 595.1377 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 984.0848 EELEC = -5469.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6355 ------------------------------------------------------------------------------ NSTEP = 542 TIME(PS) = 0.542 TEMP(K) = 225.13 PRESS = 0.0 Etot = -3092.2060 EKtot = 830.1024 EPtot = -3922.3084 BOND = 618.1481 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 981.7546 EELEC = -5465.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2901 ------------------------------------------------------------------------------ NSTEP = 543 TIME(PS) = 0.543 TEMP(K) = 228.48 PRESS = 0.0 Etot = -3099.1460 EKtot = 842.4580 EPtot = -3941.6039 BOND = 600.4695 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 979.2184 EELEC = -5465.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0028 ------------------------------------------------------------------------------ NSTEP = 544 TIME(PS) = 0.544 TEMP(K) = 225.18 PRESS = 0.0 Etot = -3094.6067 EKtot = 830.2818 EPtot = -3924.8885 BOND = 623.2108 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 976.8158 EELEC = -5469.6535 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2616 ------------------------------------------------------------------------------ NSTEP = 545 TIME(PS) = 0.545 TEMP(K) = 226.68 PRESS = 0.0 Etot = -3095.5992 EKtot = 835.8215 EPtot = -3931.4207 BOND = 626.3791 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 974.9272 EELEC = -5477.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2720 ------------------------------------------------------------------------------ NSTEP = 546 TIME(PS) = 0.546 TEMP(K) = 228.95 PRESS = 0.0 Etot = -3100.2160 EKtot = 844.1847 EPtot = -3944.4007 BOND = 622.1092 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 973.8390 EELEC = -5483.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4191 ------------------------------------------------------------------------------ NSTEP = 547 TIME(PS) = 0.547 TEMP(K) = 221.64 PRESS = 0.0 Etot = -3090.7593 EKtot = 817.2354 EPtot = -3907.9947 BOND = 664.2048 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 973.3256 EELEC = -5487.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8433 ------------------------------------------------------------------------------ NSTEP = 548 TIME(PS) = 0.548 TEMP(K) = 225.97 PRESS = 0.0 Etot = -3097.9350 EKtot = 833.2204 EPtot = -3931.1554 BOND = 643.6734 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 972.8508 EELEC = -5489.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1263 ------------------------------------------------------------------------------ NSTEP = 549 TIME(PS) = 0.549 TEMP(K) = 229.04 PRESS = 0.0 Etot = -3099.4482 EKtot = 844.5184 EPtot = -3943.9666 BOND = 634.2732 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 971.9435 EELEC = -5493.2420 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9413 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 0.550 TEMP(K) = 228.03 PRESS = 0.0 Etot = -3094.8453 EKtot = 840.8006 EPtot = -3935.6459 BOND = 647.9158 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 970.4757 EELEC = -5497.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3681 ------------------------------------------------------------------------------ NB-update: NPAIRS = 661887 HBPAIR = 287628 NSTEP = 551 TIME(PS) = 0.551 TEMP(K) = 231.94 PRESS = 0.0 Etot = -3101.3918 EKtot = 855.2027 EPtot = -3956.5945 BOND = 631.5550 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 968.6673 EELEC = -5499.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1584 ------------------------------------------------------------------------------ NSTEP = 552 TIME(PS) = 0.552 TEMP(K) = 226.34 PRESS = 0.0 Etot = -3092.4270 EKtot = 834.5592 EPtot = -3926.9862 BOND = 660.2027 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 966.9811 EELEC = -5496.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5009 ------------------------------------------------------------------------------ NSTEP = 553 TIME(PS) = 0.553 TEMP(K) = 228.08 PRESS = 0.0 Etot = -3092.9197 EKtot = 840.9999 EPtot = -3933.9196 BOND = 645.4682 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 965.7007 EELEC = -5488.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3870 ------------------------------------------------------------------------------ NSTEP = 554 TIME(PS) = 0.554 TEMP(K) = 232.68 PRESS = 0.0 Etot = -3097.6838 EKtot = 857.9585 EPtot = -3955.6423 BOND = 613.6376 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.9134 EELEC = -5479.1244 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0690 ------------------------------------------------------------------------------ NSTEP = 555 TIME(PS) = 0.555 TEMP(K) = 227.66 PRESS = 0.0 Etot = -3088.3871 EKtot = 839.4327 EPtot = -3927.8198 BOND = 631.7321 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.6468 EELEC = -5469.2679 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9308 ------------------------------------------------------------------------------ NSTEP = 556 TIME(PS) = 0.556 TEMP(K) = 231.15 PRESS = 0.0 Etot = -3094.1890 EKtot = 852.2916 EPtot = -3946.4806 BOND = 605.4496 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.6736 EELEC = -5460.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8858 ------------------------------------------------------------------------------ NSTEP = 557 TIME(PS) = 0.557 TEMP(K) = 231.83 PRESS = 0.0 Etot = -3092.1713 EKtot = 854.8131 EPtot = -3946.9845 BOND = 600.5617 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.7495 EELEC = -5455.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0097 ------------------------------------------------------------------------------ NSTEP = 558 TIME(PS) = 0.558 TEMP(K) = 232.51 PRESS = 0.0 Etot = -3088.7764 EKtot = 857.3367 EPtot = -3946.1130 BOND = 602.0104 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.4937 EELEC = -5455.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9559 ------------------------------------------------------------------------------ NSTEP = 559 TIME(PS) = 0.559 TEMP(K) = 237.67 PRESS = 0.0 Etot = -3096.1754 EKtot = 876.3278 EPtot = -3972.5032 BOND = 583.7745 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.8138 EELEC = -5463.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3011 ------------------------------------------------------------------------------ NSTEP = 560 TIME(PS) = 0.560 TEMP(K) = 230.91 PRESS = 0.0 Etot = -3088.9095 EKtot = 851.4271 EPtot = -3940.3367 BOND = 632.6263 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.8459 EELEC = -5478.9539 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8550 ------------------------------------------------------------------------------ NSTEP = 561 TIME(PS) = 0.561 TEMP(K) = 231.46 PRESS = 0.0 Etot = -3092.2094 EKtot = 853.4339 EPtot = -3945.6433 BOND = 647.7098 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 961.9115 EELEC = -5497.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1438 ------------------------------------------------------------------------------ NSTEP = 562 TIME(PS) = 0.562 TEMP(K) = 236.53 PRESS = 0.0 Etot = -3097.2688 EKtot = 872.1361 EPtot = -3969.4049 BOND = 639.9527 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 961.3877 EELEC = -5512.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9996 ------------------------------------------------------------------------------ NSTEP = 563 TIME(PS) = 0.563 TEMP(K) = 234.30 PRESS = 0.0 Etot = -3088.4590 EKtot = 863.9374 EPtot = -3952.3963 BOND = 666.7868 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 961.5120 EELEC = -5524.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4464 ------------------------------------------------------------------------------ NSTEP = 564 TIME(PS) = 0.564 TEMP(K) = 238.83 PRESS = 0.0 Etot = -3092.6446 EKtot = 880.6100 EPtot = -3973.2545 BOND = 649.4340 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.1460 EELEC = -5529.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9483 ------------------------------------------------------------------------------ NSTEP = 565 TIME(PS) = 0.565 TEMP(K) = 237.85 PRESS = 0.0 Etot = -3090.4255 EKtot = 877.0156 EPtot = -3967.4411 BOND = 656.4290 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.9884 EELEC = -5532.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6718 ------------------------------------------------------------------------------ NSTEP = 566 TIME(PS) = 0.566 TEMP(K) = 238.01 PRESS = 0.0 Etot = -3085.0681 EKtot = 877.5969 EPtot = -3962.6651 BOND = 659.6441 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.6788 EELEC = -5530.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3460 ------------------------------------------------------------------------------ NSTEP = 567 TIME(PS) = 0.567 TEMP(K) = 246.17 PRESS = 0.0 Etot = -3091.4962 EKtot = 907.6823 EPtot = -3999.1785 BOND = 619.4019 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.8938 EELEC = -5526.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5618 ------------------------------------------------------------------------------ NSTEP = 568 TIME(PS) = 0.568 TEMP(K) = 241.57 PRESS = 0.0 Etot = -3083.6038 EKtot = 890.7204 EPtot = -3974.3242 BOND = 640.9164 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.5366 EELEC = -5524.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3367 ------------------------------------------------------------------------------ NSTEP = 569 TIME(PS) = 0.569 TEMP(K) = 239.74 PRESS = 0.0 Etot = -3082.4576 EKtot = 883.9917 EPtot = -3966.4492 BOND = 646.0788 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.9411 EELEC = -5522.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1496 ------------------------------------------------------------------------------ NSTEP = 570 TIME(PS) = 0.570 TEMP(K) = 243.43 PRESS = 0.0 Etot = -3085.7209 EKtot = 897.5860 EPtot = -3983.3069 BOND = 628.2805 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.3521 EELEC = -5520.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7732 ------------------------------------------------------------------------------ NSTEP = 571 TIME(PS) = 0.571 TEMP(K) = 242.76 PRESS = 0.0 Etot = -3076.2487 EKtot = 895.1199 EPtot = -3971.3686 BOND = 637.8237 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.0821 EELEC = -5516.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6041 ------------------------------------------------------------------------------ NSTEP = 572 TIME(PS) = 0.572 TEMP(K) = 248.82 PRESS = 0.0 Etot = -3080.3100 EKtot = 917.4682 EPtot = -3997.7781 BOND = 606.7744 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.1858 EELEC = -5513.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.5724 ------------------------------------------------------------------------------ NSTEP = 573 TIME(PS) = 0.573 TEMP(K) = 244.56 PRESS = 0.0 Etot = -3075.3987 EKtot = 901.7523 EPtot = -3977.1510 BOND = 622.3958 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.6369 EELEC = -5510.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.3715 ------------------------------------------------------------------------------ NSTEP = 574 TIME(PS) = 0.574 TEMP(K) = 237.78 PRESS = 0.0 Etot = -3069.7076 EKtot = 876.7492 EPtot = -3946.4568 BOND = 647.8221 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.2659 EELEC = -5507.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.1107 ------------------------------------------------------------------------------ NSTEP = 575 TIME(PS) = 0.575 TEMP(K) = 241.86 PRESS = 0.0 Etot = -3077.7588 EKtot = 891.8073 EPtot = -3969.5661 BOND = 620.7186 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.8480 EELEC = -5503.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.7328 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662175 HBPAIR = 287756 NSTEP = 576 TIME(PS) = 0.576 TEMP(K) = 237.63 PRESS = 0.0 Etot = -3070.4753 EKtot = 876.2000 EPtot = -3946.6753 BOND = 641.0617 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 964.1070 EELEC = -5499.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2711 ------------------------------------------------------------------------------ NSTEP = 577 TIME(PS) = 0.577 TEMP(K) = 236.80 PRESS = 0.0 Etot = -3070.1245 EKtot = 873.1349 EPtot = -3943.2594 BOND = 643.4027 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 963.7238 EELEC = -5497.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7309 ------------------------------------------------------------------------------ NSTEP = 578 TIME(PS) = 0.578 TEMP(K) = 235.94 PRESS = 0.0 Etot = -3069.6354 EKtot = 869.9571 EPtot = -3939.5925 BOND = 647.0383 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 962.8657 EELEC = -5497.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6027 ------------------------------------------------------------------------------ NSTEP = 579 TIME(PS) = 0.579 TEMP(K) = 231.78 PRESS = 0.0 Etot = -3061.5043 EKtot = 854.6198 EPtot = -3916.1241 BOND = 670.2292 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 961.8105 EELEC = -5496.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6152 ------------------------------------------------------------------------------ NSTEP = 580 TIME(PS) = 0.580 TEMP(K) = 238.69 PRESS = 0.0 Etot = -3069.4940 EKtot = 880.1039 EPtot = -3949.5979 BOND = 633.9841 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 960.8924 EELEC = -5490.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0082 ------------------------------------------------------------------------------ NSTEP = 581 TIME(PS) = 0.581 TEMP(K) = 237.83 PRESS = 0.0 Etot = -3066.8724 EKtot = 876.9251 EPtot = -3943.7975 BOND = 632.8914 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 960.3658 EELEC = -5481.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8801 ------------------------------------------------------------------------------ NSTEP = 582 TIME(PS) = 0.582 TEMP(K) = 232.54 PRESS = 0.0 Etot = -3059.8913 EKtot = 857.4228 EPtot = -3917.3141 BOND = 650.4327 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 960.0300 EELEC = -5472.2003 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5764 ------------------------------------------------------------------------------ NSTEP = 583 TIME(PS) = 0.583 TEMP(K) = 234.60 PRESS = 0.0 Etot = -3064.0978 EKtot = 865.0254 EPtot = -3929.1231 BOND = 630.4096 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 959.6135 EELEC = -5464.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2703 ------------------------------------------------------------------------------ NSTEP = 584 TIME(PS) = 0.584 TEMP(K) = 232.58 PRESS = 0.0 Etot = -3057.4959 EKtot = 857.5699 EPtot = -3915.0659 BOND = 639.8444 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.9285 EELEC = -5460.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7089 ------------------------------------------------------------------------------ NSTEP = 585 TIME(PS) = 0.585 TEMP(K) = 236.81 PRESS = 0.0 Etot = -3060.1415 EKtot = 873.1666 EPtot = -3933.3080 BOND = 620.0996 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.0740 EELEC = -5457.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4081 ------------------------------------------------------------------------------ NSTEP = 586 TIME(PS) = 0.586 TEMP(K) = 239.28 PRESS = 0.0 Etot = -3061.3771 EKtot = 882.2938 EPtot = -3943.6709 BOND = 611.7681 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 957.2232 EELEC = -5457.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4209 ------------------------------------------------------------------------------ NSTEP = 587 TIME(PS) = 0.587 TEMP(K) = 234.57 PRESS = 0.0 Etot = -3051.4114 EKtot = 864.8989 EPtot = -3916.3103 BOND = 642.4890 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 956.3852 EELEC = -5460.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8071 ------------------------------------------------------------------------------ NSTEP = 588 TIME(PS) = 0.588 TEMP(K) = 238.83 PRESS = 0.0 Etot = -3056.7620 EKtot = 880.6044 EPtot = -3937.3664 BOND = 625.1775 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 955.5635 EELEC = -5465.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.6077 ------------------------------------------------------------------------------ NSTEP = 589 TIME(PS) = 0.589 TEMP(K) = 240.25 PRESS = 0.0 Etot = -3054.6871 EKtot = 885.8515 EPtot = -3940.5386 BOND = 628.1589 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 954.8865 EELEC = -5471.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.0338 ------------------------------------------------------------------------------ NSTEP = 590 TIME(PS) = 0.590 TEMP(K) = 239.49 PRESS = 0.0 Etot = -3052.7164 EKtot = 883.0619 EPtot = -3935.7783 BOND = 640.4022 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 954.4464 EELEC = -5476.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9954 ------------------------------------------------------------------------------ NSTEP = 591 TIME(PS) = 0.591 TEMP(K) = 240.22 PRESS = 0.0 Etot = -3057.7112 EKtot = 885.7403 EPtot = -3943.4515 BOND = 639.2553 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 954.0112 EELEC = -5481.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6473 ------------------------------------------------------------------------------ NSTEP = 592 TIME(PS) = 0.592 TEMP(K) = 236.65 PRESS = 0.0 Etot = -3054.3337 EKtot = 872.5758 EPtot = -3926.9095 BOND = 659.9833 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 953.3964 EELEC = -5484.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8592 ------------------------------------------------------------------------------ NSTEP = 593 TIME(PS) = 0.593 TEMP(K) = 240.99 PRESS = 0.0 Etot = -3059.0738 EKtot = 888.5928 EPtot = -3947.6666 BOND = 644.1992 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 952.2173 EELEC = -5488.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9883 ------------------------------------------------------------------------------ NSTEP = 594 TIME(PS) = 0.594 TEMP(K) = 244.01 PRESS = 0.0 Etot = -3061.2858 EKtot = 899.7078 EPtot = -3960.9936 BOND = 638.0228 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 950.6271 EELEC = -5492.6082 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.0353 ------------------------------------------------------------------------------ NSTEP = 595 TIME(PS) = 0.595 TEMP(K) = 238.08 PRESS = 0.0 Etot = -3054.3486 EKtot = 877.8451 EPtot = -3932.1937 BOND = 672.5122 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 948.9076 EELEC = -5494.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0547 ------------------------------------------------------------------------------ NSTEP = 596 TIME(PS) = 0.596 TEMP(K) = 239.75 PRESS = 0.0 Etot = -3057.7598 EKtot = 884.0297 EPtot = -3941.7895 BOND = 660.6313 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 947.3644 EELEC = -5489.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.7775 ------------------------------------------------------------------------------ NSTEP = 597 TIME(PS) = 0.597 TEMP(K) = 239.58 PRESS = 0.0 Etot = -3054.2706 EKtot = 883.3989 EPtot = -3937.6694 BOND = 653.5174 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 946.1884 EELEC = -5476.9826 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.3927 ------------------------------------------------------------------------------ NSTEP = 598 TIME(PS) = 0.598 TEMP(K) = 239.73 PRESS = 0.0 Etot = -3052.6716 EKtot = 883.9266 EPtot = -3936.5981 BOND = 639.3272 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 945.1797 EELEC = -5462.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3414 ------------------------------------------------------------------------------ NSTEP = 599 TIME(PS) = 0.599 TEMP(K) = 241.96 PRESS = 0.0 Etot = -3058.1430 EKtot = 892.1539 EPtot = -3950.2969 BOND = 613.7208 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 944.3632 EELEC = -5450.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3917 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 235.21 PRESS = 0.0 Etot = -3050.6462 EKtot = 867.2872 EPtot = -3917.9334 BOND = 637.8266 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 943.7032 EELEC = -5441.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8693 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662463 HBPAIR = 287884 NSTEP = 601 TIME(PS) = 0.601 TEMP(K) = 237.66 PRESS = 0.0 Etot = -3055.1966 EKtot = 876.3134 EPtot = -3931.5100 BOND = 617.3654 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 943.1405 EELEC = -5434.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7625 ------------------------------------------------------------------------------ NSTEP = 602 TIME(PS) = 0.602 TEMP(K) = 241.45 PRESS = 0.0 Etot = -3057.6698 EKtot = 890.2840 EPtot = -3947.9538 BOND = 595.2535 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.7036 EELEC = -5429.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7589 ------------------------------------------------------------------------------ NSTEP = 603 TIME(PS) = 0.603 TEMP(K) = 237.25 PRESS = 0.0 Etot = -3051.1656 EKtot = 874.8006 EPtot = -3925.9662 BOND = 617.6021 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.1133 EELEC = -5429.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9634 ------------------------------------------------------------------------------ NSTEP = 604 TIME(PS) = 0.604 TEMP(K) = 237.47 PRESS = 0.0 Etot = -3057.1118 EKtot = 875.6019 EPtot = -3932.7137 BOND = 618.4917 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.3497 EELEC = -5436.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0732 ------------------------------------------------------------------------------ NSTEP = 605 TIME(PS) = 0.605 TEMP(K) = 233.58 PRESS = 0.0 Etot = -3053.7492 EKtot = 861.2696 EPtot = -3915.0188 BOND = 648.9350 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 940.3761 EELEC = -5447.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9467 ------------------------------------------------------------------------------ NSTEP = 606 TIME(PS) = 0.606 TEMP(K) = 235.75 PRESS = 0.0 Etot = -3055.0477 EKtot = 869.2557 EPtot = -3924.3034 BOND = 648.4397 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.5335 EELEC = -5455.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2603 ------------------------------------------------------------------------------ NSTEP = 607 TIME(PS) = 0.607 TEMP(K) = 241.56 PRESS = 0.0 Etot = -3061.3390 EKtot = 890.6962 EPtot = -3952.0351 BOND = 621.4269 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 938.8844 EELEC = -5456.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9368 ------------------------------------------------------------------------------ NSTEP = 608 TIME(PS) = 0.608 TEMP(K) = 235.79 PRESS = 0.0 Etot = -3052.7526 EKtot = 869.4129 EPtot = -3922.1655 BOND = 650.0115 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 938.4010 EELEC = -5456.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2856 ------------------------------------------------------------------------------ NSTEP = 609 TIME(PS) = 0.609 TEMP(K) = 236.14 PRESS = 0.0 Etot = -3054.6768 EKtot = 870.6950 EPtot = -3925.3718 BOND = 649.5079 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 937.9102 EELEC = -5458.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5972 ------------------------------------------------------------------------------ NSTEP = 610 TIME(PS) = 0.610 TEMP(K) = 238.76 PRESS = 0.0 Etot = -3056.4971 EKtot = 880.3772 EPtot = -3936.8742 BOND = 643.2657 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 937.3937 EELEC = -5461.8558 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6779 ------------------------------------------------------------------------------ NSTEP = 611 TIME(PS) = 0.611 TEMP(K) = 238.41 PRESS = 0.0 Etot = -3051.2866 EKtot = 879.0642 EPtot = -3930.3508 BOND = 653.3366 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.7257 EELEC = -5464.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8054 ------------------------------------------------------------------------------ NSTEP = 612 TIME(PS) = 0.612 TEMP(K) = 241.97 PRESS = 0.0 Etot = -3057.0939 EKtot = 892.2017 EPtot = -3949.2956 BOND = 633.2390 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.0878 EELEC = -5463.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4154 ------------------------------------------------------------------------------ NSTEP = 613 TIME(PS) = 0.613 TEMP(K) = 237.31 PRESS = 0.0 Etot = -3052.0337 EKtot = 875.0296 EPtot = -3927.0633 BOND = 652.1327 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 935.3751 EELEC = -5458.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6034 ------------------------------------------------------------------------------ NSTEP = 614 TIME(PS) = 0.614 TEMP(K) = 237.45 PRESS = 0.0 Etot = -3049.5414 EKtot = 875.5347 EPtot = -3925.0761 BOND = 653.3544 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 934.5754 EELEC = -5456.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7084 ------------------------------------------------------------------------------ NSTEP = 615 TIME(PS) = 0.615 TEMP(K) = 244.15 PRESS = 0.0 Etot = -3054.4085 EKtot = 900.2360 EPtot = -3954.6446 BOND = 625.7646 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 933.8358 EELEC = -5456.3134 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9316 ------------------------------------------------------------------------------ NSTEP = 616 TIME(PS) = 0.616 TEMP(K) = 241.48 PRESS = 0.0 Etot = -3049.8263 EKtot = 890.3749 EPtot = -3940.2012 BOND = 640.0656 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 933.3980 EELEC = -5455.8433 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8215 ------------------------------------------------------------------------------ NSTEP = 617 TIME(PS) = 0.617 TEMP(K) = 240.20 PRESS = 0.0 Etot = -3052.8579 EKtot = 885.6827 EPtot = -3938.5406 BOND = 635.5618 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 933.5646 EELEC = -5451.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1224 ------------------------------------------------------------------------------ NSTEP = 618 TIME(PS) = 0.618 TEMP(K) = 239.15 PRESS = 0.0 Etot = -3052.5300 EKtot = 881.7961 EPtot = -3934.3261 BOND = 631.7747 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 934.2014 EELEC = -5445.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8467 ------------------------------------------------------------------------------ NSTEP = 619 TIME(PS) = 0.619 TEMP(K) = 238.19 PRESS = 0.0 Etot = -3047.4001 EKtot = 878.2547 EPtot = -3925.6548 BOND = 637.2932 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 935.1458 EELEC = -5442.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2938 ------------------------------------------------------------------------------ NSTEP = 620 TIME(PS) = 0.620 TEMP(K) = 243.89 PRESS = 0.0 Etot = -3054.2741 EKtot = 899.2731 EPtot = -3953.5472 BOND = 612.6234 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 935.9158 EELEC = -5446.2170 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8694 ------------------------------------------------------------------------------ NSTEP = 621 TIME(PS) = 0.621 TEMP(K) = 240.44 PRESS = 0.0 Etot = -3049.6393 EKtot = 886.5424 EPtot = -3936.1817 BOND = 634.8897 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.4484 EELEC = -5452.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2468 ------------------------------------------------------------------------------ NSTEP = 622 TIME(PS) = 0.622 TEMP(K) = 236.58 PRESS = 0.0 Etot = -3046.0349 EKtot = 872.3170 EPtot = -3918.3519 BOND = 654.9493 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.8048 EELEC = -5455.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3019 ------------------------------------------------------------------------------ NSTEP = 623 TIME(PS) = 0.623 TEMP(K) = 240.23 PRESS = 0.0 Etot = -3050.2855 EKtot = 885.7764 EPtot = -3936.0619 BOND = 635.5296 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 937.0116 EELEC = -5454.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3478 ------------------------------------------------------------------------------ NSTEP = 624 TIME(PS) = 0.624 TEMP(K) = 238.25 PRESS = 0.0 Etot = -3043.0603 EKtot = 878.4968 EPtot = -3921.5571 BOND = 647.6909 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.9624 EELEC = -5450.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5514 ------------------------------------------------------------------------------ NSTEP = 625 TIME(PS) = 0.625 TEMP(K) = 239.77 PRESS = 0.0 Etot = -3046.2904 EKtot = 884.1011 EPtot = -3930.3916 BOND = 639.5758 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.7020 EELEC = -5449.7116 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9578 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662886 HBPAIR = 288072 NSTEP = 626 TIME(PS) = 0.626 TEMP(K) = 238.48 PRESS = 0.0 Etot = -3046.4465 EKtot = 879.3361 EPtot = -3925.7826 BOND = 646.5993 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.2315 EELEC = -5451.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2962 ------------------------------------------------------------------------------ NSTEP = 627 TIME(PS) = 0.627 TEMP(K) = 234.34 PRESS = 0.0 Etot = -3037.7975 EKtot = 864.0821 EPtot = -3901.8796 BOND = 670.0890 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 935.6717 EELEC = -5451.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5455 ------------------------------------------------------------------------------ NSTEP = 628 TIME(PS) = 0.628 TEMP(K) = 242.28 PRESS = 0.0 Etot = -3044.5837 EKtot = 893.3368 EPtot = -3937.9205 BOND = 630.8349 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 934.8576 EELEC = -5446.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9055 ------------------------------------------------------------------------------ NSTEP = 629 TIME(PS) = 0.629 TEMP(K) = 242.98 PRESS = 0.0 Etot = -3039.8783 EKtot = 895.9262 EPtot = -3935.8045 BOND = 630.3033 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 933.6372 EELEC = -5440.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.8114 ------------------------------------------------------------------------------ NSTEP = 630 TIME(PS) = 0.630 TEMP(K) = 240.49 PRESS = 0.0 Etot = -3035.6429 EKtot = 886.7609 EPtot = -3922.4039 BOND = 644.3124 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 931.8142 EELEC = -5438.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.0387 ------------------------------------------------------------------------------ NSTEP = 631 TIME(PS) = 0.631 TEMP(K) = 242.49 PRESS = 0.0 Etot = -3041.8805 EKtot = 894.1155 EPtot = -3935.9961 BOND = 634.2329 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 929.7764 EELEC = -5440.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.4300 ------------------------------------------------------------------------------ NSTEP = 632 TIME(PS) = 0.632 TEMP(K) = 238.70 PRESS = 0.0 Etot = -3034.3860 EKtot = 880.1260 EPtot = -3914.5120 BOND = 657.7775 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 928.0684 EELEC = -5442.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1161 ------------------------------------------------------------------------------ NSTEP = 633 TIME(PS) = 0.633 TEMP(K) = 243.45 PRESS = 0.0 Etot = -3037.7049 EKtot = 897.6398 EPtot = -3935.3446 BOND = 632.0939 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.9783 EELEC = -5436.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4303 ------------------------------------------------------------------------------ NSTEP = 634 TIME(PS) = 0.634 TEMP(K) = 244.45 PRESS = 0.0 Etot = -3038.3842 EKtot = 901.3499 EPtot = -3939.7341 BOND = 618.4535 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.5366 EELEC = -5426.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7656 ------------------------------------------------------------------------------ NSTEP = 635 TIME(PS) = 0.635 TEMP(K) = 238.81 PRESS = 0.0 Etot = -3031.1350 EKtot = 880.5353 EPtot = -3911.6702 BOND = 640.2837 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.6153 EELEC = -5420.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3820 ------------------------------------------------------------------------------ NSTEP = 636 TIME(PS) = 0.636 TEMP(K) = 244.02 PRESS = 0.0 Etot = -3038.6264 EKtot = 899.7641 EPtot = -3938.3906 BOND = 613.4418 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.8957 EELEC = -5420.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9512 ------------------------------------------------------------------------------ NSTEP = 637 TIME(PS) = 0.637 TEMP(K) = 244.15 PRESS = 0.0 Etot = -3034.1189 EKtot = 900.2389 EPtot = -3934.3578 BOND = 621.3518 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.0768 EELEC = -5426.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7045 ------------------------------------------------------------------------------ NSTEP = 638 TIME(PS) = 0.638 TEMP(K) = 242.79 PRESS = 0.0 Etot = -3031.0511 EKtot = 895.2194 EPtot = -3926.2705 BOND = 635.3052 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.0845 EELEC = -5431.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9040 ------------------------------------------------------------------------------ NSTEP = 639 TIME(PS) = 0.639 TEMP(K) = 243.41 PRESS = 0.0 Etot = -3037.2892 EKtot = 897.5096 EPtot = -3934.7988 BOND = 630.1505 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.6699 EELEC = -5432.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6301 ------------------------------------------------------------------------------ NSTEP = 640 TIME(PS) = 0.640 TEMP(K) = 236.83 PRESS = 0.0 Etot = -3030.1606 EKtot = 873.2544 EPtot = -3903.4150 BOND = 661.8875 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.1081 EELEC = -5431.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.7270 ------------------------------------------------------------------------------ NSTEP = 641 TIME(PS) = 0.641 TEMP(K) = 240.02 PRESS = 0.0 Etot = -3034.5207 EKtot = 885.0047 EPtot = -3919.5253 BOND = 645.6510 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.7507 EELEC = -5431.6360 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2911 ------------------------------------------------------------------------------ NSTEP = 642 TIME(PS) = 0.642 TEMP(K) = 242.25 PRESS = 0.0 Etot = -3035.4618 EKtot = 893.2500 EPtot = -3928.7118 BOND = 635.5704 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 925.9085 EELEC = -5431.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3555 ------------------------------------------------------------------------------ NSTEP = 643 TIME(PS) = 0.643 TEMP(K) = 237.63 PRESS = 0.0 Etot = -3027.8867 EKtot = 876.1974 EPtot = -3904.0841 BOND = 657.2096 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.6816 EELEC = -5429.8008 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1745 ------------------------------------------------------------------------------ NSTEP = 644 TIME(PS) = 0.644 TEMP(K) = 241.16 PRESS = 0.0 Etot = -3034.5647 EKtot = 889.2174 EPtot = -3923.7821 BOND = 631.2880 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 927.7990 EELEC = -5423.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.9123 ------------------------------------------------------------------------------ NSTEP = 645 TIME(PS) = 0.645 TEMP(K) = 239.98 PRESS = 0.0 Etot = -3031.0279 EKtot = 884.8741 EPtot = -3915.9020 BOND = 632.3841 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 928.9376 EELEC = -5417.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.8469 ------------------------------------------------------------------------------ NSTEP = 646 TIME(PS) = 0.646 TEMP(K) = 241.56 PRESS = 0.0 Etot = -3032.0596 EKtot = 890.6863 EPtot = -3922.7459 BOND = 622.5695 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 929.8034 EELEC = -5415.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5738 ------------------------------------------------------------------------------ NSTEP = 647 TIME(PS) = 0.647 TEMP(K) = 244.40 PRESS = 0.0 Etot = -3037.8166 EKtot = 901.1663 EPtot = -3938.9830 BOND = 611.0723 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 930.4731 EELEC = -5422.1098 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4185 ------------------------------------------------------------------------------ NSTEP = 648 TIME(PS) = 0.648 TEMP(K) = 237.77 PRESS = 0.0 Etot = -3030.3380 EKtot = 876.7139 EPtot = -3907.0519 BOND = 653.1792 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 930.9190 EELEC = -5432.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3198 ------------------------------------------------------------------------------ NSTEP = 649 TIME(PS) = 0.649 TEMP(K) = 240.55 PRESS = 0.0 Etot = -3034.5685 EKtot = 886.9704 EPtot = -3921.5389 BOND = 646.4320 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 931.4167 EELEC = -5440.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2055 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 0.650 TEMP(K) = 244.68 PRESS = 0.0 Etot = -3036.9122 EKtot = 902.1816 EPtot = -3939.0937 BOND = 628.7537 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 932.1422 EELEC = -5440.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2099 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662580 HBPAIR = 287936 NSTEP = 651 TIME(PS) = 0.651 TEMP(K) = 244.11 PRESS = 0.0 Etot = -3031.9637 EKtot = 900.0998 EPtot = -3932.0635 BOND = 633.3065 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 933.2820 EELEC = -5440.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2829 ------------------------------------------------------------------------------ NSTEP = 652 TIME(PS) = 0.652 TEMP(K) = 248.26 PRESS = 0.0 Etot = -3037.2721 EKtot = 915.3747 EPtot = -3952.6468 BOND = 614.8393 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 934.8532 EELEC = -5444.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4029 ------------------------------------------------------------------------------ NSTEP = 653 TIME(PS) = 0.653 TEMP(K) = 244.58 PRESS = 0.0 Etot = -3031.2895 EKtot = 901.8368 EPtot = -3933.1263 BOND = 643.2613 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.6278 EELEC = -5455.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3709 ------------------------------------------------------------------------------ NSTEP = 654 TIME(PS) = 0.654 TEMP(K) = 245.14 PRESS = 0.0 Etot = -3029.8741 EKtot = 903.8967 EPtot = -3933.7708 BOND = 652.5493 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 938.1000 EELEC = -5466.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0668 ------------------------------------------------------------------------------ NSTEP = 655 TIME(PS) = 0.655 TEMP(K) = 249.76 PRESS = 0.0 Etot = -3035.3597 EKtot = 920.9294 EPtot = -3956.2891 BOND = 635.5469 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.0447 EELEC = -5472.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6732 ------------------------------------------------------------------------------ NSTEP = 656 TIME(PS) = 0.656 TEMP(K) = 244.35 PRESS = 0.0 Etot = -3027.0697 EKtot = 900.9736 EPtot = -3928.0433 BOND = 665.2901 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.4539 EELEC = -5474.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3908 ------------------------------------------------------------------------------ NSTEP = 657 TIME(PS) = 0.657 TEMP(K) = 244.70 PRESS = 0.0 Etot = -3028.7054 EKtot = 902.2600 EPtot = -3930.9654 BOND = 665.4346 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.5822 EELEC = -5478.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8796 ------------------------------------------------------------------------------ NSTEP = 658 TIME(PS) = 0.658 TEMP(K) = 245.40 PRESS = 0.0 Etot = -3029.4690 EKtot = 904.8442 EPtot = -3934.3131 BOND = 667.5661 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.9027 EELEC = -5483.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3857 ------------------------------------------------------------------------------ NSTEP = 659 TIME(PS) = 0.659 TEMP(K) = 244.34 PRESS = 0.0 Etot = -3025.0910 EKtot = 900.9238 EPtot = -3926.0148 BOND = 674.9573 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 940.4458 EELEC = -5482.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1397 ------------------------------------------------------------------------------ NSTEP = 660 TIME(PS) = 0.660 TEMP(K) = 248.48 PRESS = 0.0 Etot = -3031.4215 EKtot = 916.1877 EPtot = -3947.6092 BOND = 641.6839 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.1957 EELEC = -5471.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7387 ------------------------------------------------------------------------------ NSTEP = 661 TIME(PS) = 0.661 TEMP(K) = 242.45 PRESS = 0.0 Etot = -3025.6112 EKtot = 893.9735 EPtot = -3919.5847 BOND = 651.0535 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.0057 EELEC = -5455.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6105 ------------------------------------------------------------------------------ NSTEP = 662 TIME(PS) = 0.662 TEMP(K) = 239.30 PRESS = 0.0 Etot = -3024.4872 EKtot = 882.3467 EPtot = -3906.8339 BOND = 647.5974 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.6522 EELEC = -5440.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9261 ------------------------------------------------------------------------------ NSTEP = 663 TIME(PS) = 0.663 TEMP(K) = 242.32 PRESS = 0.0 Etot = -3029.0358 EKtot = 893.4912 EPtot = -3922.5270 BOND = 623.7905 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.9798 EELEC = -5432.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1363 ------------------------------------------------------------------------------ NSTEP = 664 TIME(PS) = 0.664 TEMP(K) = 239.14 PRESS = 0.0 Etot = -3021.1826 EKtot = 881.7503 EPtot = -3902.9329 BOND = 640.9447 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.8379 EELEC = -5428.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7700 ------------------------------------------------------------------------------ NSTEP = 665 TIME(PS) = 0.665 TEMP(K) = 239.62 PRESS = 0.0 Etot = -3023.9117 EKtot = 883.5448 EPtot = -3907.4565 BOND = 632.7032 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.2337 EELEC = -5424.6135 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7799 ------------------------------------------------------------------------------ NSTEP = 666 TIME(PS) = 0.666 TEMP(K) = 236.31 PRESS = 0.0 Etot = -3022.4281 EKtot = 871.3155 EPtot = -3893.7436 BOND = 637.5492 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.6015 EELEC = -5416.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8793 ------------------------------------------------------------------------------ NSTEP = 667 TIME(PS) = 0.667 TEMP(K) = 234.79 PRESS = 0.0 Etot = -3018.9804 EKtot = 865.7191 EPtot = -3884.6995 BOND = 638.2509 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.2065 EELEC = -5407.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4230 ------------------------------------------------------------------------------ NSTEP = 668 TIME(PS) = 0.668 TEMP(K) = 240.81 PRESS = 0.0 Etot = -3024.5263 EKtot = 887.9399 EPtot = -3912.4661 BOND = 609.3524 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.2317 EELEC = -5405.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5420 ------------------------------------------------------------------------------ NSTEP = 669 TIME(PS) = 0.669 TEMP(K) = 237.59 PRESS = 0.0 Etot = -3018.6018 EKtot = 876.0624 EPtot = -3894.6642 BOND = 632.2076 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.7120 EELEC = -5409.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7922 ------------------------------------------------------------------------------ NSTEP = 670 TIME(PS) = 0.670 TEMP(K) = 234.90 PRESS = 0.0 Etot = -3016.9575 EKtot = 866.1350 EPtot = -3883.0925 BOND = 649.5820 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.1712 EELEC = -5416.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.5262 ------------------------------------------------------------------------------ NSTEP = 671 TIME(PS) = 0.671 TEMP(K) = 235.36 PRESS = 0.0 Etot = -3018.9478 EKtot = 867.8199 EPtot = -3886.7678 BOND = 648.8650 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.4426 EELEC = -5420.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4515 ------------------------------------------------------------------------------ NSTEP = 672 TIME(PS) = 0.672 TEMP(K) = 234.25 PRESS = 0.0 Etot = -3014.7410 EKtot = 863.7275 EPtot = -3878.4685 BOND = 660.2099 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 942.3031 EELEC = -5423.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1662 ------------------------------------------------------------------------------ NSTEP = 673 TIME(PS) = 0.673 TEMP(K) = 239.23 PRESS = 0.0 Etot = -3020.4694 EKtot = 882.1087 EPtot = -3902.5780 BOND = 641.4746 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.8938 EELEC = -5427.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0270 ------------------------------------------------------------------------------ NSTEP = 674 TIME(PS) = 0.674 TEMP(K) = 238.08 PRESS = 0.0 Etot = -3019.5679 EKtot = 877.8710 EPtot = -3897.4389 BOND = 655.8253 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 941.3632 EELEC = -5435.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1346 ------------------------------------------------------------------------------ NSTEP = 675 TIME(PS) = 0.675 TEMP(K) = 236.18 PRESS = 0.0 Etot = -3015.4826 EKtot = 870.8410 EPtot = -3886.3236 BOND = 673.5021 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 940.8293 EELEC = -5441.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1725 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662949 HBPAIR = 288100 NSTEP = 676 TIME(PS) = 0.676 TEMP(K) = 241.59 PRESS = 0.0 Etot = -3019.8850 EKtot = 890.7957 EPtot = -3910.6807 BOND = 646.2662 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 940.4462 EELEC = -5439.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1022 ------------------------------------------------------------------------------ NSTEP = 677 TIME(PS) = 0.677 TEMP(K) = 241.68 PRESS = 0.0 Etot = -3015.1596 EKtot = 891.1176 EPtot = -3906.2772 BOND = 638.4794 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 940.1984 EELEC = -5427.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5859 ------------------------------------------------------------------------------ NSTEP = 678 TIME(PS) = 0.678 TEMP(K) = 242.08 PRESS = 0.0 Etot = -3015.0568 EKtot = 892.6234 EPtot = -3907.6802 BOND = 624.6931 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 940.2324 EELEC = -5414.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4652 ------------------------------------------------------------------------------ NSTEP = 679 TIME(PS) = 0.679 TEMP(K) = 241.74 PRESS = 0.0 Etot = -3014.7877 EKtot = 891.3386 EPtot = -3906.1262 BOND = 620.7859 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 940.1597 EELEC = -5408.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0173 ------------------------------------------------------------------------------ NSTEP = 680 TIME(PS) = 0.680 TEMP(K) = 239.28 PRESS = 0.0 Etot = -3008.6309 EKtot = 882.2836 EPtot = -3890.9145 BOND = 637.3698 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 939.6241 EELEC = -5409.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0769 ------------------------------------------------------------------------------ NSTEP = 681 TIME(PS) = 0.681 TEMP(K) = 244.62 PRESS = 0.0 Etot = -3014.6396 EKtot = 901.9707 EPtot = -3916.6102 BOND = 615.0426 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 938.4333 EELEC = -5413.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5369 ------------------------------------------------------------------------------ NSTEP = 682 TIME(PS) = 0.682 TEMP(K) = 244.77 PRESS = 0.0 Etot = -3012.9637 EKtot = 902.5173 EPtot = -3915.4810 BOND = 617.8734 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 936.7020 EELEC = -5414.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9092 ------------------------------------------------------------------------------ NSTEP = 683 TIME(PS) = 0.683 TEMP(K) = 242.22 PRESS = 0.0 Etot = -3010.7363 EKtot = 893.1098 EPtot = -3903.8460 BOND = 632.6500 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 934.4939 EELEC = -5414.2604 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7294 ------------------------------------------------------------------------------ NSTEP = 684 TIME(PS) = 0.684 TEMP(K) = 244.21 PRESS = 0.0 Etot = -3014.7617 EKtot = 900.4464 EPtot = -3915.2081 BOND = 629.3477 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 932.2280 EELEC = -5418.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9445 ------------------------------------------------------------------------------ NSTEP = 685 TIME(PS) = 0.685 TEMP(K) = 242.08 PRESS = 0.0 Etot = -3009.0932 EKtot = 892.6091 EPtot = -3901.7022 BOND = 654.2332 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 930.0615 EELEC = -5428.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9574 ------------------------------------------------------------------------------ NSTEP = 686 TIME(PS) = 0.686 TEMP(K) = 243.66 PRESS = 0.0 Etot = -3010.1271 EKtot = 898.4383 EPtot = -3908.5655 BOND = 654.4602 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 928.0520 EELEC = -5434.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8163 ------------------------------------------------------------------------------ NSTEP = 687 TIME(PS) = 0.687 TEMP(K) = 242.90 PRESS = 0.0 Etot = -3009.7469 EKtot = 895.6140 EPtot = -3905.3609 BOND = 657.9649 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.1873 EELEC = -5432.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5333 ------------------------------------------------------------------------------ NSTEP = 688 TIME(PS) = 0.688 TEMP(K) = 240.24 PRESS = 0.0 Etot = -3004.8757 EKtot = 885.8162 EPtot = -3890.6918 BOND = 669.2254 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 924.3459 EELEC = -5426.4634 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7998 ------------------------------------------------------------------------------ NSTEP = 689 TIME(PS) = 0.689 TEMP(K) = 246.04 PRESS = 0.0 Etot = -3010.3442 EKtot = 907.1945 EPtot = -3917.5388 BOND = 640.5694 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 922.5601 EELEC = -5421.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.9079 ------------------------------------------------------------------------------ NSTEP = 690 TIME(PS) = 0.690 TEMP(K) = 246.80 PRESS = 0.0 Etot = -3009.4865 EKtot = 910.0272 EPtot = -3919.5137 BOND = 642.7220 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 920.8387 EELEC = -5424.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.9641 ------------------------------------------------------------------------------ NSTEP = 691 TIME(PS) = 0.691 TEMP(K) = 246.24 PRESS = 0.0 Etot = -3008.9267 EKtot = 907.9309 EPtot = -3916.8576 BOND = 650.3901 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 919.1485 EELEC = -5427.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7889 ------------------------------------------------------------------------------ NSTEP = 692 TIME(PS) = 0.692 TEMP(K) = 247.02 PRESS = 0.0 Etot = -3011.4717 EKtot = 910.8298 EPtot = -3922.3015 BOND = 645.6670 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 917.3423 EELEC = -5426.0193 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2915 ------------------------------------------------------------------------------ NSTEP = 693 TIME(PS) = 0.693 TEMP(K) = 244.41 PRESS = 0.0 Etot = -3004.9708 EKtot = 901.2007 EPtot = -3906.1716 BOND = 656.7339 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.6937 EELEC = -5418.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.3735 ------------------------------------------------------------------------------ NSTEP = 694 TIME(PS) = 0.694 TEMP(K) = 249.15 PRESS = 0.0 Etot = -3007.3861 EKtot = 918.6814 EPtot = -3926.0675 BOND = 629.5199 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.3263 EELEC = -5409.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.7633 ------------------------------------------------------------------------------ NSTEP = 695 TIME(PS) = 0.695 TEMP(K) = 250.59 PRESS = 0.0 Etot = -3006.4468 EKtot = 923.9683 EPtot = -3930.4151 BOND = 621.3028 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.1851 EELEC = -5405.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.4293 ------------------------------------------------------------------------------ NSTEP = 696 TIME(PS) = 0.696 TEMP(K) = 246.13 PRESS = 0.0 Etot = -2998.9975 EKtot = 907.5321 EPtot = -3906.5296 BOND = 646.4947 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 912.3744 EELEC = -5408.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1948 ------------------------------------------------------------------------------ NSTEP = 697 TIME(PS) = 0.697 TEMP(K) = 249.20 PRESS = 0.0 Etot = -3002.4312 EKtot = 918.8740 EPtot = -3921.3052 BOND = 634.9128 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.7841 EELEC = -5412.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9539 ------------------------------------------------------------------------------ NSTEP = 698 TIME(PS) = 0.698 TEMP(K) = 249.69 PRESS = 0.0 Etot = -2998.8203 EKtot = 920.6827 EPtot = -3919.5030 BOND = 638.0831 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.2801 EELEC = -5413.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6572 ------------------------------------------------------------------------------ NSTEP = 699 TIME(PS) = 0.699 TEMP(K) = 251.83 PRESS = 0.0 Etot = -2999.0336 EKtot = 928.5582 EPtot = -3927.5918 BOND = 630.8730 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.6581 EELEC = -5414.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0376 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 252.01 PRESS = 0.0 Etot = -3001.4164 EKtot = 929.2376 EPtot = -3930.6540 BOND = 632.9774 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.0374 EELEC = -5419.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.1905 ------------------------------------------------------------------------------ NB-update: NPAIRS = 663363 HBPAIR = 288284 NSTEP = 701 TIME(PS) = 0.701 TEMP(K) = 245.30 PRESS = 0.0 Etot = -2994.0157 EKtot = 904.4810 EPtot = -3898.4967 BOND = 673.6899 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.5753 EELEC = -5427.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0164 ------------------------------------------------------------------------------ NSTEP = 702 TIME(PS) = 0.702 TEMP(K) = 246.71 PRESS = 0.0 Etot = -2996.1002 EKtot = 909.6691 EPtot = -3905.7692 BOND = 672.3762 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.2558 EELEC = -5432.4744 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9268 ------------------------------------------------------------------------------ NSTEP = 703 TIME(PS) = 0.703 TEMP(K) = 248.33 PRESS = 0.0 Etot = -2997.0653 EKtot = 915.6432 EPtot = -3912.7085 BOND = 660.7421 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.1629 EELEC = -5426.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4641 ------------------------------------------------------------------------------ NSTEP = 704 TIME(PS) = 0.704 TEMP(K) = 247.96 PRESS = 0.0 Etot = -2996.9941 EKtot = 914.2900 EPtot = -3911.2841 BOND = 649.4844 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.3249 EELEC = -5412.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5532 ------------------------------------------------------------------------------ NSTEP = 705 TIME(PS) = 0.705 TEMP(K) = 250.15 PRESS = 0.0 Etot = -3001.8555 EKtot = 922.3775 EPtot = -3924.2330 BOND = 625.6151 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 909.7512 EELEC = -5401.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6588 ------------------------------------------------------------------------------ NSTEP = 706 TIME(PS) = 0.706 TEMP(K) = 246.71 PRESS = 0.0 Etot = -2996.3000 EKtot = 909.6678 EPtot = -3905.9678 BOND = 639.6135 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.5158 EELEC = -5398.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2352 ------------------------------------------------------------------------------ NSTEP = 707 TIME(PS) = 0.707 TEMP(K) = 247.67 PRESS = 0.0 Etot = -2997.0642 EKtot = 913.2104 EPtot = -3910.2746 BOND = 635.3696 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 911.4130 EELEC = -5400.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9361 ------------------------------------------------------------------------------ NSTEP = 708 TIME(PS) = 0.708 TEMP(K) = 249.65 PRESS = 0.0 Etot = -3000.7436 EKtot = 920.5208 EPtot = -3921.2644 BOND = 620.1714 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 912.2093 EELEC = -5397.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3489 ------------------------------------------------------------------------------ NSTEP = 709 TIME(PS) = 0.709 TEMP(K) = 243.53 PRESS = 0.0 Etot = -2994.5584 EKtot = 897.9579 EPtot = -3892.5164 BOND = 642.3465 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 912.7586 EELEC = -5392.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.1379 ------------------------------------------------------------------------------ NSTEP = 710 TIME(PS) = 0.710 TEMP(K) = 242.99 PRESS = 0.0 Etot = -2998.8902 EKtot = 895.9695 EPtot = -3894.8597 BOND = 636.3007 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.1886 EELEC = -5390.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8337 ------------------------------------------------------------------------------ NSTEP = 711 TIME(PS) = 0.711 TEMP(K) = 242.09 PRESS = 0.0 Etot = -2998.8773 EKtot = 892.6353 EPtot = -3891.5125 BOND = 643.9339 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.5154 EELEC = -5395.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1130 ------------------------------------------------------------------------------ NSTEP = 712 TIME(PS) = 0.712 TEMP(K) = 242.88 PRESS = 0.0 Etot = -2998.4935 EKtot = 895.5503 EPtot = -3894.0437 BOND = 649.8441 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.9901 EELEC = -5404.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2116 ------------------------------------------------------------------------------ NSTEP = 713 TIME(PS) = 0.713 TEMP(K) = 246.79 PRESS = 0.0 Etot = -3002.3314 EKtot = 909.9859 EPtot = -3912.3174 BOND = 634.7229 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.6549 EELEC = -5407.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7051 ------------------------------------------------------------------------------ NSTEP = 714 TIME(PS) = 0.714 TEMP(K) = 243.24 PRESS = 0.0 Etot = -2993.3135 EKtot = 896.8867 EPtot = -3890.2002 BOND = 653.1835 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.2668 EELEC = -5404.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0505 ------------------------------------------------------------------------------ NSTEP = 715 TIME(PS) = 0.715 TEMP(K) = 243.50 PRESS = 0.0 Etot = -2992.6772 EKtot = 897.8348 EPtot = -3890.5121 BOND = 648.9903 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.6281 EELEC = -5400.6394 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4910 ------------------------------------------------------------------------------ NSTEP = 716 TIME(PS) = 0.716 TEMP(K) = 245.53 PRESS = 0.0 Etot = -2995.8664 EKtot = 905.3171 EPtot = -3901.1836 BOND = 641.2897 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.6200 EELEC = -5401.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1577 ------------------------------------------------------------------------------ NSTEP = 717 TIME(PS) = 0.717 TEMP(K) = 242.50 PRESS = 0.0 Etot = -2991.8793 EKtot = 894.1450 EPtot = -3886.0242 BOND = 666.7832 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.3142 EELEC = -5409.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.5358 ------------------------------------------------------------------------------ NSTEP = 718 TIME(PS) = 0.718 TEMP(K) = 243.05 PRESS = 0.0 Etot = -2995.2748 EKtot = 896.1831 EPtot = -3891.4579 BOND = 669.1690 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.8071 EELEC = -5415.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.8674 ------------------------------------------------------------------------------ NSTEP = 719 TIME(PS) = 0.719 TEMP(K) = 241.25 PRESS = 0.0 Etot = -2992.0424 EKtot = 889.5502 EPtot = -3881.5926 BOND = 674.9849 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 914.3358 EELEC = -5411.1119 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.8014 ------------------------------------------------------------------------------ NSTEP = 720 TIME(PS) = 0.720 TEMP(K) = 241.96 PRESS = 0.0 Etot = -2988.6837 EKtot = 892.1487 EPtot = -3880.8324 BOND = 662.0966 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.8932 EELEC = -5397.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1893 ------------------------------------------------------------------------------ NSTEP = 721 TIME(PS) = 0.721 TEMP(K) = 247.08 PRESS = 0.0 Etot = -2992.6712 EKtot = 911.0338 EPtot = -3903.7050 BOND = 626.6861 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.5991 EELEC = -5385.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.9474 ------------------------------------------------------------------------------ NSTEP = 722 TIME(PS) = 0.722 TEMP(K) = 243.61 PRESS = 0.0 Etot = -2986.6523 EKtot = 898.2533 EPtot = -3884.9056 BOND = 640.2099 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.6049 EELEC = -5379.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0109 ------------------------------------------------------------------------------ NSTEP = 723 TIME(PS) = 0.723 TEMP(K) = 242.34 PRESS = 0.0 Etot = -2986.2301 EKtot = 893.5715 EPtot = -3879.8017 BOND = 643.5228 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.8144 EELEC = -5378.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6788 ------------------------------------------------------------------------------ NSTEP = 724 TIME(PS) = 0.724 TEMP(K) = 242.91 PRESS = 0.0 Etot = -2987.7087 EKtot = 895.6651 EPtot = -3883.3738 BOND = 634.4262 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.7821 EELEC = -5374.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3852 ------------------------------------------------------------------------------ NSTEP = 725 TIME(PS) = 0.725 TEMP(K) = 241.29 PRESS = 0.0 Etot = -2982.6687 EKtot = 889.6838 EPtot = -3872.3525 BOND = 637.6229 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 913.2876 EELEC = -5367.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2267 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662418 HBPAIR = 287864 NSTEP = 726 TIME(PS) = 0.726 TEMP(K) = 245.34 PRESS = 0.0 Etot = -2987.6461 EKtot = 904.6284 EPtot = -3892.2744 BOND = 618.0148 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 912.1641 EELEC = -5365.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.8095 ------------------------------------------------------------------------------ NSTEP = 727 TIME(PS) = 0.727 TEMP(K) = 244.05 PRESS = 0.0 Etot = -2984.7165 EKtot = 899.8756 EPtot = -3884.5921 BOND = 637.5087 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 910.5694 EELEC = -5374.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2515 ------------------------------------------------------------------------------ NSTEP = 728 TIME(PS) = 0.728 TEMP(K) = 243.66 PRESS = 0.0 Etot = -2981.7682 EKtot = 898.4480 EPtot = -3880.2161 BOND = 660.6264 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 908.8968 EELEC = -5390.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.9056 ------------------------------------------------------------------------------ NSTEP = 729 TIME(PS) = 0.729 TEMP(K) = 249.49 PRESS = 0.0 Etot = -2987.8809 EKtot = 919.9360 EPtot = -3907.8169 BOND = 646.2159 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 907.3272 EELEC = -5402.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.5283 ------------------------------------------------------------------------------ NSTEP = 730 TIME(PS) = 0.730 TEMP(K) = 248.66 PRESS = 0.0 Etot = -2981.6259 EKtot = 916.8671 EPtot = -3898.4929 BOND = 658.8093 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 905.9274 EELEC = -5405.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0508 ------------------------------------------------------------------------------ NSTEP = 731 TIME(PS) = 0.731 TEMP(K) = 249.63 PRESS = 0.0 Etot = -2982.8460 EKtot = 920.4603 EPtot = -3903.3063 BOND = 653.0307 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 904.5841 EELEC = -5402.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2239 ------------------------------------------------------------------------------ NSTEP = 732 TIME(PS) = 0.732 TEMP(K) = 249.52 PRESS = 0.0 Etot = -2983.3872 EKtot = 920.0227 EPtot = -3903.4099 BOND = 654.2343 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 903.1075 EELEC = -5401.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.0093 ------------------------------------------------------------------------------ NSTEP = 733 TIME(PS) = 0.733 TEMP(K) = 247.86 PRESS = 0.0 Etot = -2976.9904 EKtot = 913.9240 EPtot = -3890.9145 BOND = 674.0502 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 901.3774 EELEC = -5407.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2789 ------------------------------------------------------------------------------ NSTEP = 734 TIME(PS) = 0.734 TEMP(K) = 254.55 PRESS = 0.0 Etot = -2983.1839 EKtot = 938.5806 EPtot = -3921.7645 BOND = 651.6640 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 899.4189 EELEC = -5414.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4585 ------------------------------------------------------------------------------ NSTEP = 735 TIME(PS) = 0.735 TEMP(K) = 253.95 PRESS = 0.0 Etot = -2978.6810 EKtot = 936.3811 EPtot = -3915.0622 BOND = 661.2468 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.3123 EELEC = -5416.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4955 ------------------------------------------------------------------------------ NSTEP = 736 TIME(PS) = 0.736 TEMP(K) = 252.48 PRESS = 0.0 Etot = -2976.5802 EKtot = 930.9633 EPtot = -3907.5436 BOND = 665.8703 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.3178 EELEC = -5411.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6432 ------------------------------------------------------------------------------ NSTEP = 737 TIME(PS) = 0.737 TEMP(K) = 254.18 PRESS = 0.0 Etot = -2982.4544 EKtot = 937.2211 EPtot = -3919.6755 BOND = 647.2939 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 893.5707 EELEC = -5402.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1434 ------------------------------------------------------------------------------ NSTEP = 738 TIME(PS) = 0.738 TEMP(K) = 250.38 PRESS = 0.0 Etot = -2978.5164 EKtot = 923.2127 EPtot = -3901.7290 BOND = 659.3515 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 892.3666 EELEC = -5395.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7198 ------------------------------------------------------------------------------ NSTEP = 739 TIME(PS) = 0.739 TEMP(K) = 251.59 PRESS = 0.0 Etot = -2981.4050 EKtot = 927.6785 EPtot = -3909.0835 BOND = 646.1465 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.7083 EELEC = -5390.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3310 ------------------------------------------------------------------------------ NSTEP = 740 TIME(PS) = 0.740 TEMP(K) = 248.85 PRESS = 0.0 Etot = -2983.3123 EKtot = 917.5690 EPtot = -3900.8813 BOND = 645.0651 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.4969 EELEC = -5382.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9955 ------------------------------------------------------------------------------ NSTEP = 741 TIME(PS) = 0.741 TEMP(K) = 244.64 PRESS = 0.0 Etot = -2982.8388 EKtot = 902.0426 EPtot = -3884.8814 BOND = 648.0818 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.5927 EELEC = -5370.1152 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4408 ------------------------------------------------------------------------------ NSTEP = 742 TIME(PS) = 0.742 TEMP(K) = 248.76 PRESS = 0.0 Etot = -2987.3892 EKtot = 917.2398 EPtot = -3904.6290 BOND = 616.4155 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.5654 EELEC = -5358.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5654 ------------------------------------------------------------------------------ NSTEP = 743 TIME(PS) = 0.743 TEMP(K) = 247.39 PRESS = 0.0 Etot = -2982.7114 EKtot = 912.1729 EPtot = -3894.8842 BOND = 623.2622 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.1853 EELEC = -5354.9072 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4245 ------------------------------------------------------------------------------ NSTEP = 744 TIME(PS) = 0.744 TEMP(K) = 245.63 PRESS = 0.0 Etot = -2982.4123 EKtot = 905.6910 EPtot = -3888.1033 BOND = 638.0870 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 890.4895 EELEC = -5363.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.6116 ------------------------------------------------------------------------------ NSTEP = 745 TIME(PS) = 0.745 TEMP(K) = 244.41 PRESS = 0.0 Etot = -2984.8740 EKtot = 901.1899 EPtot = -3886.0639 BOND = 650.5843 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 889.6401 EELEC = -5373.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.0160 ------------------------------------------------------------------------------ NSTEP = 746 TIME(PS) = 0.746 TEMP(K) = 240.57 PRESS = 0.0 Etot = -2980.5697 EKtot = 887.0324 EPtot = -3867.6021 BOND = 672.5108 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 888.8962 EELEC = -5375.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.5813 ------------------------------------------------------------------------------ NSTEP = 747 TIME(PS) = 0.747 TEMP(K) = 244.62 PRESS = 0.0 Etot = -2986.4324 EKtot = 901.9694 EPtot = -3888.4018 BOND = 646.0979 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 888.4723 EELEC = -5368.4125 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5595 ------------------------------------------------------------------------------ NSTEP = 748 TIME(PS) = 0.748 TEMP(K) = 244.05 PRESS = 0.0 Etot = -2984.9537 EKtot = 899.8797 EPtot = -3884.8334 BOND = 642.8183 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 888.4091 EELEC = -5361.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9902 ------------------------------------------------------------------------------ NSTEP = 749 TIME(PS) = 0.749 TEMP(K) = 242.77 PRESS = 0.0 Etot = -2980.4269 EKtot = 895.1539 EPtot = -3875.5808 BOND = 651.3705 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 888.5967 EELEC = -5360.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3666 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 0.750 TEMP(K) = 247.12 PRESS = 0.0 Etot = -2982.7632 EKtot = 911.1997 EPtot = -3893.9629 BOND = 636.5897 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 888.9769 EELEC = -5363.1209 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4085 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662715 HBPAIR = 287996 NSTEP = 751 TIME(PS) = 0.751 TEMP(K) = 247.09 PRESS = 0.0 Etot = -2978.7615 EKtot = 911.0648 EPtot = -3889.8263 BOND = 640.9053 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 889.3638 EELEC = -5362.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0434 ------------------------------------------------------------------------------ NSTEP = 752 TIME(PS) = 0.752 TEMP(K) = 249.47 PRESS = 0.0 Etot = -2981.1095 EKtot = 919.8690 EPtot = -3900.9785 BOND = 625.6679 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 889.5702 EELEC = -5356.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.3965 ------------------------------------------------------------------------------ NSTEP = 753 TIME(PS) = 0.753 TEMP(K) = 250.15 PRESS = 0.0 Etot = -2982.5518 EKtot = 922.3665 EPtot = -3904.9182 BOND = 622.1830 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 889.6091 EELEC = -5357.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.6346 ------------------------------------------------------------------------------ NSTEP = 754 TIME(PS) = 0.754 TEMP(K) = 245.60 PRESS = 0.0 Etot = -2978.0808 EKtot = 905.5684 EPtot = -3883.6492 BOND = 653.3238 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 889.7259 EELEC = -5367.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1098 ------------------------------------------------------------------------------ NSTEP = 755 TIME(PS) = 0.755 TEMP(K) = 249.13 PRESS = 0.0 Etot = -2985.4846 EKtot = 918.6048 EPtot = -3904.0893 BOND = 647.4793 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 890.0914 EELEC = -5382.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.8515 ------------------------------------------------------------------------------ NSTEP = 756 TIME(PS) = 0.756 TEMP(K) = 250.60 PRESS = 0.0 Etot = -2986.2925 EKtot = 924.0186 EPtot = -3910.3111 BOND = 647.2826 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 890.8192 EELEC = -5389.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7703 ------------------------------------------------------------------------------ NSTEP = 757 TIME(PS) = 0.757 TEMP(K) = 248.86 PRESS = 0.0 Etot = -2984.4970 EKtot = 917.5981 EPtot = -3902.0951 BOND = 649.4550 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.9769 EELEC = -5385.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1294 ------------------------------------------------------------------------------ NSTEP = 758 TIME(PS) = 0.758 TEMP(K) = 249.82 PRESS = 0.0 Etot = -2988.6248 EKtot = 921.1348 EPtot = -3909.7596 BOND = 630.8885 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 893.3756 EELEC = -5376.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1200 ------------------------------------------------------------------------------ NSTEP = 759 TIME(PS) = 0.759 TEMP(K) = 245.44 PRESS = 0.0 Etot = -2982.7467 EKtot = 904.9788 EPtot = -3887.7255 BOND = 649.9277 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 894.7555 EELEC = -5375.6602 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7485 ------------------------------------------------------------------------------ NSTEP = 760 TIME(PS) = 0.760 TEMP(K) = 246.82 PRESS = 0.0 Etot = -2984.5316 EKtot = 910.0698 EPtot = -3894.6014 BOND = 648.1506 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.8323 EELEC = -5381.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4850 ------------------------------------------------------------------------------ NSTEP = 761 TIME(PS) = 0.761 TEMP(K) = 248.13 PRESS = 0.0 Etot = -2987.7728 EKtot = 914.9124 EPtot = -3902.6852 BOND = 645.4996 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.4290 EELEC = -5385.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.9293 ------------------------------------------------------------------------------ NSTEP = 762 TIME(PS) = 0.762 TEMP(K) = 242.78 PRESS = 0.0 Etot = -2980.8167 EKtot = 895.1990 EPtot = -3876.0156 BOND = 669.8924 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.6856 EELEC = -5382.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.1122 ------------------------------------------------------------------------------ NSTEP = 763 TIME(PS) = 0.763 TEMP(K) = 245.07 PRESS = 0.0 Etot = -2983.9619 EKtot = 903.6402 EPtot = -3887.6021 BOND = 650.5183 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.8859 EELEC = -5374.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.5127 ------------------------------------------------------------------------------ NSTEP = 764 TIME(PS) = 0.764 TEMP(K) = 245.33 PRESS = 0.0 Etot = -2981.6133 EKtot = 904.5886 EPtot = -3886.2019 BOND = 647.1702 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 897.3287 EELEC = -5369.7637 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.9371 ------------------------------------------------------------------------------ NSTEP = 765 TIME(PS) = 0.765 TEMP(K) = 245.75 PRESS = 0.0 Etot = -2980.1082 EKtot = 906.1298 EPtot = -3886.2380 BOND = 646.7264 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 898.0729 EELEC = -5368.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -62.0932 ------------------------------------------------------------------------------ NSTEP = 766 TIME(PS) = 0.766 TEMP(K) = 247.34 PRESS = 0.0 Etot = -2983.9000 EKtot = 911.9826 EPtot = -3895.8826 BOND = 633.6210 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 899.0414 EELEC = -5365.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -63.1641 ------------------------------------------------------------------------------ NSTEP = 767 TIME(PS) = 0.767 TEMP(K) = 241.65 PRESS = 0.0 Etot = -2976.4638 EKtot = 891.0380 EPtot = -3867.5017 BOND = 650.5126 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 899.9206 EELEC = -5354.9877 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -62.9473 ------------------------------------------------------------------------------ NSTEP = 768 TIME(PS) = 0.768 TEMP(K) = 242.58 PRESS = 0.0 Etot = -2978.5881 EKtot = 894.4466 EPtot = -3873.0347 BOND = 629.6074 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.4794 EELEC = -5341.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -61.8250 ------------------------------------------------------------------------------ NSTEP = 769 TIME(PS) = 0.769 TEMP(K) = 244.91 PRESS = 0.0 Etot = -2981.5835 EKtot = 903.0302 EPtot = -3884.6137 BOND = 610.4595 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 900.4808 EELEC = -5334.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.8394 ------------------------------------------------------------------------------ NSTEP = 770 TIME(PS) = 0.770 TEMP(K) = 242.91 PRESS = 0.0 Etot = -2977.7540 EKtot = 895.6791 EPtot = -3873.4331 BOND = 627.0895 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 899.8383 EELEC = -5339.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.4607 ------------------------------------------------------------------------------ NSTEP = 771 TIME(PS) = 0.771 TEMP(K) = 243.53 PRESS = 0.0 Etot = -2980.6512 EKtot = 897.9415 EPtot = -3878.5927 BOND = 634.5205 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 898.5090 EELEC = -5351.4153 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.2068 ------------------------------------------------------------------------------ NSTEP = 772 TIME(PS) = 0.772 TEMP(K) = 242.02 PRESS = 0.0 Etot = -2979.2202 EKtot = 892.3874 EPtot = -3871.6076 BOND = 651.4136 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 896.8406 EELEC = -5360.5896 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2721 ------------------------------------------------------------------------------ NSTEP = 773 TIME(PS) = 0.773 TEMP(K) = 241.87 PRESS = 0.0 Etot = -2976.6182 EKtot = 891.8490 EPtot = -3868.4672 BOND = 657.5046 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 895.2344 EELEC = -5363.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5059 ------------------------------------------------------------------------------ NSTEP = 774 TIME(PS) = 0.774 TEMP(K) = 243.75 PRESS = 0.0 Etot = -2978.1968 EKtot = 898.7647 EPtot = -3876.9615 BOND = 648.4503 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 893.8501 EELEC = -5363.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9845 ------------------------------------------------------------------------------ NSTEP = 775 TIME(PS) = 0.775 TEMP(K) = 239.25 PRESS = 0.0 Etot = -2971.3763 EKtot = 882.1813 EPtot = -3853.5576 BOND = 674.7243 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 892.6110 EELEC = -5365.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7882 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662301 HBPAIR = 287812 NSTEP = 776 TIME(PS) = 0.776 TEMP(K) = 239.31 PRESS = 0.0 Etot = -2972.3980 EKtot = 882.3777 EPtot = -3854.7757 BOND = 677.7926 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 891.3887 EELEC = -5368.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6353 ------------------------------------------------------------------------------ NSTEP = 777 TIME(PS) = 0.777 TEMP(K) = 242.04 PRESS = 0.0 Etot = -2975.1166 EKtot = 892.4464 EPtot = -3867.5630 BOND = 664.9264 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 889.7845 EELEC = -5367.7233 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5506 ------------------------------------------------------------------------------ NSTEP = 778 TIME(PS) = 0.778 TEMP(K) = 241.94 PRESS = 0.0 Etot = -2971.1461 EKtot = 892.0953 EPtot = -3863.2415 BOND = 661.9006 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 887.6834 EELEC = -5359.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3347 ------------------------------------------------------------------------------ NSTEP = 779 TIME(PS) = 0.779 TEMP(K) = 245.09 PRESS = 0.0 Etot = -2974.3863 EKtot = 903.7021 EPtot = -3878.0884 BOND = 637.2618 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 885.1435 EELEC = -5347.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2496 ------------------------------------------------------------------------------ NSTEP = 780 TIME(PS) = 0.780 TEMP(K) = 242.57 PRESS = 0.0 Etot = -2972.7475 EKtot = 894.4120 EPtot = -3867.1595 BOND = 642.2532 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 882.3281 EELEC = -5337.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3854 ------------------------------------------------------------------------------ NSTEP = 781 TIME(PS) = 0.781 TEMP(K) = 241.27 PRESS = 0.0 Etot = -2972.8168 EKtot = 889.6335 EPtot = -3862.4503 BOND = 646.7835 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 879.4613 EELEC = -5332.8989 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7963 ------------------------------------------------------------------------------ NSTEP = 782 TIME(PS) = 0.782 TEMP(K) = 245.59 PRESS = 0.0 Etot = -2977.9343 EKtot = 905.5618 EPtot = -3883.4961 BOND = 628.6109 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.6215 EELEC = -5332.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4116 ------------------------------------------------------------------------------ NSTEP = 783 TIME(PS) = 0.783 TEMP(K) = 243.86 PRESS = 0.0 Etot = -2972.5152 EKtot = 899.1725 EPtot = -3871.6878 BOND = 642.5728 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.8123 EELEC = -5331.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.3299 ------------------------------------------------------------------------------ NSTEP = 784 TIME(PS) = 0.784 TEMP(K) = 244.66 PRESS = 0.0 Etot = -2972.9051 EKtot = 902.1297 EPtot = -3875.0348 BOND = 641.4175 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.0931 EELEC = -5330.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6697 ------------------------------------------------------------------------------ NSTEP = 785 TIME(PS) = 0.785 TEMP(K) = 248.68 PRESS = 0.0 Etot = -2972.5060 EKtot = 916.9521 EPtot = -3889.4581 BOND = 632.6283 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.4199 EELEC = -5332.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5790 ------------------------------------------------------------------------------ NSTEP = 786 TIME(PS) = 0.786 TEMP(K) = 251.78 PRESS = 0.0 Etot = -2965.7418 EKtot = 928.3748 EPtot = -3894.1166 BOND = 639.8470 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.7491 EELEC = -5342.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6946 ------------------------------------------------------------------------------ NSTEP = 787 TIME(PS) = 0.787 TEMP(K) = 256.84 PRESS = 0.0 Etot = -2968.6421 EKtot = 947.0419 EPtot = -3915.6839 BOND = 633.7914 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.0917 EELEC = -5356.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2676 ------------------------------------------------------------------------------ NSTEP = 788 TIME(PS) = 0.788 TEMP(K) = 253.87 PRESS = 0.0 Etot = -2964.8606 EKtot = 936.0871 EPtot = -3900.9478 BOND = 662.3005 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.4996 EELEC = -5369.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.1110 ------------------------------------------------------------------------------ NSTEP = 789 TIME(PS) = 0.789 TEMP(K) = 249.96 PRESS = 0.0 Etot = -2963.0507 EKtot = 921.6524 EPtot = -3884.7031 BOND = 686.6442 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.1641 EELEC = -5377.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.4292 ------------------------------------------------------------------------------ NSTEP = 790 TIME(PS) = 0.790 TEMP(K) = 251.81 PRESS = 0.0 Etot = -2968.0123 EKtot = 928.4744 EPtot = -3896.4866 BOND = 680.2329 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.2580 EELEC = -5381.2021 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7755 ------------------------------------------------------------------------------ NSTEP = 791 TIME(PS) = 0.791 TEMP(K) = 251.11 PRESS = 0.0 Etot = -2963.3597 EKtot = 925.9038 EPtot = -3889.2635 BOND = 689.7375 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.0023 EELEC = -5382.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6447 ------------------------------------------------------------------------------ NSTEP = 792 TIME(PS) = 0.792 TEMP(K) = 253.53 PRESS = 0.0 Etot = -2964.8836 EKtot = 934.8217 EPtot = -3899.7053 BOND = 677.6716 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.3089 EELEC = -5380.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.9074 ------------------------------------------------------------------------------ NSTEP = 793 TIME(PS) = 0.793 TEMP(K) = 252.95 PRESS = 0.0 Etot = -2965.1374 EKtot = 932.6691 EPtot = -3897.8064 BOND = 672.1401 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.0721 EELEC = -5373.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.2602 ------------------------------------------------------------------------------ NSTEP = 794 TIME(PS) = 0.794 TEMP(K) = 252.29 PRESS = 0.0 Etot = -2962.1684 EKtot = 930.2604 EPtot = -3892.4288 BOND = 664.9688 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.0186 EELEC = -5360.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.3396 ------------------------------------------------------------------------------ NSTEP = 795 TIME(PS) = 0.795 TEMP(K) = 257.56 PRESS = 0.0 Etot = -2965.7576 EKtot = 949.6760 EPtot = -3915.4336 BOND = 626.5524 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.9150 EELEC = -5342.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7840 ------------------------------------------------------------------------------ NSTEP = 796 TIME(PS) = 0.796 TEMP(K) = 255.14 PRESS = 0.0 Etot = -2961.4324 EKtot = 940.7518 EPtot = -3902.1843 BOND = 626.8865 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.9149 EELEC = -5327.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7960 ------------------------------------------------------------------------------ NSTEP = 797 TIME(PS) = 0.797 TEMP(K) = 249.62 PRESS = 0.0 Etot = -2957.3608 EKtot = 920.4040 EPtot = -3877.7649 BOND = 643.9136 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.9826 EELEC = -5318.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9316 ------------------------------------------------------------------------------ NSTEP = 798 TIME(PS) = 0.798 TEMP(K) = 248.69 PRESS = 0.0 Etot = -2959.8377 EKtot = 916.9933 EPtot = -3876.8310 BOND = 639.6218 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.3285 EELEC = -5313.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7229 ------------------------------------------------------------------------------ NSTEP = 799 TIME(PS) = 0.799 TEMP(K) = 247.24 PRESS = 0.0 Etot = -2956.2702 EKtot = 911.6442 EPtot = -3867.9144 BOND = 643.7817 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.6474 EELEC = -5307.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.7502 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 251.56 PRESS = 0.0 Etot = -2959.8519 EKtot = 927.5634 EPtot = -3887.4153 BOND = 621.8511 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.0769 EELEC = -5304.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.5809 ------------------------------------------------------------------------------ NB-update: NPAIRS = 662976 HBPAIR = 288112 NSTEP = 801 TIME(PS) = 0.801 TEMP(K) = 252.11 PRESS = 0.0 Etot = -2960.3306 EKtot = 929.5973 EPtot = -3889.9279 BOND = 620.8775 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.8291 EELEC = -5307.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2308 ------------------------------------------------------------------------------ NSTEP = 802 TIME(PS) = 0.802 TEMP(K) = 247.73 PRESS = 0.0 Etot = -2956.3018 EKtot = 913.4491 EPtot = -3869.7509 BOND = 646.4561 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.0638 EELEC = -5315.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3929 ------------------------------------------------------------------------------ NSTEP = 803 TIME(PS) = 0.803 TEMP(K) = 248.78 PRESS = 0.0 Etot = -2959.6594 EKtot = 917.3081 EPtot = -3876.9675 BOND = 645.7840 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.7460 EELEC = -5326.0721 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4254 ------------------------------------------------------------------------------ NSTEP = 804 TIME(PS) = 0.804 TEMP(K) = 245.80 PRESS = 0.0 Etot = -2956.3402 EKtot = 906.3308 EPtot = -3862.6709 BOND = 663.4145 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.5917 EELEC = -5331.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8451 ------------------------------------------------------------------------------ NSTEP = 805 TIME(PS) = 0.805 TEMP(K) = 243.41 PRESS = 0.0 Etot = -2954.1821 EKtot = 897.4999 EPtot = -3851.6820 BOND = 673.4637 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.3269 EELEC = -5332.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0565 ------------------------------------------------------------------------------ NSTEP = 806 TIME(PS) = 0.806 TEMP(K) = 242.77 PRESS = 0.0 Etot = -2953.3151 EKtot = 895.1362 EPtot = -3848.4513 BOND = 674.4307 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.8164 EELEC = -5332.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6295 ------------------------------------------------------------------------------ NSTEP = 807 TIME(PS) = 0.807 TEMP(K) = 240.29 PRESS = 0.0 Etot = -2949.4001 EKtot = 886.0006 EPtot = -3835.4007 BOND = 686.9545 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.1302 EELEC = -5333.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9405 ------------------------------------------------------------------------------ NSTEP = 808 TIME(PS) = 0.808 TEMP(K) = 245.24 PRESS = 0.0 Etot = -2953.3468 EKtot = 904.2509 EPtot = -3857.5976 BOND = 662.8206 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 866.4748 EELEC = -5333.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7777 ------------------------------------------------------------------------------ NSTEP = 809 TIME(PS) = 0.809 TEMP(K) = 248.47 PRESS = 0.0 Etot = -2953.0168 EKtot = 916.1797 EPtot = -3869.1965 BOND = 644.5772 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.8243 EELEC = -5327.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2308 ------------------------------------------------------------------------------ NSTEP = 810 TIME(PS) = 0.810 TEMP(K) = 245.67 PRESS = 0.0 Etot = -2948.1045 EKtot = 905.8468 EPtot = -3853.9513 BOND = 649.3916 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.9428 EELEC = -5317.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0229 ------------------------------------------------------------------------------ NSTEP = 811 TIME(PS) = 0.811 TEMP(K) = 245.36 PRESS = 0.0 Etot = -2950.7783 EKtot = 904.7010 EPtot = -3855.4793 BOND = 636.3866 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.7199 EELEC = -5306.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.1236 ------------------------------------------------------------------------------ NSTEP = 812 TIME(PS) = 0.812 TEMP(K) = 241.99 PRESS = 0.0 Etot = -2947.4368 EKtot = 892.2833 EPtot = -3839.7202 BOND = 642.9610 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.2786 EELEC = -5298.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3910 ------------------------------------------------------------------------------ NSTEP = 813 TIME(PS) = 0.813 TEMP(K) = 242.26 PRESS = 0.0 Etot = -2947.1515 EKtot = 893.2537 EPtot = -3840.4052 BOND = 637.9297 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.5848 EELEC = -5294.5259 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3938 ------------------------------------------------------------------------------ NSTEP = 814 TIME(PS) = 0.814 TEMP(K) = 243.67 PRESS = 0.0 Etot = -2948.5709 EKtot = 898.4671 EPtot = -3847.0380 BOND = 630.4249 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.5960 EELEC = -5292.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4564 ------------------------------------------------------------------------------ NSTEP = 815 TIME(PS) = 0.815 TEMP(K) = 241.13 PRESS = 0.0 Etot = -2943.5377 EKtot = 889.0863 EPtot = -3832.6240 BOND = 644.8025 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.1837 EELEC = -5291.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8798 ------------------------------------------------------------------------------ NSTEP = 816 TIME(PS) = 0.816 TEMP(K) = 246.28 PRESS = 0.0 Etot = -2946.1298 EKtot = 908.0951 EPtot = -3854.2249 BOND = 625.6558 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.5426 EELEC = -5294.5773 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8460 ------------------------------------------------------------------------------ NSTEP = 817 TIME(PS) = 0.817 TEMP(K) = 250.10 PRESS = 0.0 Etot = -2946.4573 EKtot = 922.1897 EPtot = -3868.6470 BOND = 618.1172 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.8610 EELEC = -5302.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.4941 ------------------------------------------------------------------------------ NSTEP = 818 TIME(PS) = 0.818 TEMP(K) = 248.79 PRESS = 0.0 Etot = -2943.1329 EKtot = 917.3315 EPtot = -3860.4644 BOND = 637.2201 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.5804 EELEC = -5313.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7353 ------------------------------------------------------------------------------ NSTEP = 819 TIME(PS) = 0.819 TEMP(K) = 248.05 PRESS = 0.0 Etot = -2944.6495 EKtot = 914.6105 EPtot = -3859.2601 BOND = 650.3925 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.6831 EELEC = -5325.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5123 ------------------------------------------------------------------------------ NSTEP = 820 TIME(PS) = 0.820 TEMP(K) = 242.78 PRESS = 0.0 Etot = -2939.6283 EKtot = 895.1882 EPtot = -3834.8165 BOND = 682.3372 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.8980 EELEC = -5334.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9922 ------------------------------------------------------------------------------ NSTEP = 821 TIME(PS) = 0.821 TEMP(K) = 244.61 PRESS = 0.0 Etot = -2940.9894 EKtot = 901.9391 EPtot = -3842.9285 BOND = 676.9188 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.9378 EELEC = -5338.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.3529 ------------------------------------------------------------------------------ NSTEP = 822 TIME(PS) = 0.822 TEMP(K) = 248.06 PRESS = 0.0 Etot = -2942.5984 EKtot = 914.6465 EPtot = -3857.2450 BOND = 662.5382 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.5882 EELEC = -5340.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -48.3413 ------------------------------------------------------------------------------ NSTEP = 823 TIME(PS) = 0.823 TEMP(K) = 246.87 PRESS = 0.0 Etot = -2938.9718 EKtot = 910.2519 EPtot = -3849.2237 BOND = 670.9412 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.8946 EELEC = -5340.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -48.0267 ------------------------------------------------------------------------------ NSTEP = 824 TIME(PS) = 0.824 TEMP(K) = 249.10 PRESS = 0.0 Etot = -2942.3011 EKtot = 918.4834 EPtot = -3860.7845 BOND = 660.5148 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.0546 EELEC = -5338.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -49.3598 ------------------------------------------------------------------------------ NSTEP = 825 TIME(PS) = 0.825 TEMP(K) = 248.52 PRESS = 0.0 Etot = -2942.8649 EKtot = 916.3350 EPtot = -3859.1999 BOND = 658.8367 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 866.1506 EELEC = -5334.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.0599 ------------------------------------------------------------------------------ NB-update: NPAIRS = 663210 HBPAIR = 288216 NSTEP = 826 TIME(PS) = 0.826 TEMP(K) = 247.75 PRESS = 0.0 Etot = -2942.7176 EKtot = 913.5141 EPtot = -3856.2316 BOND = 652.4428 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.1091 EELEC = -5324.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -49.3377 ------------------------------------------------------------------------------ NSTEP = 827 TIME(PS) = 0.827 TEMP(K) = 246.83 PRESS = 0.0 Etot = -2944.8137 EKtot = 910.1349 EPtot = -3854.9486 BOND = 641.8037 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.1172 EELEC = -5312.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -48.4669 ------------------------------------------------------------------------------ NSTEP = 828 TIME(PS) = 0.828 TEMP(K) = 239.35 PRESS = 0.0 Etot = -2939.4722 EKtot = 882.5476 EPtot = -3822.0198 BOND = 663.6735 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.3075 EELEC = -5300.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -48.9069 ------------------------------------------------------------------------------ NSTEP = 829 TIME(PS) = 0.829 TEMP(K) = 239.32 PRESS = 0.0 Etot = -2941.2979 EKtot = 882.4213 EPtot = -3823.7192 BOND = 653.1653 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.6547 EELEC = -5289.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.4973 ------------------------------------------------------------------------------ NSTEP = 830 TIME(PS) = 0.830 TEMP(K) = 243.31 PRESS = 0.0 Etot = -2944.1434 EKtot = 897.1233 EPtot = -3841.2667 BOND = 629.4110 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.9281 EELEC = -5280.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.8494 ------------------------------------------------------------------------------ NSTEP = 831 TIME(PS) = 0.831 TEMP(K) = 243.18 PRESS = 0.0 Etot = -2941.2621 EKtot = 896.6656 EPtot = -3837.9277 BOND = 627.8578 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.0947 EELEC = -5275.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7724 ------------------------------------------------------------------------------ NSTEP = 832 TIME(PS) = 0.832 TEMP(K) = 244.17 PRESS = 0.0 Etot = -2943.8263 EKtot = 900.3295 EPtot = -3844.1558 BOND = 619.2176 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.0641 EELEC = -5272.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.7414 ------------------------------------------------------------------------------ NSTEP = 833 TIME(PS) = 0.833 TEMP(K) = 240.35 PRESS = 0.0 Etot = -2941.0430 EKtot = 886.2214 EPtot = -3827.2644 BOND = 638.6992 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 859.0403 EELEC = -5274.1036 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.9003 ------------------------------------------------------------------------------ NSTEP = 834 TIME(PS) = 0.834 TEMP(K) = 238.23 PRESS = 0.0 Etot = -2940.4478 EKtot = 878.3920 EPtot = -3818.8398 BOND = 655.0538 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.1748 EELEC = -5279.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2199 ------------------------------------------------------------------------------ NSTEP = 835 TIME(PS) = 0.835 TEMP(K) = 239.59 PRESS = 0.0 Etot = -2944.6871 EKtot = 883.4410 EPtot = -3828.1282 BOND = 653.4217 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.6016 EELEC = -5286.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7183 ------------------------------------------------------------------------------ NSTEP = 836 TIME(PS) = 0.836 TEMP(K) = 235.10 PRESS = 0.0 Etot = -2939.6103 EKtot = 866.8866 EPtot = -3806.4969 BOND = 677.9276 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.1545 EELEC = -5289.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7042 ------------------------------------------------------------------------------ NSTEP = 837 TIME(PS) = 0.837 TEMP(K) = 235.05 PRESS = 0.0 Etot = -2940.6051 EKtot = 866.6697 EPtot = -3807.2748 BOND = 674.9176 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.6057 EELEC = -5288.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.4102 ------------------------------------------------------------------------------ NSTEP = 838 TIME(PS) = 0.838 TEMP(K) = 238.75 PRESS = 0.0 Etot = -2942.2289 EKtot = 880.3372 EPtot = -3822.5661 BOND = 655.4235 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.9111 EELEC = -5283.7222 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.1786 ------------------------------------------------------------------------------ NSTEP = 839 TIME(PS) = 0.839 TEMP(K) = 242.03 PRESS = 0.0 Etot = -2940.2719 EKtot = 892.4056 EPtot = -3832.6774 BOND = 643.4465 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.1168 EELEC = -5280.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.1422 ------------------------------------------------------------------------------ NSTEP = 840 TIME(PS) = 0.840 TEMP(K) = 246.63 PRESS = 0.0 Etot = -2943.7838 EKtot = 909.3798 EPtot = -3853.1636 BOND = 625.6183 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.2441 EELEC = -5280.8926 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.1333 ------------------------------------------------------------------------------ NSTEP = 841 TIME(PS) = 0.841 TEMP(K) = 243.32 PRESS = 0.0 Etot = -2940.6700 EKtot = 897.1923 EPtot = -3837.8623 BOND = 643.9346 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.3935 EELEC = -5283.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7176 ------------------------------------------------------------------------------ NSTEP = 842 TIME(PS) = 0.842 TEMP(K) = 239.85 PRESS = 0.0 Etot = -2938.2431 EKtot = 884.3771 EPtot = -3822.6202 BOND = 660.9935 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.5796 EELEC = -5285.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.5565 ------------------------------------------------------------------------------ NSTEP = 843 TIME(PS) = 0.843 TEMP(K) = 242.99 PRESS = 0.0 Etot = -2941.2410 EKtot = 895.9794 EPtot = -3837.2204 BOND = 647.8875 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.9727 EELEC = -5286.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.5383 ------------------------------------------------------------------------------ NSTEP = 844 TIME(PS) = 0.844 TEMP(K) = 243.89 PRESS = 0.0 Etot = -2935.4888 EKtot = 899.2885 EPtot = -3834.7773 BOND = 653.9366 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.6570 EELEC = -5288.6954 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6755 ------------------------------------------------------------------------------ NSTEP = 845 TIME(PS) = 0.845 TEMP(K) = 247.71 PRESS = 0.0 Etot = -2936.4149 EKtot = 913.3581 EPtot = -3849.7730 BOND = 644.6839 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.7741 EELEC = -5293.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2996 ------------------------------------------------------------------------------ NSTEP = 846 TIME(PS) = 0.846 TEMP(K) = 249.04 PRESS = 0.0 Etot = -2936.0775 EKtot = 918.2710 EPtot = -3854.3484 BOND = 645.3319 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.1393 EELEC = -5299.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9229 ------------------------------------------------------------------------------ NSTEP = 847 TIME(PS) = 0.847 TEMP(K) = 248.66 PRESS = 0.0 Etot = -2931.1449 EKtot = 916.8555 EPtot = -3848.0004 BOND = 655.6485 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.6800 EELEC = -5304.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.7944 ------------------------------------------------------------------------------ NSTEP = 848 TIME(PS) = 0.848 TEMP(K) = 253.19 PRESS = 0.0 Etot = -2934.8829 EKtot = 933.5544 EPtot = -3868.4374 BOND = 638.3854 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.2809 EELEC = -5307.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9159 ------------------------------------------------------------------------------ NSTEP = 849 TIME(PS) = 0.849 TEMP(K) = 250.50 PRESS = 0.0 Etot = -2931.4077 EKtot = 923.6641 EPtot = -3855.0718 BOND = 656.7379 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.8899 EELEC = -5310.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9942 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 0.850 TEMP(K) = 246.61 PRESS = 0.0 Etot = -2929.3336 EKtot = 909.3241 EPtot = -3838.6577 BOND = 680.0418 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.4659 EELEC = -5316.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6605 ------------------------------------------------------------------------------ NB-update: NPAIRS = 663489 HBPAIR = 288340 NSTEP = 851 TIME(PS) = 0.851 TEMP(K) = 246.74 PRESS = 0.0 Etot = -2931.1700 EKtot = 909.8062 EPtot = -3840.9762 BOND = 681.5390 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.9518 EELEC = -5320.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.7369 ------------------------------------------------------------------------------ NSTEP = 852 TIME(PS) = 0.852 TEMP(K) = 244.96 PRESS = 0.0 Etot = -2927.0170 EKtot = 903.2170 EPtot = -3830.2340 BOND = 690.1321 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.4622 EELEC = -5319.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0535 ------------------------------------------------------------------------------ NSTEP = 853 TIME(PS) = 0.853 TEMP(K) = 249.47 PRESS = 0.0 Etot = -2932.9189 EKtot = 919.8620 EPtot = -3852.7810 BOND = 660.3095 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.9449 EELEC = -5313.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.8951 ------------------------------------------------------------------------------ NSTEP = 854 TIME(PS) = 0.854 TEMP(K) = 250.50 PRESS = 0.0 Etot = -2932.9872 EKtot = 923.6599 EPtot = -3856.6472 BOND = 645.8893 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.5441 EELEC = -5303.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6904 ------------------------------------------------------------------------------ NSTEP = 855 TIME(PS) = 0.855 TEMP(K) = 247.67 PRESS = 0.0 Etot = -2927.2643 EKtot = 913.2267 EPtot = -3840.4910 BOND = 652.0957 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.2153 EELEC = -5295.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3602 ------------------------------------------------------------------------------ NSTEP = 856 TIME(PS) = 0.856 TEMP(K) = 248.71 PRESS = 0.0 Etot = -2931.3256 EKtot = 917.0533 EPtot = -3848.3789 BOND = 637.4742 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.7411 EELEC = -5291.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2263 ------------------------------------------------------------------------------ NSTEP = 857 TIME(PS) = 0.857 TEMP(K) = 246.43 PRESS = 0.0 Etot = -2929.9567 EKtot = 908.6281 EPtot = -3838.5848 BOND = 644.2929 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.0969 EELEC = -5290.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.5934 ------------------------------------------------------------------------------ NSTEP = 858 TIME(PS) = 0.858 TEMP(K) = 246.19 PRESS = 0.0 Etot = -2929.8235 EKtot = 907.7762 EPtot = -3837.5997 BOND = 644.9160 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.2070 EELEC = -5290.3559 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.3668 ------------------------------------------------------------------------------ NSTEP = 859 TIME(PS) = 0.859 TEMP(K) = 247.65 PRESS = 0.0 Etot = -2931.5878 EKtot = 913.1600 EPtot = -3844.7478 BOND = 640.3724 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.0878 EELEC = -5291.8307 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.3772 ------------------------------------------------------------------------------ NSTEP = 860 TIME(PS) = 0.860 TEMP(K) = 247.00 PRESS = 0.0 Etot = -2926.0774 EKtot = 910.7425 EPtot = -3836.8199 BOND = 654.9056 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.7797 EELEC = -5296.9515 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5537 ------------------------------------------------------------------------------ NSTEP = 861 TIME(PS) = 0.861 TEMP(K) = 253.78 PRESS = 0.0 Etot = -2930.9017 EKtot = 935.7558 EPtot = -3866.6575 BOND = 635.2341 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.2156 EELEC = -5306.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9403 ------------------------------------------------------------------------------ NSTEP = 862 TIME(PS) = 0.862 TEMP(K) = 256.52 PRESS = 0.0 Etot = -2931.1702 EKtot = 945.8426 EPtot = -3877.0128 BOND = 636.2476 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.4839 EELEC = -5316.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3330 ------------------------------------------------------------------------------ NSTEP = 863 TIME(PS) = 0.863 TEMP(K) = 253.73 PRESS = 0.0 Etot = -2927.4178 EKtot = 935.5766 EPtot = -3862.9944 BOND = 661.1388 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.6119 EELEC = -5325.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6086 ------------------------------------------------------------------------------ NSTEP = 864 TIME(PS) = 0.864 TEMP(K) = 253.41 PRESS = 0.0 Etot = -2932.1829 EKtot = 934.3731 EPtot = -3866.5561 BOND = 664.7223 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.6682 EELEC = -5330.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6307 ------------------------------------------------------------------------------ NSTEP = 865 TIME(PS) = 0.865 TEMP(K) = 250.18 PRESS = 0.0 Etot = -2927.7609 EKtot = 922.4759 EPtot = -3850.2369 BOND = 686.0034 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.7019 EELEC = -5334.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.3980 ------------------------------------------------------------------------------ NSTEP = 866 TIME(PS) = 0.866 TEMP(K) = 251.04 PRESS = 0.0 Etot = -2926.5163 EKtot = 925.6442 EPtot = -3852.1605 BOND = 687.8841 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 852.6085 EELEC = -5338.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3763 ------------------------------------------------------------------------------ NSTEP = 867 TIME(PS) = 0.867 TEMP(K) = 252.56 PRESS = 0.0 Etot = -2928.3895 EKtot = 931.2450 EPtot = -3859.6345 BOND = 680.7435 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.2811 EELEC = -5338.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3846 ------------------------------------------------------------------------------ NSTEP = 868 TIME(PS) = 0.868 TEMP(K) = 248.82 PRESS = 0.0 Etot = -2922.5098 EKtot = 917.4522 EPtot = -3839.9620 BOND = 694.1160 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.7931 EELEC = -5331.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7512 ------------------------------------------------------------------------------ NSTEP = 869 TIME(PS) = 0.869 TEMP(K) = 252.00 PRESS = 0.0 Etot = -2925.7065 EKtot = 929.1980 EPtot = -3854.9045 BOND = 666.8128 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 848.4203 EELEC = -5317.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.4371 ------------------------------------------------------------------------------ NSTEP = 870 TIME(PS) = 0.870 TEMP(K) = 253.39 PRESS = 0.0 Etot = -2925.7802 EKtot = 934.2927 EPtot = -3860.0729 BOND = 645.9588 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.1578 EELEC = -5301.5953 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.5942 ------------------------------------------------------------------------------ NSTEP = 871 TIME(PS) = 0.871 TEMP(K) = 250.43 PRESS = 0.0 Etot = -2924.5600 EKtot = 923.3892 EPtot = -3847.9492 BOND = 641.9979 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.0962 EELEC = -5286.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -49.8687 ------------------------------------------------------------------------------ NSTEP = 872 TIME(PS) = 0.872 TEMP(K) = 248.01 PRESS = 0.0 Etot = -2929.3503 EKtot = 914.4887 EPtot = -3843.8390 BOND = 633.7151 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 845.1429 EELEC = -5273.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -48.7824 ------------------------------------------------------------------------------ NSTEP = 873 TIME(PS) = 0.873 TEMP(K) = 242.01 PRESS = 0.0 Etot = -2927.0883 EKtot = 892.3528 EPtot = -3819.4411 BOND = 650.6403 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 844.1961 EELEC = -5264.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -49.4360 ------------------------------------------------------------------------------ NSTEP = 874 TIME(PS) = 0.874 TEMP(K) = 243.93 PRESS = 0.0 Etot = -2928.0136 EKtot = 899.4111 EPtot = -3827.4247 BOND = 637.9193 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 843.3641 EELEC = -5258.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.3135 ------------------------------------------------------------------------------ NSTEP = 875 TIME(PS) = 0.875 TEMP(K) = 249.58 PRESS = 0.0 Etot = -2930.4002 EKtot = 920.2601 EPtot = -3850.6603 BOND = 614.1013 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 842.3802 EELEC = -5256.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.5852 ------------------------------------------------------------------------------ NB-update: NPAIRS = 663642 HBPAIR = 288408 NSTEP = 876 TIME(PS) = 0.876 TEMP(K) = 248.09 PRESS = 0.0 Etot = -2925.2926 EKtot = 914.7724 EPtot = -3840.0649 BOND = 631.1856 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 841.2877 EELEC = -5261.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.0256 ------------------------------------------------------------------------------ NSTEP = 877 TIME(PS) = 0.877 TEMP(K) = 250.16 PRESS = 0.0 Etot = -2930.4495 EKtot = 922.4062 EPtot = -3852.8558 BOND = 630.3520 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 840.1661 EELEC = -5271.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.1833 ------------------------------------------------------------------------------ NSTEP = 878 TIME(PS) = 0.878 TEMP(K) = 250.40 PRESS = 0.0 Etot = -2930.9702 EKtot = 923.2823 EPtot = -3854.2525 BOND = 642.7695 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 839.2714 EELEC = -5282.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7566 ------------------------------------------------------------------------------ NSTEP = 879 TIME(PS) = 0.879 TEMP(K) = 249.75 PRESS = 0.0 Etot = -2927.4697 EKtot = 920.8897 EPtot = -3848.3594 BOND = 659.7633 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 838.6632 EELEC = -5291.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8677 ------------------------------------------------------------------------------ NSTEP = 880 TIME(PS) = 0.880 TEMP(K) = 252.87 PRESS = 0.0 Etot = -2930.7543 EKtot = 932.3878 EPtot = -3863.1421 BOND = 650.8481 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 838.5972 EELEC = -5297.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6420 ------------------------------------------------------------------------------ NSTEP = 881 TIME(PS) = 0.881 TEMP(K) = 248.17 PRESS = 0.0 Etot = -2925.2751 EKtot = 915.0437 EPtot = -3840.3188 BOND = 678.2287 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 838.7935 EELEC = -5304.1931 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1479 ------------------------------------------------------------------------------ NSTEP = 882 TIME(PS) = 0.882 TEMP(K) = 248.18 PRESS = 0.0 Etot = -2926.5663 EKtot = 915.1132 EPtot = -3841.6794 BOND = 683.6892 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 839.2553 EELEC = -5312.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9779 ------------------------------------------------------------------------------ NSTEP = 883 TIME(PS) = 0.883 TEMP(K) = 253.66 PRESS = 0.0 Etot = -2930.4059 EKtot = 935.3104 EPtot = -3865.7163 BOND = 665.7643 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 839.8798 EELEC = -5319.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.9468 ------------------------------------------------------------------------------ NSTEP = 884 TIME(PS) = 0.884 TEMP(K) = 255.07 PRESS = 0.0 Etot = -2927.8761 EKtot = 940.5020 EPtot = -3868.3781 BOND = 662.9403 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 840.4427 EELEC = -5320.1306 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6305 ------------------------------------------------------------------------------ NSTEP = 885 TIME(PS) = 0.885 TEMP(K) = 257.38 PRESS = 0.0 Etot = -2930.1019 EKtot = 949.0323 EPtot = -3879.1343 BOND = 645.3734 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 841.1807 EELEC = -5315.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.5290 ------------------------------------------------------------------------------ NSTEP = 886 TIME(PS) = 0.886 TEMP(K) = 254.29 PRESS = 0.0 Etot = -2927.7614 EKtot = 937.6442 EPtot = -3865.4056 BOND = 651.4944 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 842.0553 EELEC = -5309.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -49.8691 ------------------------------------------------------------------------------ NSTEP = 887 TIME(PS) = 0.887 TEMP(K) = 250.71 PRESS = 0.0 Etot = -2926.4479 EKtot = 924.4091 EPtot = -3850.8570 BOND = 662.6706 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 843.1189 EELEC = -5306.2311 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.4154 ------------------------------------------------------------------------------ NSTEP = 888 TIME(PS) = 0.888 TEMP(K) = 252.94 PRESS = 0.0 Etot = -2931.4410 EKtot = 932.6547 EPtot = -3864.0957 BOND = 648.9997 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 844.4198 EELEC = -5305.8816 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.6334 ------------------------------------------------------------------------------ NSTEP = 889 TIME(PS) = 0.889 TEMP(K) = 250.84 PRESS = 0.0 Etot = -2927.8224 EKtot = 924.8927 EPtot = -3852.7151 BOND = 657.9399 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 846.0229 EELEC = -5304.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.3484 ------------------------------------------------------------------------------ NSTEP = 890 TIME(PS) = 0.890 TEMP(K) = 250.11 PRESS = 0.0 Etot = -2927.0549 EKtot = 922.1959 EPtot = -3849.2508 BOND = 654.4158 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 847.7467 EELEC = -5299.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.8131 ------------------------------------------------------------------------------ NSTEP = 891 TIME(PS) = 0.891 TEMP(K) = 251.89 PRESS = 0.0 Etot = -2929.9529 EKtot = 928.7953 EPtot = -3858.7482 BOND = 638.1808 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 849.6301 EELEC = -5295.7077 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -50.8514 ------------------------------------------------------------------------------ NSTEP = 892 TIME(PS) = 0.892 TEMP(K) = 252.03 PRESS = 0.0 Etot = -2927.2340 EKtot = 929.3014 EPtot = -3856.5354 BOND = 639.9440 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 851.5097 EELEC = -5296.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.0781 ------------------------------------------------------------------------------ NSTEP = 893 TIME(PS) = 0.893 TEMP(K) = 254.97 PRESS = 0.0 Etot = -2930.2517 EKtot = 940.1329 EPtot = -3870.3846 BOND = 630.8423 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 853.3205 EELEC = -5302.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.2113 ------------------------------------------------------------------------------ NSTEP = 894 TIME(PS) = 0.894 TEMP(K) = 249.94 PRESS = 0.0 Etot = -2926.3767 EKtot = 921.5915 EPtot = -3847.9682 BOND = 657.6482 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 854.9144 EELEC = -5308.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5219 ------------------------------------------------------------------------------ NSTEP = 895 TIME(PS) = 0.895 TEMP(K) = 243.29 PRESS = 0.0 Etot = -2922.8097 EKtot = 897.0718 EPtot = -3819.8816 BOND = 685.8003 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.3640 EELEC = -5310.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.8722 ------------------------------------------------------------------------------ NSTEP = 896 TIME(PS) = 0.896 TEMP(K) = 244.87 PRESS = 0.0 Etot = -2927.7315 EKtot = 902.9032 EPtot = -3830.6347 BOND = 671.5838 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.9781 EELEC = -5308.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.5750 ------------------------------------------------------------------------------ NSTEP = 897 TIME(PS) = 0.897 TEMP(K) = 244.53 PRESS = 0.0 Etot = -2923.4077 EKtot = 901.6313 EPtot = -3825.0390 BOND = 674.7892 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 859.8031 EELEC = -5307.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5003 ------------------------------------------------------------------------------ NSTEP = 898 TIME(PS) = 0.898 TEMP(K) = 247.35 PRESS = 0.0 Etot = -2924.6713 EKtot = 912.0549 EPtot = -3836.7262 BOND = 664.4194 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.7177 EELEC = -5308.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3679 ------------------------------------------------------------------------------ NSTEP = 899 TIME(PS) = 0.899 TEMP(K) = 248.89 PRESS = 0.0 Etot = -2925.5984 EKtot = 917.7184 EPtot = -3843.3168 BOND = 659.4062 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.3776 EELEC = -5310.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.5011 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 248.64 PRESS = 0.0 Etot = -2921.6229 EKtot = 916.7952 EPtot = -3838.4181 BOND = 662.2672 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.5756 EELEC = -5310.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.9083 ------------------------------------------------------------------------------ NB-update: NPAIRS = 663777 HBPAIR = 288468 NSTEP = 901 TIME(PS) = 0.901 TEMP(K) = 254.86 PRESS = 0.0 Etot = -2926.5655 EKtot = 939.7463 EPtot = -3866.3118 BOND = 632.2353 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.2948 EELEC = -5309.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9466 ------------------------------------------------------------------------------ NSTEP = 902 TIME(PS) = 0.902 TEMP(K) = 254.43 PRESS = 0.0 Etot = -2923.5774 EKtot = 938.1256 EPtot = -3861.7030 BOND = 640.3049 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.6539 EELEC = -5313.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6173 ------------------------------------------------------------------------------ NSTEP = 903 TIME(PS) = 0.903 TEMP(K) = 249.20 PRESS = 0.0 Etot = -2920.0189 EKtot = 918.8496 EPtot = -3838.8685 BOND = 671.6547 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.7211 EELEC = -5320.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9786 ------------------------------------------------------------------------------ NSTEP = 904 TIME(PS) = 0.904 TEMP(K) = 249.08 PRESS = 0.0 Etot = -2922.9098 EKtot = 918.4019 EPtot = -3841.3117 BOND = 675.4921 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.6003 EELEC = -5326.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0991 ------------------------------------------------------------------------------ NSTEP = 905 TIME(PS) = 0.905 TEMP(K) = 250.84 PRESS = 0.0 Etot = -2920.2162 EKtot = 924.9138 EPtot = -3845.1301 BOND = 672.8959 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.3616 EELEC = -5328.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.0725 ------------------------------------------------------------------------------ NSTEP = 906 TIME(PS) = 0.906 TEMP(K) = 256.85 PRESS = 0.0 Etot = -2922.2792 EKtot = 947.0803 EPtot = -3869.3595 BOND = 647.8484 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.0904 EELEC = -5328.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0362 ------------------------------------------------------------------------------ NSTEP = 907 TIME(PS) = 0.907 TEMP(K) = 258.42 PRESS = 0.0 Etot = -2922.1135 EKtot = 952.8389 EPtot = -3874.9524 BOND = 643.0621 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.9562 EELEC = -5328.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.0795 ------------------------------------------------------------------------------ NSTEP = 908 TIME(PS) = 0.908 TEMP(K) = 255.08 PRESS = 0.0 Etot = -2920.1070 EKtot = 940.5313 EPtot = -3860.6383 BOND = 661.3057 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.9059 EELEC = -5331.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2149 ------------------------------------------------------------------------------ NSTEP = 909 TIME(PS) = 0.909 TEMP(K) = 256.70 PRESS = 0.0 Etot = -2925.1779 EKtot = 946.5113 EPtot = -3871.6892 BOND = 653.8189 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.6466 EELEC = -5334.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.9805 ------------------------------------------------------------------------------ NSTEP = 910 TIME(PS) = 0.910 TEMP(K) = 254.78 PRESS = 0.0 Etot = -2923.9370 EKtot = 939.4480 EPtot = -3863.3850 BOND = 661.7018 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.9461 EELEC = -5333.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2537 ------------------------------------------------------------------------------ NSTEP = 911 TIME(PS) = 0.911 TEMP(K) = 251.69 PRESS = 0.0 Etot = -2923.2549 EKtot = 928.0263 EPtot = -3851.2812 BOND = 672.2101 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.8181 EELEC = -5331.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5259 ------------------------------------------------------------------------------ NSTEP = 912 TIME(PS) = 0.912 TEMP(K) = 249.70 PRESS = 0.0 Etot = -2924.2755 EKtot = 920.6954 EPtot = -3844.9710 BOND = 680.5405 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.4721 EELEC = -5331.5699 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4137 ------------------------------------------------------------------------------ NSTEP = 913 TIME(PS) = 0.913 TEMP(K) = 247.51 PRESS = 0.0 Etot = -2919.3003 EKtot = 912.6347 EPtot = -3831.9350 BOND = 696.5036 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.1286 EELEC = -5331.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6539 ------------------------------------------------------------------------------ NSTEP = 914 TIME(PS) = 0.914 TEMP(K) = 255.31 PRESS = 0.0 Etot = -2922.8801 EKtot = 941.4050 EPtot = -3864.2851 BOND = 663.0008 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.8511 EELEC = -5329.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5422 ------------------------------------------------------------------------------ NSTEP = 915 TIME(PS) = 0.915 TEMP(K) = 257.88 PRESS = 0.0 Etot = -2925.0238 EKtot = 950.8611 EPtot = -3875.8849 BOND = 644.1520 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.7758 EELEC = -5322.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.2016 ------------------------------------------------------------------------------ NSTEP = 916 TIME(PS) = 0.916 TEMP(K) = 252.00 PRESS = 0.0 Etot = -2925.3718 EKtot = 929.1858 EPtot = -3854.5576 BOND = 656.8305 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.9185 EELEC = -5314.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7430 ------------------------------------------------------------------------------ NSTEP = 917 TIME(PS) = 0.917 TEMP(K) = 250.07 PRESS = 0.0 Etot = -2929.7593 EKtot = 922.0772 EPtot = -3851.8365 BOND = 653.3531 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.3052 EELEC = -5308.4544 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.0404 ------------------------------------------------------------------------------ NSTEP = 918 TIME(PS) = 0.918 TEMP(K) = 247.98 PRESS = 0.0 Etot = -2926.5615 EKtot = 914.3726 EPtot = -3840.9341 BOND = 663.0342 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.8757 EELEC = -5306.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1923 ------------------------------------------------------------------------------ NSTEP = 919 TIME(PS) = 0.919 TEMP(K) = 249.80 PRESS = 0.0 Etot = -2926.6221 EKtot = 921.0565 EPtot = -3847.6786 BOND = 658.2965 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.5375 EELEC = -5308.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.3180 ------------------------------------------------------------------------------ NSTEP = 920 TIME(PS) = 0.920 TEMP(K) = 250.87 PRESS = 0.0 Etot = -2928.6310 EKtot = 925.0140 EPtot = -3853.6449 BOND = 653.3855 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.2350 EELEC = -5309.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.3687 ------------------------------------------------------------------------------ NSTEP = 921 TIME(PS) = 0.921 TEMP(K) = 247.12 PRESS = 0.0 Etot = -2922.3698 EKtot = 911.1787 EPtot = -3833.5485 BOND = 674.1463 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.0700 EELEC = -5311.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.2920 ------------------------------------------------------------------------------ NSTEP = 922 TIME(PS) = 0.922 TEMP(K) = 252.51 PRESS = 0.0 Etot = -2925.7919 EKtot = 931.0642 EPtot = -3856.8561 BOND = 653.3393 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.0816 EELEC = -5313.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -51.8870 ------------------------------------------------------------------------------ NSTEP = 923 TIME(PS) = 0.923 TEMP(K) = 256.93 PRESS = 0.0 Etot = -2926.0580 EKtot = 947.3480 EPtot = -3873.4060 BOND = 642.1493 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.4049 EELEC = -5317.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.2039 ------------------------------------------------------------------------------ NSTEP = 924 TIME(PS) = 0.924 TEMP(K) = 256.30 PRESS = 0.0 Etot = -2921.3734 EKtot = 945.0310 EPtot = -3866.4044 BOND = 654.2936 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 855.9203 EELEC = -5323.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.5282 ------------------------------------------------------------------------------ NSTEP = 925 TIME(PS) = 0.925 TEMP(K) = 254.98 PRESS = 0.0 Etot = -2923.0539 EKtot = 940.1736 EPtot = -3863.2275 BOND = 659.8297 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 856.5995 EELEC = -5326.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.9471 ------------------------------------------------------------------------------ NB-update: NPAIRS = 664587 HBPAIR = 288828 NSTEP = 926 TIME(PS) = 0.926 TEMP(K) = 248.82 PRESS = 0.0 Etot = -2917.2225 EKtot = 917.4394 EPtot = -3834.6618 BOND = 688.7239 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.2482 EELEC = -5327.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.6561 ------------------------------------------------------------------------------ NSTEP = 927 TIME(PS) = 0.927 TEMP(K) = 250.62 PRESS = 0.0 Etot = -2920.3552 EKtot = 924.0949 EPtot = -3844.4502 BOND = 678.0180 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.7552 EELEC = -5327.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.1734 ------------------------------------------------------------------------------ NSTEP = 928 TIME(PS) = 0.928 TEMP(K) = 254.04 PRESS = 0.0 Etot = -2925.2679 EKtot = 936.6908 EPtot = -3861.9587 BOND = 661.9325 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.9784 EELEC = -5327.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.1987 ------------------------------------------------------------------------------ NSTEP = 929 TIME(PS) = 0.929 TEMP(K) = 250.74 PRESS = 0.0 Etot = -2921.5597 EKtot = 924.5332 EPtot = -3846.0929 BOND = 678.5206 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.0380 EELEC = -5327.8261 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8254 ------------------------------------------------------------------------------ NSTEP = 930 TIME(PS) = 0.930 TEMP(K) = 251.74 PRESS = 0.0 Etot = -2926.5515 EKtot = 928.2250 EPtot = -3854.7764 BOND = 665.5374 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 857.9779 EELEC = -5323.7083 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5834 ------------------------------------------------------------------------------ NSTEP = 931 TIME(PS) = 0.931 TEMP(K) = 250.64 PRESS = 0.0 Etot = -2925.2848 EKtot = 924.1570 EPtot = -3849.4418 BOND = 660.8524 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.0203 EELEC = -5314.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.2349 ------------------------------------------------------------------------------ NSTEP = 932 TIME(PS) = 0.932 TEMP(K) = 250.40 PRESS = 0.0 Etot = -2924.0167 EKtot = 923.2820 EPtot = -3847.2987 BOND = 651.0504 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.2406 EELEC = -5302.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.4841 ------------------------------------------------------------------------------ NSTEP = 933 TIME(PS) = 0.933 TEMP(K) = 249.96 PRESS = 0.0 Etot = -2928.3874 EKtot = 921.6747 EPtot = -3850.0622 BOND = 639.1401 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 858.5926 EELEC = -5293.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6173 ------------------------------------------------------------------------------ NSTEP = 934 TIME(PS) = 0.934 TEMP(K) = 241.86 PRESS = 0.0 Etot = -2921.4762 EKtot = 891.7978 EPtot = -3813.2740 BOND = 669.4452 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 859.0578 EELEC = -5287.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.8226 ------------------------------------------------------------------------------ NSTEP = 935 TIME(PS) = 0.935 TEMP(K) = 242.70 PRESS = 0.0 Etot = -2921.7786 EKtot = 894.8907 EPtot = -3816.6692 BOND = 661.1412 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 859.6130 EELEC = -5284.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5294 ------------------------------------------------------------------------------ NSTEP = 936 TIME(PS) = 0.936 TEMP(K) = 248.53 PRESS = 0.0 Etot = -2925.6549 EKtot = 916.3889 EPtot = -3842.0439 BOND = 631.1476 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 860.2211 EELEC = -5281.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.0263 ------------------------------------------------------------------------------ NSTEP = 937 TIME(PS) = 0.937 TEMP(K) = 248.69 PRESS = 0.0 Etot = -2922.8733 EKtot = 916.9942 EPtot = -3839.8675 BOND = 630.2730 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.0228 EELEC = -5278.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.5375 ------------------------------------------------------------------------------ NSTEP = 938 TIME(PS) = 0.938 TEMP(K) = 249.73 PRESS = 0.0 Etot = -2928.5143 EKtot = 920.8146 EPtot = -3849.3289 BOND = 623.1408 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 861.7355 EELEC = -5280.7654 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.4399 ------------------------------------------------------------------------------ NSTEP = 939 TIME(PS) = 0.939 TEMP(K) = 245.67 PRESS = 0.0 Etot = -2925.9834 EKtot = 905.8281 EPtot = -3831.8115 BOND = 648.6259 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.1666 EELEC = -5288.9199 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.6841 ------------------------------------------------------------------------------ NSTEP = 940 TIME(PS) = 0.940 TEMP(K) = 245.44 PRESS = 0.0 Etot = -2924.7589 EKtot = 905.0078 EPtot = -3829.7667 BOND = 660.7735 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.3999 EELEC = -5299.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.6641 ------------------------------------------------------------------------------ NSTEP = 941 TIME(PS) = 0.941 TEMP(K) = 248.90 PRESS = 0.0 Etot = -2929.3520 EKtot = 917.7530 EPtot = -3847.1050 BOND = 653.7276 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.5467 EELEC = -5308.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.6245 ------------------------------------------------------------------------------ NSTEP = 942 TIME(PS) = 0.942 TEMP(K) = 244.84 PRESS = 0.0 Etot = -2924.7515 EKtot = 902.7693 EPtot = -3827.5209 BOND = 681.1272 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 862.7873 EELEC = -5315.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4005 ------------------------------------------------------------------------------ NSTEP = 943 TIME(PS) = 0.943 TEMP(K) = 246.16 PRESS = 0.0 Etot = -2927.0818 EKtot = 907.6363 EPtot = -3834.7180 BOND = 679.5521 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.1379 EELEC = -5320.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2120 ------------------------------------------------------------------------------ NSTEP = 944 TIME(PS) = 0.944 TEMP(K) = 249.96 PRESS = 0.0 Etot = -2927.7906 EKtot = 921.6746 EPtot = -3849.4652 BOND = 669.8480 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.4038 EELEC = -5326.0594 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.6577 ------------------------------------------------------------------------------ NSTEP = 945 TIME(PS) = 0.945 TEMP(K) = 252.79 PRESS = 0.0 Etot = -2924.5084 EKtot = 932.1095 EPtot = -3856.6179 BOND = 668.4405 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.5908 EELEC = -5332.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7854 ------------------------------------------------------------------------------ NSTEP = 946 TIME(PS) = 0.946 TEMP(K) = 257.00 PRESS = 0.0 Etot = -2927.9359 EKtot = 947.6305 EPtot = -3875.5665 BOND = 651.6422 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 863.8399 EELEC = -5335.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6188 ------------------------------------------------------------------------------ NSTEP = 947 TIME(PS) = 0.947 TEMP(K) = 250.86 PRESS = 0.0 Etot = -2921.5124 EKtot = 924.9833 EPtot = -3846.4957 BOND = 676.8330 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.3005 EELEC = -5331.5581 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0711 ------------------------------------------------------------------------------ NSTEP = 948 TIME(PS) = 0.948 TEMP(K) = 247.90 PRESS = 0.0 Etot = -2920.0114 EKtot = 914.0592 EPtot = -3834.0706 BOND = 681.4572 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.7576 EELEC = -5324.1433 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.1420 ------------------------------------------------------------------------------ NSTEP = 949 TIME(PS) = 0.949 TEMP(K) = 251.36 PRESS = 0.0 Etot = -2923.8098 EKtot = 926.8369 EPtot = -3850.6467 BOND = 657.4167 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 864.9724 EELEC = -5318.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.8019 ------------------------------------------------------------------------------ NSTEP = 950 TIME(PS) = 0.950 TEMP(K) = 249.48 PRESS = 0.0 Etot = -2919.5458 EKtot = 919.8926 EPtot = -3839.4383 BOND = 664.8480 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.0954 EELEC = -5316.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.7882 ------------------------------------------------------------------------------ NB-update: NPAIRS = 664218 HBPAIR = 288664 NSTEP = 951 TIME(PS) = 0.951 TEMP(K) = 250.32 PRESS = 0.0 Etot = -2921.8017 EKtot = 922.9777 EPtot = -3844.7794 BOND = 656.3909 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.1789 EELEC = -5313.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -52.4259 ------------------------------------------------------------------------------ NSTEP = 952 TIME(PS) = 0.952 TEMP(K) = 249.72 PRESS = 0.0 Etot = -2921.7090 EKtot = 920.7583 EPtot = -3842.4673 BOND = 653.5697 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.6488 EELEC = -5308.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.5910 ------------------------------------------------------------------------------ NSTEP = 953 TIME(PS) = 0.953 TEMP(K) = 248.98 PRESS = 0.0 Etot = -2920.6176 EKtot = 918.0333 EPtot = -3838.6509 BOND = 650.6954 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 866.3277 EELEC = -5301.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.1379 ------------------------------------------------------------------------------ NSTEP = 954 TIME(PS) = 0.954 TEMP(K) = 253.75 PRESS = 0.0 Etot = -2927.8157 EKtot = 935.6298 EPtot = -3863.4455 BOND = 622.8864 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.1404 EELEC = -5299.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.7225 ------------------------------------------------------------------------------ NSTEP = 955 TIME(PS) = 0.955 TEMP(K) = 249.74 PRESS = 0.0 Etot = -2922.3371 EKtot = 920.8583 EPtot = -3843.1954 BOND = 647.6700 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.8322 EELEC = -5304.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -53.9494 ------------------------------------------------------------------------------ NSTEP = 956 TIME(PS) = 0.956 TEMP(K) = 246.36 PRESS = 0.0 Etot = -2919.9677 EKtot = 908.3834 EPtot = -3828.3510 BOND = 671.6472 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.3354 EELEC = -5312.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.6117 ------------------------------------------------------------------------------ NSTEP = 957 TIME(PS) = 0.957 TEMP(K) = 247.46 PRESS = 0.0 Etot = -2922.1331 EKtot = 912.4603 EPtot = -3834.5934 BOND = 672.9799 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.7067 EELEC = -5318.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2747 ------------------------------------------------------------------------------ NSTEP = 958 TIME(PS) = 0.958 TEMP(K) = 247.01 PRESS = 0.0 Etot = -2915.8905 EKtot = 910.7676 EPtot = -3826.6582 BOND = 684.5879 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.1546 EELEC = -5320.0490 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.3517 ------------------------------------------------------------------------------ NSTEP = 959 TIME(PS) = 0.959 TEMP(K) = 252.98 PRESS = 0.0 Etot = -2919.1952 EKtot = 932.7794 EPtot = -3851.9746 BOND = 660.8605 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.5710 EELEC = -5321.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -60.4617 ------------------------------------------------------------------------------ NSTEP = 960 TIME(PS) = 0.960 TEMP(K) = 252.36 PRESS = 0.0 Etot = -2915.8486 EKtot = 930.5050 EPtot = -3846.3536 BOND = 669.1801 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.9433 EELEC = -5326.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2911 ------------------------------------------------------------------------------ NSTEP = 961 TIME(PS) = 0.961 TEMP(K) = 249.56 PRESS = 0.0 Etot = -2911.6830 EKtot = 920.1805 EPtot = -3831.8636 BOND = 687.8598 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.2851 EELEC = -5331.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.8829 ------------------------------------------------------------------------------ NSTEP = 962 TIME(PS) = 0.962 TEMP(K) = 254.61 PRESS = 0.0 Etot = -2919.0906 EKtot = 938.8207 EPtot = -3857.9113 BOND = 661.5370 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.8298 EELEC = -5330.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.2835 ------------------------------------------------------------------------------ NSTEP = 963 TIME(PS) = 0.963 TEMP(K) = 252.46 PRESS = 0.0 Etot = -2913.0424 EKtot = 930.8745 EPtot = -3843.9168 BOND = 668.0006 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.5754 EELEC = -5324.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6178 ------------------------------------------------------------------------------ NSTEP = 964 TIME(PS) = 0.964 TEMP(K) = 250.71 PRESS = 0.0 Etot = -2911.4983 EKtot = 924.4272 EPtot = -3835.9255 BOND = 667.0034 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.1621 EELEC = -5318.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.4773 ------------------------------------------------------------------------------ NSTEP = 965 TIME(PS) = 0.965 TEMP(K) = 251.22 PRESS = 0.0 Etot = -2913.6443 EKtot = 926.3194 EPtot = -3839.9637 BOND = 659.8062 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.4201 EELEC = -5317.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.5490 ------------------------------------------------------------------------------ NSTEP = 966 TIME(PS) = 0.966 TEMP(K) = 250.49 PRESS = 0.0 Etot = -2908.0425 EKtot = 923.6100 EPtot = -3831.6525 BOND = 672.7463 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.3099 EELEC = -5322.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -54.3055 ------------------------------------------------------------------------------ NSTEP = 967 TIME(PS) = 0.967 TEMP(K) = 257.84 PRESS = 0.0 Etot = -2914.7522 EKtot = 950.7291 EPtot = -3865.4813 BOND = 645.3845 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.1228 EELEC = -5327.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4613 ------------------------------------------------------------------------------ NSTEP = 968 TIME(PS) = 0.968 TEMP(K) = 259.10 PRESS = 0.0 Etot = -2914.1332 EKtot = 955.3528 EPtot = -3869.4860 BOND = 643.2512 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.2283 EELEC = -5328.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.5586 ------------------------------------------------------------------------------ NSTEP = 969 TIME(PS) = 0.969 TEMP(K) = 255.75 PRESS = 0.0 Etot = -2908.0986 EKtot = 943.0092 EPtot = -3851.1078 BOND = 661.0571 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.6008 EELEC = -5328.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.2717 ------------------------------------------------------------------------------ NSTEP = 970 TIME(PS) = 0.970 TEMP(K) = 258.23 PRESS = 0.0 Etot = -2911.9800 EKtot = 952.1584 EPtot = -3864.1384 BOND = 651.1621 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.1314 EELEC = -5332.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.4347 ------------------------------------------------------------------------------ NSTEP = 971 TIME(PS) = 0.971 TEMP(K) = 256.64 PRESS = 0.0 Etot = -2907.8569 EKtot = 946.2914 EPtot = -3854.1482 BOND = 670.4882 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.6502 EELEC = -5342.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.0199 ------------------------------------------------------------------------------ NSTEP = 972 TIME(PS) = 0.972 TEMP(K) = 258.11 PRESS = 0.0 Etot = -2909.4854 EKtot = 951.6986 EPtot = -3861.1840 BOND = 674.5064 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.1475 EELEC = -5352.1839 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6541 ------------------------------------------------------------------------------ NSTEP = 973 TIME(PS) = 0.973 TEMP(K) = 259.70 PRESS = 0.0 Etot = -2911.6710 EKtot = 957.5788 EPtot = -3869.2499 BOND = 671.9570 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.7037 EELEC = -5357.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.6356 ------------------------------------------------------------------------------ NSTEP = 974 TIME(PS) = 0.974 TEMP(K) = 256.54 PRESS = 0.0 Etot = -2904.7621 EKtot = 945.9048 EPtot = -3850.6669 BOND = 690.6128 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.2891 EELEC = -5358.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.5335 ------------------------------------------------------------------------------ NSTEP = 975 TIME(PS) = 0.975 TEMP(K) = 261.49 PRESS = 0.0 Etot = -2910.4587 EKtot = 964.1770 EPtot = -3874.6357 BOND = 664.8207 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.7866 EELEC = -5357.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.0201 ------------------------------------------------------------------------------ NB-update: NPAIRS = 664749 HBPAIR = 288900 NSTEP = 976 TIME(PS) = 0.976 TEMP(K) = 261.84 PRESS = 0.0 Etot = -2910.5598 EKtot = 965.4603 EPtot = -3876.0201 BOND = 663.3341 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.0622 EELEC = -5357.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.2199 ------------------------------------------------------------------------------ NSTEP = 977 TIME(PS) = 0.977 TEMP(K) = 259.32 PRESS = 0.0 Etot = -2907.8550 EKtot = 956.1619 EPtot = -3864.0169 BOND = 675.0732 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 876.1200 EELEC = -5356.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.1251 ------------------------------------------------------------------------------ NSTEP = 978 TIME(PS) = 0.978 TEMP(K) = 259.61 PRESS = 0.0 Etot = -2910.9847 EKtot = 957.2456 EPtot = -3868.2303 BOND = 666.8507 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.9730 EELEC = -5351.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -59.4896 ------------------------------------------------------------------------------ NSTEP = 979 TIME(PS) = 0.979 TEMP(K) = 255.66 PRESS = 0.0 Etot = -2904.7926 EKtot = 942.6807 EPtot = -3847.4733 BOND = 677.6517 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.6704 EELEC = -5342.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4533 ------------------------------------------------------------------------------ NSTEP = 980 TIME(PS) = 0.980 TEMP(K) = 259.11 PRESS = 0.0 Etot = -2907.1157 EKtot = 955.4025 EPtot = -3862.5182 BOND = 650.1793 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 875.2463 EELEC = -5330.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1860 ------------------------------------------------------------------------------ NSTEP = 981 TIME(PS) = 0.981 TEMP(K) = 261.11 PRESS = 0.0 Etot = -2910.5241 EKtot = 962.7810 EPtot = -3873.3051 BOND = 632.4663 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 874.5625 EELEC = -5323.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.2494 ------------------------------------------------------------------------------ NSTEP = 982 TIME(PS) = 0.982 TEMP(K) = 256.39 PRESS = 0.0 Etot = -2906.7744 EKtot = 945.3868 EPtot = -3852.1612 BOND = 653.8767 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 873.5485 EELEC = -5321.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9923 ------------------------------------------------------------------------------ NSTEP = 983 TIME(PS) = 0.983 TEMP(K) = 257.97 PRESS = 0.0 Etot = -2912.1705 EKtot = 951.1986 EPtot = -3863.3691 BOND = 646.5182 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 872.4809 EELEC = -5323.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.3731 ------------------------------------------------------------------------------ NSTEP = 984 TIME(PS) = 0.984 TEMP(K) = 256.95 PRESS = 0.0 Etot = -2909.2178 EKtot = 947.4219 EPtot = -3856.6396 BOND = 655.3791 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 871.5133 EELEC = -5325.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1176 ------------------------------------------------------------------------------ NSTEP = 985 TIME(PS) = 0.985 TEMP(K) = 256.42 PRESS = 0.0 Etot = -2908.6965 EKtot = 945.4703 EPtot = -3854.1669 BOND = 658.5396 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.6832 EELEC = -5325.7091 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.6805 ------------------------------------------------------------------------------ NSTEP = 986 TIME(PS) = 0.986 TEMP(K) = 257.75 PRESS = 0.0 Etot = -2914.2534 EKtot = 950.3990 EPtot = -3864.6524 BOND = 651.0715 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 870.0730 EELEC = -5328.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7746 ------------------------------------------------------------------------------ NSTEP = 987 TIME(PS) = 0.987 TEMP(K) = 253.93 PRESS = 0.0 Etot = -2908.3634 EKtot = 936.3001 EPtot = -3844.6635 BOND = 679.4821 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 869.5156 EELEC = -5335.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4045 ------------------------------------------------------------------------------ NSTEP = 988 TIME(PS) = 0.988 TEMP(K) = 257.84 PRESS = 0.0 Etot = -2912.7743 EKtot = 950.7224 EPtot = -3863.4967 BOND = 671.3022 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.9941 EELEC = -5345.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.4578 ------------------------------------------------------------------------------ NSTEP = 989 TIME(PS) = 0.989 TEMP(K) = 260.79 PRESS = 0.0 Etot = -2913.9660 EKtot = 961.5769 EPtot = -3875.5429 BOND = 665.5010 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.6560 EELEC = -5352.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.5618 ------------------------------------------------------------------------------ NSTEP = 990 TIME(PS) = 0.990 TEMP(K) = 259.26 PRESS = 0.0 Etot = -2909.4586 EKtot = 955.9567 EPtot = -3865.4153 BOND = 676.0474 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.4421 EELEC = -5352.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -56.9512 ------------------------------------------------------------------------------ NSTEP = 991 TIME(PS) = 0.991 TEMP(K) = 262.03 PRESS = 0.0 Etot = -2915.8293 EKtot = 966.1724 EPtot = -3882.0016 BOND = 658.4635 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 868.2496 EELEC = -5351.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.1172 ------------------------------------------------------------------------------ NSTEP = 992 TIME(PS) = 0.992 TEMP(K) = 259.44 PRESS = 0.0 Etot = -2911.4487 EKtot = 956.6232 EPtot = -3868.0719 BOND = 673.5863 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.9501 EELEC = -5352.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3598 ------------------------------------------------------------------------------ NSTEP = 993 TIME(PS) = 0.993 TEMP(K) = 261.00 PRESS = 0.0 Etot = -2910.5568 EKtot = 962.3802 EPtot = -3872.9370 BOND = 671.6845 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.5540 EELEC = -5354.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4322 ------------------------------------------------------------------------------ NSTEP = 994 TIME(PS) = 0.994 TEMP(K) = 265.98 PRESS = 0.0 Etot = -2916.5334 EKtot = 980.7468 EPtot = -3897.2802 BOND = 649.1947 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 867.2661 EELEC = -5356.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.7013 ------------------------------------------------------------------------------ NSTEP = 995 TIME(PS) = 0.995 TEMP(K) = 262.43 PRESS = 0.0 Etot = -2910.3262 EKtot = 967.6451 EPtot = -3877.9713 BOND = 668.0460 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 866.9877 EELEC = -5355.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.8695 ------------------------------------------------------------------------------ NSTEP = 996 TIME(PS) = 0.996 TEMP(K) = 265.28 PRESS = 0.0 Etot = -2912.4680 EKtot = 978.1630 EPtot = -3890.6310 BOND = 654.3655 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 866.7040 EELEC = -5353.7126 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9879 ------------------------------------------------------------------------------ NSTEP = 997 TIME(PS) = 0.997 TEMP(K) = 268.86 PRESS = 0.0 Etot = -2913.0848 EKtot = 991.3667 EPtot = -3904.4516 BOND = 642.0628 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 866.2748 EELEC = -5354.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -58.1567 ------------------------------------------------------------------------------ NSTEP = 998 TIME(PS) = 0.998 TEMP(K) = 267.25 PRESS = 0.0 Etot = -2906.6953 EKtot = 985.4214 EPtot = -3892.1167 BOND = 660.4531 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.9361 EELEC = -5360.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.9113 ------------------------------------------------------------------------------ NSTEP = 999 TIME(PS) = 0.999 TEMP(K) = 269.44 PRESS = 0.0 Etot = -2908.6198 EKtot = 993.4810 EPtot = -3902.1008 BOND = 657.4727 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.6947 EELEC = -5367.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.3500 ------------------------------------------------------------------------------ KE Trans = 0.3646 KE Rot = 0.3338 C.O.M. Vel = 0.009899 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 265.37 PRESS = 0.0 Etot = -2902.3866 EKtot = 978.4699 EPtot = -3880.8565 BOND = 681.8300 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 865.6129 EELEC = -5370.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -57.4066 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 222.89 PRESS = 0.0 Etot = -3129.4569 EKtot = 821.8586 EPtot = -3951.3155 BOND = 617.6789 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 915.7062 EELEC = -5428.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = -55.7069 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 27.42 PRESS = 0.0 Etot = 164.3369 EKtot = 101.1196 EPtot = 84.0245 BOND = 52.7383 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 55.1055 EELEC = 96.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 ESCF = 2.5805 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Nonbond force 36.94 (13.57% of Force) | QMMM energy 235.00 (86.33% of Force) | Bond/Angle/Dihedral 0.18 ( 0.06% of Force) | Other 0.11 ( 0.04% of Force) | Force time 272.22 (92.67% of Runmd) | Verlet update time 21.52 ( 7.33% of Runmd) | Other 0.02 ( 0.01% of Runmd) | Runmd Time 293.76 (100.0% of Total) | Other 0.04 ( 0.01% of Total) | Total time 293.80 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 15:06:48.854 on 08/17/2004 | Setup done at 15:06:48.895 on 08/17/2004 | Run done at 15:11:42.659 on 08/17/2004 | wallclock() was called 33064 times