------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/02/2005 at 22:52:40 [-O]verwriting output File Assignments: | MDIN: equil4.in | MDOUT: equil4.out |INPCRD: equil3.rst | PARM: TC5b.prmtop |RESTRT: equil4.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil4.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 15-20ns &cntrl imin=0, irest=1, ntx=5, nstlim=2500000, dt=0.002, ntc=2, ntf=2, ntt=1, tautp=0.5, tempi=325.0, temp0=325.0, ntpr=500, ntwx=500, ntb=0, igb=1, cut=999.,rgbmax=999. / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: SGIFFT MPI | New format PARM file being parsed. | Version = 1.000 Date = 06/02/05 Time = 14:13:53 NATOM = 304 NTYPES = 12 NBONH = 150 MBONA = 160 NTHETH = 346 MTHETA = 219 NPHIH = 653 MPHIA = 403 NHPARM = 0 NPARM = 0 NNB = 1701 NRES = 20 NBONA = 160 NTHETA = 219 NPHIA = 403 NUMBND = 32 NUMANG = 70 NPTRA = 34 NATYP = 21 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 8661 | Hollerith 1846 | Integer 35106 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | nblistReal 0 | nblist Int 0 | Total 212 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- NASN General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 500, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 999.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 2500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 325.00000, tempi = 325.00000, tautp = 0.50000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- NASN begin time read from input coords = 15050.000 ps Number of triangulated 3-point waters found: 0 | Atom division among processors: | 0 35 56 75 92 116 116 135 | 157 176 197 219 250 250 278 292 | 304 | Running AMBER/MPI version on 16 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 500 TIME(PS) = 15051.000 TEMP(K) = 328.86 PRESS = 0.0 Etot = -258.4005 EKtot = 247.0277 EPtot = -505.4282 BOND = 57.4354 ANGLE = 168.5596 DIHED = 159.3437 1-4 NB = 62.5937 1-4 EEL = 897.5140 VDWAALS = -106.8197 EELEC = -1422.0074 EGB = -322.0476 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 15052.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -256.9743 EKtot = 225.3832 EPtot = -482.3575 BOND = 59.4800 ANGLE = 177.0184 DIHED = 159.4199 1-4 NB = 66.7106 1-4 EEL = 883.3942 VDWAALS = -109.7174 EELEC = -1391.3691 EGB = -327.2941 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 15053.000 TEMP(K) = 329.59 PRESS = 0.0 Etot = -256.0087 EKtot = 247.5730 EPtot = -503.5817 BOND = 51.1586 ANGLE = 159.6745 DIHED = 159.0346 1-4 NB = 67.2334 1-4 EEL = 877.0725 VDWAALS = -101.1132 EELEC = -1411.9343 EGB = -304.7078 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 15054.000 TEMP(K) = 326.68 PRESS = 0.0 Etot = -254.7926 EKtot = 245.3872 EPtot = -500.1798 BOND = 72.8561 ANGLE = 159.7893 DIHED = 157.2960 1-4 NB = 59.3920 1-4 EEL = 873.9889 VDWAALS = -98.8591 EELEC = -1406.0370 EGB = -318.6060 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 15055.000 TEMP(K) = 316.44 PRESS = 0.0 Etot = -255.5690 EKtot = 237.6954 EPtot = -493.2644 BOND = 67.9730 ANGLE = 167.2375 DIHED = 167.9664 1-4 NB = 63.4550 1-4 EEL = 879.0734 VDWAALS = -109.9375 EELEC = -1418.0406 EGB = -310.9917 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 15056.000 TEMP(K) = 335.24 PRESS = 0.0 Etot = -254.8876 EKtot = 251.8154 EPtot = -506.7030 BOND = 63.5418 ANGLE = 145.0578 DIHED = 159.9944 1-4 NB = 66.4308 1-4 EEL = 908.0442 VDWAALS = -100.9779 EELEC = -1430.6044 EGB = -318.1897 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 15057.000 TEMP(K) = 325.12 PRESS = 0.0 Etot = -252.7347 EKtot = 244.2198 EPtot = -496.9545 BOND = 65.8009 ANGLE = 175.9716 DIHED = 150.3675 1-4 NB = 60.8873 1-4 EEL = 874.7290 VDWAALS = -104.6742 EELEC = -1378.5708 EGB = -341.4658 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 15058.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -250.8593 EKtot = 240.0511 EPtot = -490.9104 BOND = 72.1996 ANGLE = 178.6158 DIHED = 159.1669 1-4 NB = 58.7602 1-4 EEL = 870.5517 VDWAALS = -103.2964 EELEC = -1413.3002 EGB = -313.6080 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 15059.000 TEMP(K) = 331.98 PRESS = 0.0 Etot = -253.2113 EKtot = 249.3692 EPtot = -502.5805 BOND = 55.8600 ANGLE = 164.7073 DIHED = 155.3658 1-4 NB = 66.2934 1-4 EEL = 894.1618 VDWAALS = -99.1572 EELEC = -1434.0549 EGB = -305.7567 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 15060.000 TEMP(K) = 322.35 PRESS = 0.0 Etot = -255.0514 EKtot = 242.1364 EPtot = -497.1879 BOND = 70.8210 ANGLE = 159.9410 DIHED = 151.5711 1-4 NB = 65.9014 1-4 EEL = 872.2473 VDWAALS = -99.9313 EELEC = -1417.3099 EGB = -300.4285 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 15061.000 TEMP(K) = 310.91 PRESS = 0.0 Etot = -254.3310 EKtot = 233.5404 EPtot = -487.8715 BOND = 60.0679 ANGLE = 182.1769 DIHED = 155.9473 1-4 NB = 63.6502 1-4 EEL = 888.6783 VDWAALS = -106.7444 EELEC = -1432.3229 EGB = -299.3248 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 15062.000 TEMP(K) = 319.92 PRESS = 0.0 Etot = -255.4489 EKtot = 240.3082 EPtot = -495.7571 BOND = 66.5618 ANGLE = 169.9524 DIHED = 159.7923 1-4 NB = 57.5543 1-4 EEL = 887.8779 VDWAALS = -104.3857 EELEC = -1414.5863 EGB = -318.5238 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 15063.000 TEMP(K) = 313.03 PRESS = 0.0 Etot = -253.9256 EKtot = 235.1379 EPtot = -489.0636 BOND = 72.2289 ANGLE = 172.8475 DIHED = 159.7701 1-4 NB = 56.8321 1-4 EEL = 883.4726 VDWAALS = -100.6045 EELEC = -1429.3489 EGB = -304.2614 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 15064.000 TEMP(K) = 356.15 PRESS = 0.0 Etot = -253.7759 EKtot = 267.5217 EPtot = -521.2976 BOND = 68.7123 ANGLE = 149.2347 DIHED = 155.6747 1-4 NB = 67.4779 1-4 EEL = 888.2763 VDWAALS = -102.3074 EELEC = -1441.6443 EGB = -306.7218 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 15065.000 TEMP(K) = 333.56 PRESS = 0.0 Etot = -261.5768 EKtot = 250.5547 EPtot = -512.1315 BOND = 57.7027 ANGLE = 166.7325 DIHED = 150.3753 1-4 NB = 63.7660 1-4 EEL = 876.2519 VDWAALS = -104.4728 EELEC = -1386.9103 EGB = -335.5767 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 15066.000 TEMP(K) = 327.54 PRESS = 0.0 Etot = -256.2843 EKtot = 246.0341 EPtot = -502.3184 BOND = 73.6732 ANGLE = 152.3704 DIHED = 155.6236 1-4 NB = 61.7079 1-4 EEL = 885.3823 VDWAALS = -100.1553 EELEC = -1391.8713 EGB = -339.0492 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 15067.000 TEMP(K) = 340.36 PRESS = 0.0 Etot = -260.7095 EKtot = 255.6643 EPtot = -516.3737 BOND = 60.1132 ANGLE = 162.5534 DIHED = 160.8668 1-4 NB = 61.7795 1-4 EEL = 871.6982 VDWAALS = -104.9178 EELEC = -1390.1850 EGB = -338.2820 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 15068.000 TEMP(K) = 331.44 PRESS = 0.0 Etot = -255.8117 EKtot = 248.9623 EPtot = -504.7740 BOND = 59.9957 ANGLE = 158.5150 DIHED = 161.7215 1-4 NB = 66.6634 1-4 EEL = 890.9969 VDWAALS = -98.4925 EELEC = -1412.3461 EGB = -331.8279 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 15069.000 TEMP(K) = 317.11 PRESS = 0.0 Etot = -252.7701 EKtot = 238.1993 EPtot = -490.9693 BOND = 71.9557 ANGLE = 180.4022 DIHED = 152.1533 1-4 NB = 62.6004 1-4 EEL = 873.3832 VDWAALS = -100.9006 EELEC = -1408.1499 EGB = -322.4136 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 15070.000 TEMP(K) = 320.98 PRESS = 0.0 Etot = -251.0104 EKtot = 241.1055 EPtot = -492.1159 BOND = 78.0068 ANGLE = 166.4474 DIHED = 152.5016 1-4 NB = 62.0853 1-4 EEL = 863.1753 VDWAALS = -98.0136 EELEC = -1394.1192 EGB = -322.1994 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 15071.000 TEMP(K) = 317.81 PRESS = 0.0 Etot = -251.7251 EKtot = 238.7223 EPtot = -490.4474 BOND = 63.4223 ANGLE = 167.1555 DIHED = 157.8797 1-4 NB = 67.2863 1-4 EEL = 899.6483 VDWAALS = -99.2793 EELEC = -1404.8845 EGB = -341.6757 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 15072.000 TEMP(K) = 312.33 PRESS = 0.0 Etot = -254.1026 EKtot = 234.6084 EPtot = -488.7110 BOND = 60.0970 ANGLE = 175.4753 DIHED = 163.2295 1-4 NB = 66.8189 1-4 EEL = 882.2768 VDWAALS = -104.3194 EELEC = -1408.2277 EGB = -324.0614 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 15073.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -256.6892 EKtot = 228.6247 EPtot = -485.3139 BOND = 70.3828 ANGLE = 183.6556 DIHED = 157.0447 1-4 NB = 62.6550 1-4 EEL = 878.4288 VDWAALS = -107.5476 EELEC = -1399.8538 EGB = -330.0794 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 15074.000 TEMP(K) = 321.64 PRESS = 0.0 Etot = -264.1693 EKtot = 241.6014 EPtot = -505.7708 BOND = 65.3210 ANGLE = 165.3012 DIHED = 156.7466 1-4 NB = 62.7195 1-4 EEL = 889.5687 VDWAALS = -108.5534 EELEC = -1402.0077 EGB = -334.8667 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 15075.000 TEMP(K) = 335.58 PRESS = 0.0 Etot = -263.3535 EKtot = 252.0735 EPtot = -515.4271 BOND = 64.7524 ANGLE = 154.6920 DIHED = 158.1604 1-4 NB = 59.6597 1-4 EEL = 871.7258 VDWAALS = -106.5153 EELEC = -1399.5452 EGB = -318.3568 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 13000 TIME(PS) = 15076.000 TEMP(K) = 328.85 PRESS = 0.0 Etot = -262.5457 EKtot = 247.0190 EPtot = -509.5647 BOND = 60.0240 ANGLE = 167.6989 DIHED = 156.7183 1-4 NB = 62.7624 1-4 EEL = 872.3091 VDWAALS = -106.8819 EELEC = -1417.4056 EGB = -304.7898 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 15077.000 TEMP(K) = 314.77 PRESS = 0.0 Etot = -261.0986 EKtot = 236.4396 EPtot = -497.5382 BOND = 56.5049 ANGLE = 170.2272 DIHED = 150.4288 1-4 NB = 62.7322 1-4 EEL = 885.4553 VDWAALS = -93.5993 EELEC = -1413.1993 EGB = -316.0879 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 14000 TIME(PS) = 15078.000 TEMP(K) = 353.79 PRESS = 0.0 Etot = -259.6530 EKtot = 265.7494 EPtot = -525.4024 BOND = 61.5255 ANGLE = 153.0632 DIHED = 152.5533 1-4 NB = 62.7203 1-4 EEL = 863.7460 VDWAALS = -97.8716 EELEC = -1412.5447 EGB = -308.5944 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 15079.000 TEMP(K) = 321.79 PRESS = 0.0 Etot = -256.0995 EKtot = 241.7156 EPtot = -497.8151 BOND = 67.9064 ANGLE = 165.0772 DIHED = 160.1106 1-4 NB = 63.2512 1-4 EEL = 871.0955 VDWAALS = -103.4354 EELEC = -1415.5373 EGB = -306.2833 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 15000 TIME(PS) = 15080.000 TEMP(K) = 332.09 PRESS = 0.0 Etot = -256.1577 EKtot = 249.4550 EPtot = -505.6127 BOND = 65.4739 ANGLE = 168.5430 DIHED = 152.2364 1-4 NB = 57.3766 1-4 EEL = 879.7592 VDWAALS = -104.5134 EELEC = -1391.5666 EGB = -332.9217 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 15081.000 TEMP(K) = 317.64 PRESS = 0.0 Etot = -255.2401 EKtot = 238.5946 EPtot = -493.8347 BOND = 64.6573 ANGLE = 160.3476 DIHED = 168.5997 1-4 NB = 62.7885 1-4 EEL = 887.3011 VDWAALS = -97.2647 EELEC = -1435.7652 EGB = -304.4990 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 16000 TIME(PS) = 15082.000 TEMP(K) = 333.07 PRESS = 0.0 Etot = -253.5762 EKtot = 250.1916 EPtot = -503.7678 BOND = 60.9720 ANGLE = 168.6863 DIHED = 161.5411 1-4 NB = 62.7403 1-4 EEL = 901.1633 VDWAALS = -101.5816 EELEC = -1439.6520 EGB = -317.6372 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 15083.000 TEMP(K) = 325.44 PRESS = 0.0 Etot = -252.5906 EKtot = 244.4552 EPtot = -497.0458 BOND = 79.6508 ANGLE = 151.7738 DIHED = 158.7406 1-4 NB = 62.1639 1-4 EEL = 889.9339 VDWAALS = -98.0935 EELEC = -1400.5611 EGB = -340.6543 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 17000 TIME(PS) = 15084.000 TEMP(K) = 340.74 PRESS = 0.0 Etot = -253.7234 EKtot = 255.9482 EPtot = -509.6717 BOND = 64.4177 ANGLE = 158.9752 DIHED = 152.4890 1-4 NB = 68.1211 1-4 EEL = 896.5229 VDWAALS = -99.6574 EELEC = -1411.4648 EGB = -339.0754 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 15085.000 TEMP(K) = 311.66 PRESS = 0.0 Etot = -253.8028 EKtot = 234.1070 EPtot = -487.9099 BOND = 65.1985 ANGLE = 181.3392 DIHED = 162.7869 1-4 NB = 63.1541 1-4 EEL = 894.6062 VDWAALS = -104.0693 EELEC = -1410.5177 EGB = -340.4077 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 18000 TIME(PS) = 15086.000 TEMP(K) = 315.81 PRESS = 0.0 Etot = -252.3032 EKtot = 237.2269 EPtot = -489.5300 BOND = 59.8437 ANGLE = 172.6051 DIHED = 161.9141 1-4 NB = 62.6521 1-4 EEL = 896.1751 VDWAALS = -95.1469 EELEC = -1415.3878 EGB = -332.1855 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 15087.000 TEMP(K) = 343.59 PRESS = 0.0 Etot = -252.1029 EKtot = 258.0939 EPtot = -510.1968 BOND = 61.8165 ANGLE = 171.9410 DIHED = 142.5692 1-4 NB = 58.7805 1-4 EEL = 886.0510 VDWAALS = -104.0446 EELEC = -1386.6738 EGB = -340.6365 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 19000 TIME(PS) = 15088.000 TEMP(K) = 347.07 PRESS = 0.0 Etot = -251.1508 EKtot = 260.7047 EPtot = -511.8555 BOND = 66.1738 ANGLE = 153.4277 DIHED = 153.2974 1-4 NB = 61.2210 1-4 EEL = 890.3016 VDWAALS = -97.5583 EELEC = -1412.4449 EGB = -326.2739 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 15089.000 TEMP(K) = 310.59 PRESS = 0.0 Etot = -246.5917 EKtot = 233.3029 EPtot = -479.8946 BOND = 71.0740 ANGLE = 165.5504 DIHED = 156.4808 1-4 NB = 68.1863 1-4 EEL = 887.6882 VDWAALS = -92.1025 EELEC = -1415.7884 EGB = -320.9835 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 20000 TIME(PS) = 15090.000 TEMP(K) = 354.76 PRESS = 0.0 Etot = -250.7656 EKtot = 266.4811 EPtot = -517.2468 BOND = 59.5024 ANGLE = 155.2933 DIHED = 140.0855 1-4 NB = 69.2165 1-4 EEL = 903.6578 VDWAALS = -93.3473 EELEC = -1446.0587 EGB = -305.5962 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 15091.000 TEMP(K) = 309.78 PRESS = 0.0 Etot = -255.3145 EKtot = 232.6925 EPtot = -488.0070 BOND = 57.9716 ANGLE = 180.4400 DIHED = 163.5011 1-4 NB = 66.5810 1-4 EEL = 898.9108 VDWAALS = -102.5402 EELEC = -1452.9540 EGB = -299.9173 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 21000 TIME(PS) = 15092.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -256.9266 EKtot = 239.9133 EPtot = -496.8399 BOND = 60.5203 ANGLE = 173.8651 DIHED = 157.7438 1-4 NB = 68.6940 1-4 EEL = 883.7385 VDWAALS = -104.6052 EELEC = -1421.4467 EGB = -315.3497 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 15093.000 TEMP(K) = 325.09 PRESS = 0.0 Etot = -257.5291 EKtot = 244.1948 EPtot = -501.7239 BOND = 66.6092 ANGLE = 157.9144 DIHED = 166.6521 1-4 NB = 64.8351 1-4 EEL = 897.6450 VDWAALS = -105.7207 EELEC = -1440.2992 EGB = -309.3598 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 22000 TIME(PS) = 15094.000 TEMP(K) = 311.06 PRESS = 0.0 Etot = -257.6773 EKtot = 233.6517 EPtot = -491.3290 BOND = 68.9143 ANGLE = 175.6088 DIHED = 166.2709 1-4 NB = 58.6149 1-4 EEL = 868.7320 VDWAALS = -107.5721 EELEC = -1398.3560 EGB = -323.5420 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 15095.000 TEMP(K) = 333.91 PRESS = 0.0 Etot = -254.7999 EKtot = 250.8175 EPtot = -505.6174 BOND = 62.3619 ANGLE = 159.7409 DIHED = 156.0633 1-4 NB = 64.6209 1-4 EEL = 884.1249 VDWAALS = -101.2527 EELEC = -1388.9194 EGB = -342.3573 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 23000 TIME(PS) = 15096.000 TEMP(K) = 332.03 PRESS = 0.0 Etot = -251.6766 EKtot = 249.4067 EPtot = -501.0833 BOND = 73.8439 ANGLE = 157.1095 DIHED = 165.8314 1-4 NB = 65.3642 1-4 EEL = 882.2114 VDWAALS = -110.6948 EELEC = -1416.9451 EGB = -317.8038 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 15097.000 TEMP(K) = 329.56 PRESS = 0.0 Etot = -253.4964 EKtot = 247.5540 EPtot = -501.0503 BOND = 70.2669 ANGLE = 166.5426 DIHED = 169.5422 1-4 NB = 59.3011 1-4 EEL = 873.8076 VDWAALS = -110.9743 EELEC = -1404.5569 EGB = -324.9795 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 24000 TIME(PS) = 15098.000 TEMP(K) = 334.17 PRESS = 0.0 Etot = -257.5618 EKtot = 251.0146 EPtot = -508.5764 BOND = 75.1318 ANGLE = 149.0438 DIHED = 167.6913 1-4 NB = 61.4807 1-4 EEL = 898.4402 VDWAALS = -102.8422 EELEC = -1422.0013 EGB = -335.5207 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 15099.000 TEMP(K) = 331.04 PRESS = 0.0 Etot = -259.7018 EKtot = 248.6606 EPtot = -508.3623 BOND = 59.5228 ANGLE = 153.9622 DIHED = 168.5708 1-4 NB = 63.5493 1-4 EEL = 906.5309 VDWAALS = -99.6536 EELEC = -1449.6232 EGB = -311.2215 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 25000 TIME(PS) = 15100.000 TEMP(K) = 327.53 PRESS = 0.0 Etot = -262.3870 EKtot = 246.0294 EPtot = -508.4164 BOND = 55.5967 ANGLE = 165.6266 DIHED = 163.4094 1-4 NB = 64.7693 1-4 EEL = 893.8639 VDWAALS = -112.2775 EELEC = -1415.3606 EGB = -324.0441 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 15101.000 TEMP(K) = 328.64 PRESS = 0.0 Etot = -259.2287 EKtot = 246.8603 EPtot = -506.0890 BOND = 69.5991 ANGLE = 156.0874 DIHED = 152.0529 1-4 NB = 63.7834 1-4 EEL = 885.6586 VDWAALS = -89.3713 EELEC = -1430.1235 EGB = -313.7756 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 26000 TIME(PS) = 15102.000 TEMP(K) = 306.92 PRESS = 0.0 Etot = -252.9849 EKtot = 230.5421 EPtot = -483.5269 BOND = 64.8974 ANGLE = 171.7783 DIHED = 158.3359 1-4 NB = 68.0617 1-4 EEL = 906.2702 VDWAALS = -92.4667 EELEC = -1441.0204 EGB = -319.3832 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 15103.000 TEMP(K) = 337.35 PRESS = 0.0 Etot = -255.7758 EKtot = 253.4037 EPtot = -509.1795 BOND = 57.4575 ANGLE = 151.7855 DIHED = 162.1872 1-4 NB = 65.6848 1-4 EEL = 899.6527 VDWAALS = -100.3966 EELEC = -1435.7790 EGB = -309.7714 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 27000 TIME(PS) = 15104.000 TEMP(K) = 335.21 PRESS = 0.0 Etot = -261.5064 EKtot = 251.7992 EPtot = -513.3056 BOND = 60.6935 ANGLE = 153.0108 DIHED = 165.4796 1-4 NB = 61.8417 1-4 EEL = 904.7523 VDWAALS = -98.6127 EELEC = -1449.4053 EGB = -311.0655 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 15105.000 TEMP(K) = 336.15 PRESS = 0.0 Etot = -261.5888 EKtot = 252.5023 EPtot = -514.0911 BOND = 68.1536 ANGLE = 173.0773 DIHED = 145.7102 1-4 NB = 63.7239 1-4 EEL = 885.5287 VDWAALS = -112.6152 EELEC = -1410.7812 EGB = -326.8883 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 28000 TIME(PS) = 15106.000 TEMP(K) = 330.37 PRESS = 0.0 Etot = -258.0893 EKtot = 248.1617 EPtot = -506.2510 BOND = 73.3339 ANGLE = 163.6066 DIHED = 156.1389 1-4 NB = 64.4505 1-4 EEL = 883.6033 VDWAALS = -102.8755 EELEC = -1418.6488 EGB = -325.8598 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 15107.000 TEMP(K) = 317.72 PRESS = 0.0 Etot = -260.9700 EKtot = 238.6609 EPtot = -499.6309 BOND = 70.5158 ANGLE = 153.0758 DIHED = 161.3262 1-4 NB = 77.2956 1-4 EEL = 888.6807 VDWAALS = -105.5612 EELEC = -1434.0140 EGB = -310.9499 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 29000 TIME(PS) = 15108.000 TEMP(K) = 326.90 PRESS = 0.0 Etot = -261.1377 EKtot = 245.5541 EPtot = -506.6919 BOND = 94.6206 ANGLE = 149.0267 DIHED = 153.8158 1-4 NB = 59.4815 1-4 EEL = 863.4824 VDWAALS = -102.2969 EELEC = -1406.0674 EGB = -318.7546 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 15109.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -260.4298 EKtot = 227.7559 EPtot = -488.1857 BOND = 68.4607 ANGLE = 187.9258 DIHED = 152.2412 1-4 NB = 61.1954 1-4 EEL = 889.6426 VDWAALS = -103.9465 EELEC = -1418.1023 EGB = -325.6027 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 30000 TIME(PS) = 15110.000 TEMP(K) = 307.67 PRESS = 0.0 Etot = -253.9667 EKtot = 231.1079 EPtot = -485.0745 BOND = 65.7348 ANGLE = 187.0298 DIHED = 145.7312 1-4 NB = 67.8771 1-4 EEL = 884.3216 VDWAALS = -104.6441 EELEC = -1390.7388 EGB = -340.3860 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 15111.000 TEMP(K) = 329.34 PRESS = 0.0 Etot = -257.2098 EKtot = 247.3875 EPtot = -504.5973 BOND = 59.3568 ANGLE = 182.1713 DIHED = 152.5715 1-4 NB = 59.5026 1-4 EEL = 886.0026 VDWAALS = -107.2214 EELEC = -1443.4956 EGB = -293.4851 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 31000 TIME(PS) = 15112.000 TEMP(K) = 314.55 PRESS = 0.0 Etot = -253.5521 EKtot = 236.2742 EPtot = -489.8263 BOND = 60.3438 ANGLE = 186.1655 DIHED = 150.3193 1-4 NB = 67.4138 1-4 EEL = 889.3077 VDWAALS = -101.2604 EELEC = -1432.0178 EGB = -310.0982 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 15113.000 TEMP(K) = 322.16 PRESS = 0.0 Etot = -257.0431 EKtot = 241.9954 EPtot = -499.0386 BOND = 63.9219 ANGLE = 172.6355 DIHED = 159.8473 1-4 NB = 61.1755 1-4 EEL = 914.9377 VDWAALS = -112.9684 EELEC = -1428.1038 EGB = -330.4842 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 32000 TIME(PS) = 15114.000 TEMP(K) = 326.64 PRESS = 0.0 Etot = -257.5165 EKtot = 245.3551 EPtot = -502.8716 BOND = 65.2044 ANGLE = 159.3960 DIHED = 161.7204 1-4 NB = 68.3229 1-4 EEL = 890.6645 VDWAALS = -105.4136 EELEC = -1403.1633 EGB = -339.6028 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 15115.000 TEMP(K) = 314.95 PRESS = 0.0 Etot = -258.4533 EKtot = 236.5773 EPtot = -495.0306 BOND = 64.6298 ANGLE = 177.3862 DIHED = 163.1610 1-4 NB = 60.9833 1-4 EEL = 885.8388 VDWAALS = -101.9143 EELEC = -1419.4171 EGB = -325.6984 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 33000 TIME(PS) = 15116.000 TEMP(K) = 290.79 PRESS = 0.0 Etot = -259.1799 EKtot = 218.4291 EPtot = -477.6090 BOND = 72.0351 ANGLE = 172.9963 DIHED = 174.7312 1-4 NB = 62.2483 1-4 EEL = 890.5185 VDWAALS = -103.4844 EELEC = -1439.6693 EGB = -306.9847 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 15117.000 TEMP(K) = 311.11 PRESS = 0.0 Etot = -257.4902 EKtot = 233.6904 EPtot = -491.1805 BOND = 66.0196 ANGLE = 171.9979 DIHED = 160.1055 1-4 NB = 66.8533 1-4 EEL = 902.2342 VDWAALS = -101.7173 EELEC = -1426.1242 EGB = -330.5496 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 34000 TIME(PS) = 15118.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -256.1541 EKtot = 227.3723 EPtot = -483.5264 BOND = 67.0827 ANGLE = 174.4344 DIHED = 165.5453 1-4 NB = 65.8671 1-4 EEL = 901.8081 VDWAALS = -100.9198 EELEC = -1437.6389 EGB = -319.7052 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 15119.000 TEMP(K) = 335.37 PRESS = 0.0 Etot = -257.5639 EKtot = 251.9151 EPtot = -509.4790 BOND = 72.2755 ANGLE = 159.3822 DIHED = 154.4486 1-4 NB = 58.2523 1-4 EEL = 895.1610 VDWAALS = -99.2654 EELEC = -1415.7716 EGB = -333.9615 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 35000 TIME(PS) = 15120.000 TEMP(K) = 334.15 PRESS = 0.0 Etot = -258.2738 EKtot = 251.0033 EPtot = -509.2771 BOND = 55.1024 ANGLE = 178.7432 DIHED = 153.0762 1-4 NB = 60.3367 1-4 EEL = 907.2224 VDWAALS = -108.0667 EELEC = -1424.8308 EGB = -330.8606 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 15121.000 TEMP(K) = 299.28 PRESS = 0.0 Etot = -259.8181 EKtot = 224.8085 EPtot = -484.6267 BOND = 61.4227 ANGLE = 182.0409 DIHED = 158.9485 1-4 NB = 64.6079 1-4 EEL = 899.4596 VDWAALS = -97.8956 EELEC = -1435.5248 EGB = -317.6860 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 36000 TIME(PS) = 15122.000 TEMP(K) = 332.99 PRESS = 0.0 Etot = -261.7443 EKtot = 250.1310 EPtot = -511.8753 BOND = 70.4919 ANGLE = 169.8408 DIHED = 161.0339 1-4 NB = 64.5184 1-4 EEL = 892.7886 VDWAALS = -114.0168 EELEC = -1441.3554 EGB = -315.1768 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 15123.000 TEMP(K) = 345.06 PRESS = 0.0 Etot = -260.9375 EKtot = 259.1973 EPtot = -520.1348 BOND = 60.2986 ANGLE = 160.4975 DIHED = 156.3349 1-4 NB = 65.7679 1-4 EEL = 906.6857 VDWAALS = -111.4282 EELEC = -1444.1185 EGB = -314.1727 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 37000 TIME(PS) = 15124.000 TEMP(K) = 320.96 PRESS = 0.0 Etot = -258.6748 EKtot = 241.0891 EPtot = -499.7639 BOND = 61.3719 ANGLE = 177.3228 DIHED = 158.2484 1-4 NB = 64.1797 1-4 EEL = 897.0228 VDWAALS = -107.0958 EELEC = -1421.2308 EGB = -329.5830 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 15125.000 TEMP(K) = 331.99 PRESS = 0.0 Etot = -260.2302 EKtot = 249.3791 EPtot = -509.6093 BOND = 67.5273 ANGLE = 169.0967 DIHED = 161.7647 1-4 NB = 59.1401 1-4 EEL = 906.7339 VDWAALS = -107.9782 EELEC = -1454.8759 EGB = -311.0179 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 38000 TIME(PS) = 15126.000 TEMP(K) = 322.12 PRESS = 0.0 Etot = -257.9405 EKtot = 241.9622 EPtot = -499.9027 BOND = 68.8855 ANGLE = 179.9722 DIHED = 145.4927 1-4 NB = 62.4743 1-4 EEL = 884.0426 VDWAALS = -105.3574 EELEC = -1405.3210 EGB = -330.0916 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 15127.000 TEMP(K) = 336.75 PRESS = 0.0 Etot = -260.4010 EKtot = 252.9524 EPtot = -513.3534 BOND = 62.8241 ANGLE = 154.1779 DIHED = 151.4349 1-4 NB = 62.2587 1-4 EEL = 898.1816 VDWAALS = -95.8334 EELEC = -1435.7033 EGB = -310.6938 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 39000 TIME(PS) = 15128.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -259.4270 EKtot = 239.7422 EPtot = -499.1692 BOND = 62.9705 ANGLE = 174.0635 DIHED = 152.4186 1-4 NB = 65.4624 1-4 EEL = 901.8229 VDWAALS = -112.9292 EELEC = -1400.8004 EGB = -342.1775 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 15129.000 TEMP(K) = 336.95 PRESS = 0.0 Etot = -259.2334 EKtot = 253.1059 EPtot = -512.3393 BOND = 66.2970 ANGLE = 164.3179 DIHED = 149.8494 1-4 NB = 62.0265 1-4 EEL = 899.0981 VDWAALS = -102.8183 EELEC = -1441.2022 EGB = -309.9078 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 40000 TIME(PS) = 15130.000 TEMP(K) = 325.74 PRESS = 0.0 Etot = -258.8489 EKtot = 244.6804 EPtot = -503.5293 BOND = 68.0561 ANGLE = 170.2766 DIHED = 156.2608 1-4 NB = 58.6023 1-4 EEL = 883.3883 VDWAALS = -96.6582 EELEC = -1423.7796 EGB = -319.6756 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 15131.000 TEMP(K) = 310.50 PRESS = 0.0 Etot = -259.6088 EKtot = 233.2346 EPtot = -492.8434 BOND = 72.6856 ANGLE = 171.3073 DIHED = 145.5467 1-4 NB = 62.3607 1-4 EEL = 899.7426 VDWAALS = -104.5860 EELEC = -1413.1985 EGB = -326.7019 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 41000 TIME(PS) = 15132.000 TEMP(K) = 314.49 PRESS = 0.0 Etot = -260.2572 EKtot = 236.2308 EPtot = -496.4880 BOND = 60.3917 ANGLE = 168.6648 DIHED = 166.7094 1-4 NB = 62.7927 1-4 EEL = 902.5334 VDWAALS = -116.4037 EELEC = -1437.7526 EGB = -303.4237 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 15133.000 TEMP(K) = 322.69 PRESS = 0.0 Etot = -260.7359 EKtot = 242.3927 EPtot = -503.1286 BOND = 57.4023 ANGLE = 182.7435 DIHED = 160.2470 1-4 NB = 62.7883 1-4 EEL = 901.9527 VDWAALS = -113.2437 EELEC = -1419.4372 EGB = -335.5815 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 42000 TIME(PS) = 15134.000 TEMP(K) = 310.86 PRESS = 0.0 Etot = -259.8629 EKtot = 233.5041 EPtot = -493.3670 BOND = 68.9203 ANGLE = 171.7394 DIHED = 144.1644 1-4 NB = 63.5997 1-4 EEL = 893.7356 VDWAALS = -104.4416 EELEC = -1361.9373 EGB = -369.1475 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 15135.000 TEMP(K) = 338.92 PRESS = 0.0 Etot = -260.1743 EKtot = 254.5844 EPtot = -514.7587 BOND = 59.9021 ANGLE = 154.6372 DIHED = 147.4729 1-4 NB = 70.3678 1-4 EEL = 898.0910 VDWAALS = -103.8325 EELEC = -1403.5354 EGB = -337.8619 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 43000 TIME(PS) = 15136.000 TEMP(K) = 313.58 PRESS = 0.0 Etot = -260.4281 EKtot = 235.5501 EPtot = -495.9782 BOND = 79.1525 ANGLE = 139.7014 DIHED = 161.8092 1-4 NB = 68.8091 1-4 EEL = 870.1966 VDWAALS = -97.1012 EELEC = -1379.5364 EGB = -339.0092 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 15137.000 TEMP(K) = 330.83 PRESS = 0.0 Etot = -259.8993 EKtot = 248.5023 EPtot = -508.4015 BOND = 68.0851 ANGLE = 155.3373 DIHED = 161.0363 1-4 NB = 59.9281 1-4 EEL = 870.9644 VDWAALS = -99.7560 EELEC = -1379.7862 EGB = -344.2107 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 44000 TIME(PS) = 15138.000 TEMP(K) = 328.34 PRESS = 0.0 Etot = -258.7119 EKtot = 246.6368 EPtot = -505.3487 BOND = 49.4466 ANGLE = 167.8533 DIHED = 164.3993 1-4 NB = 63.9113 1-4 EEL = 887.5749 VDWAALS = -108.8512 EELEC = -1388.8896 EGB = -340.7933 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 15139.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -258.0350 EKtot = 239.6703 EPtot = -497.7053 BOND = 65.0557 ANGLE = 166.2622 DIHED = 158.7622 1-4 NB = 62.2410 1-4 EEL = 880.4448 VDWAALS = -103.5679 EELEC = -1396.7937 EGB = -330.1097 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 45000 TIME(PS) = 15140.000 TEMP(K) = 326.29 PRESS = 0.0 Etot = -259.6251 EKtot = 245.0946 EPtot = -504.7197 BOND = 71.2321 ANGLE = 157.4720 DIHED = 159.5765 1-4 NB = 61.5765 1-4 EEL = 881.9045 VDWAALS = -106.1427 EELEC = -1393.2057 EGB = -337.1328 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 15141.000 TEMP(K) = 325.89 PRESS = 0.0 Etot = -257.3933 EKtot = 244.7934 EPtot = -502.1867 BOND = 52.8253 ANGLE = 167.4905 DIHED = 153.6658 1-4 NB = 69.1569 1-4 EEL = 892.9955 VDWAALS = -99.9886 EELEC = -1391.5029 EGB = -346.8293 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 46000 TIME(PS) = 15142.000 TEMP(K) = 333.46 PRESS = 0.0 Etot = -256.9943 EKtot = 250.4809 EPtot = -507.4752 BOND = 74.5726 ANGLE = 162.3449 DIHED = 152.9595 1-4 NB = 63.0304 1-4 EEL = 886.8177 VDWAALS = -102.1957 EELEC = -1425.0364 EGB = -319.9681 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 15143.000 TEMP(K) = 323.94 PRESS = 0.0 Etot = -259.2273 EKtot = 243.3299 EPtot = -502.5572 BOND = 63.6514 ANGLE = 161.8845 DIHED = 166.5670 1-4 NB = 64.8599 1-4 EEL = 887.8577 VDWAALS = -95.2903 EELEC = -1428.5097 EGB = -323.5778 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 47000 TIME(PS) = 15144.000 TEMP(K) = 322.80 PRESS = 0.0 Etot = -253.5927 EKtot = 242.4723 EPtot = -496.0650 BOND = 59.2906 ANGLE = 171.0909 DIHED = 154.0115 1-4 NB = 64.2868 1-4 EEL = 875.7448 VDWAALS = -95.0322 EELEC = -1391.4682 EGB = -333.9890 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 15145.000 TEMP(K) = 325.86 PRESS = 0.0 Etot = -254.3364 EKtot = 244.7719 EPtot = -499.1083 BOND = 69.0319 ANGLE = 161.5307 DIHED = 168.0352 1-4 NB = 63.4705 1-4 EEL = 885.2050 VDWAALS = -101.8003 EELEC = -1393.1255 EGB = -351.4558 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 48000 TIME(PS) = 15146.000 TEMP(K) = 350.65 PRESS = 0.0 Etot = -257.3338 EKtot = 263.3956 EPtot = -520.7294 BOND = 65.3391 ANGLE = 148.8429 DIHED = 160.4234 1-4 NB = 67.8642 1-4 EEL = 889.5435 VDWAALS = -102.5010 EELEC = -1450.5144 EGB = -299.7272 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 15147.000 TEMP(K) = 323.07 PRESS = 0.0 Etot = -256.1497 EKtot = 242.6730 EPtot = -498.8228 BOND = 69.8319 ANGLE = 158.0165 DIHED = 154.3222 1-4 NB = 64.4066 1-4 EEL = 894.7002 VDWAALS = -90.0014 EELEC = -1429.2953 EGB = -320.8035 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 49000 TIME(PS) = 15148.000 TEMP(K) = 326.09 PRESS = 0.0 Etot = -256.4694 EKtot = 244.9424 EPtot = -501.4118 BOND = 67.2559 ANGLE = 147.1972 DIHED = 162.2981 1-4 NB = 66.9422 1-4 EEL = 910.3637 VDWAALS = -94.9901 EELEC = -1426.4494 EGB = -334.0295 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 15149.000 TEMP(K) = 309.74 PRESS = 0.0 Etot = -251.0384 EKtot = 232.6634 EPtot = -483.7018 BOND = 68.1018 ANGLE = 181.3430 DIHED = 150.7102 1-4 NB = 62.9369 1-4 EEL = 890.1973 VDWAALS = -97.9196 EELEC = -1392.7362 EGB = -346.3351 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 50000 TIME(PS) = 15150.000 TEMP(K) = 325.72 PRESS = 0.0 Etot = -254.3850 EKtot = 244.6645 EPtot = -499.0495 BOND = 61.2182 ANGLE = 160.9288 DIHED = 167.3920 1-4 NB = 66.0264 1-4 EEL = 898.1949 VDWAALS = -100.6213 EELEC = -1426.2206 EGB = -325.9679 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 15151.000 TEMP(K) = 323.53 PRESS = 0.0 Etot = -252.3131 EKtot = 243.0210 EPtot = -495.3341 BOND = 73.4142 ANGLE = 174.5414 DIHED = 162.5560 1-4 NB = 61.0053 1-4 EEL = 881.5451 VDWAALS = -99.7226 EELEC = -1419.1890 EGB = -329.4844 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 51000 TIME(PS) = 15152.000 TEMP(K) = 337.94 PRESS = 0.0 Etot = -254.6770 EKtot = 253.8489 EPtot = -508.5259 BOND = 65.1898 ANGLE = 167.0249 DIHED = 153.0357 1-4 NB = 63.3439 1-4 EEL = 883.7339 VDWAALS = -107.2153 EELEC = -1410.9666 EGB = -322.6721 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 15153.000 TEMP(K) = 323.80 PRESS = 0.0 Etot = -256.7659 EKtot = 243.2246 EPtot = -499.9905 BOND = 73.8874 ANGLE = 153.7146 DIHED = 153.2487 1-4 NB = 66.0124 1-4 EEL = 882.1037 VDWAALS = -100.2256 EELEC = -1377.0040 EGB = -351.7276 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 52000 TIME(PS) = 15154.000 TEMP(K) = 335.60 PRESS = 0.0 Etot = -254.9938 EKtot = 252.0871 EPtot = -507.0809 BOND = 67.0898 ANGLE = 164.3665 DIHED = 152.1615 1-4 NB = 58.8320 1-4 EEL = 905.9554 VDWAALS = -95.6091 EELEC = -1416.4591 EGB = -343.4178 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 15155.000 TEMP(K) = 326.59 PRESS = 0.0 Etot = -252.5993 EKtot = 245.3221 EPtot = -497.9214 BOND = 71.7560 ANGLE = 161.0436 DIHED = 155.6555 1-4 NB = 58.8346 1-4 EEL = 874.7222 VDWAALS = -89.5950 EELEC = -1399.9788 EGB = -330.3594 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 53000 TIME(PS) = 15156.000 TEMP(K) = 338.06 PRESS = 0.0 Etot = -251.7385 EKtot = 253.9392 EPtot = -505.6777 BOND = 57.5087 ANGLE = 169.2584 DIHED = 156.6649 1-4 NB = 65.5424 1-4 EEL = 890.9234 VDWAALS = -100.3885 EELEC = -1413.6874 EGB = -331.4995 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 15157.000 TEMP(K) = 332.71 PRESS = 0.0 Etot = -250.4947 EKtot = 249.9206 EPtot = -500.4153 BOND = 62.5233 ANGLE = 153.8302 DIHED = 163.1261 1-4 NB = 65.0920 1-4 EEL = 905.9124 VDWAALS = -102.7632 EELEC = -1403.7442 EGB = -344.3920 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 54000 TIME(PS) = 15158.000 TEMP(K) = 325.68 PRESS = 0.0 Etot = -252.5218 EKtot = 244.6391 EPtot = -497.1610 BOND = 71.1716 ANGLE = 175.9062 DIHED = 158.1201 1-4 NB = 61.4990 1-4 EEL = 867.1075 VDWAALS = -95.2095 EELEC = -1404.4727 EGB = -331.2832 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 15159.000 TEMP(K) = 323.50 PRESS = 0.0 Etot = -254.9693 EKtot = 242.9976 EPtot = -497.9669 BOND = 65.4495 ANGLE = 172.8839 DIHED = 159.2971 1-4 NB = 58.9726 1-4 EEL = 889.4120 VDWAALS = -99.4844 EELEC = -1414.9973 EGB = -329.5004 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 55000 TIME(PS) = 15160.000 TEMP(K) = 340.21 PRESS = 0.0 Etot = -255.4823 EKtot = 255.5511 EPtot = -511.0334 BOND = 56.0780 ANGLE = 156.6462 DIHED = 155.2636 1-4 NB = 63.7867 1-4 EEL = 892.8526 VDWAALS = -94.8017 EELEC = -1421.6085 EGB = -319.2504 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 15161.000 TEMP(K) = 285.87 PRESS = 0.0 Etot = -253.5792 EKtot = 214.7337 EPtot = -468.3129 BOND = 72.8251 ANGLE = 177.1373 DIHED = 169.4639 1-4 NB = 59.7989 1-4 EEL = 894.1807 VDWAALS = -104.9861 EELEC = -1418.9894 EGB = -317.7433 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 56000 TIME(PS) = 15162.000 TEMP(K) = 314.66 PRESS = 0.0 Etot = -254.0767 EKtot = 236.3560 EPtot = -490.4327 BOND = 68.7274 ANGLE = 171.8497 DIHED = 152.8170 1-4 NB = 67.5577 1-4 EEL = 879.8200 VDWAALS = -101.7185 EELEC = -1410.8309 EGB = -318.6552 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 15163.000 TEMP(K) = 351.16 PRESS = 0.0 Etot = -253.8259 EKtot = 263.7790 EPtot = -517.6049 BOND = 69.7878 ANGLE = 159.2928 DIHED = 155.1549 1-4 NB = 67.2499 1-4 EEL = 886.0855 VDWAALS = -110.1824 EELEC = -1447.6455 EGB = -297.3480 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 57000 TIME(PS) = 15164.000 TEMP(K) = 336.25 PRESS = 0.0 Etot = -254.7277 EKtot = 252.5754 EPtot = -507.3031 BOND = 68.3809 ANGLE = 161.7569 DIHED = 145.3719 1-4 NB = 69.0887 1-4 EEL = 885.6187 VDWAALS = -103.3968 EELEC = -1419.9528 EGB = -314.1705 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 15165.000 TEMP(K) = 329.26 PRESS = 0.0 Etot = -252.9407 EKtot = 247.3253 EPtot = -500.2661 BOND = 54.7228 ANGLE = 162.6654 DIHED = 167.0220 1-4 NB = 67.9811 1-4 EEL = 878.7698 VDWAALS = -99.7528 EELEC = -1439.4138 EGB = -292.2606 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 58000 TIME(PS) = 15166.000 TEMP(K) = 322.20 PRESS = 0.0 Etot = -252.7884 EKtot = 242.0216 EPtot = -494.8100 BOND = 65.3920 ANGLE = 171.4307 DIHED = 165.0705 1-4 NB = 63.3295 1-4 EEL = 881.5251 VDWAALS = -109.4252 EELEC = -1407.3077 EGB = -324.8248 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 15167.000 TEMP(K) = 316.18 PRESS = 0.0 Etot = -254.8691 EKtot = 237.5017 EPtot = -492.3708 BOND = 63.8916 ANGLE = 179.3059 DIHED = 157.5521 1-4 NB = 62.5906 1-4 EEL = 900.8572 VDWAALS = -104.2251 EELEC = -1431.5135 EGB = -320.8296 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 59000 TIME(PS) = 15168.000 TEMP(K) = 316.87 PRESS = 0.0 Etot = -255.5888 EKtot = 238.0233 EPtot = -493.6121 BOND = 61.0458 ANGLE = 168.8460 DIHED = 153.9868 1-4 NB = 64.8332 1-4 EEL = 888.3046 VDWAALS = -97.1173 EELEC = -1380.4039 EGB = -353.1073 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 15169.000 TEMP(K) = 314.36 PRESS = 0.0 Etot = -250.4804 EKtot = 236.1357 EPtot = -486.6161 BOND = 70.2729 ANGLE = 174.7872 DIHED = 159.0661 1-4 NB = 63.7722 1-4 EEL = 893.8202 VDWAALS = -105.2204 EELEC = -1413.3284 EGB = -329.7859 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 60000 TIME(PS) = 15170.000 TEMP(K) = 328.86 PRESS = 0.0 Etot = -251.7200 EKtot = 247.0269 EPtot = -498.7470 BOND = 62.1931 ANGLE = 162.4661 DIHED = 162.4697 1-4 NB = 62.5631 1-4 EEL = 903.3188 VDWAALS = -105.2273 EELEC = -1421.0440 EGB = -325.4864 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 15171.000 TEMP(K) = 323.73 PRESS = 0.0 Etot = -247.9295 EKtot = 243.1689 EPtot = -491.0984 BOND = 72.3060 ANGLE = 155.5415 DIHED = 178.6607 1-4 NB = 59.0923 1-4 EEL = 887.8547 VDWAALS = -99.4163 EELEC = -1413.1853 EGB = -331.9521 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 61000 TIME(PS) = 15172.000 TEMP(K) = 330.30 PRESS = 0.0 Etot = -247.7457 EKtot = 248.1102 EPtot = -495.8558 BOND = 71.2183 ANGLE = 156.7085 DIHED = 169.3470 1-4 NB = 60.6907 1-4 EEL = 900.0947 VDWAALS = -96.6659 EELEC = -1412.4216 EGB = -344.8273 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 15173.000 TEMP(K) = 345.50 PRESS = 0.0 Etot = -246.3574 EKtot = 259.5240 EPtot = -505.8814 BOND = 60.7039 ANGLE = 154.1692 DIHED = 155.0384 1-4 NB = 61.1088 1-4 EEL = 897.6493 VDWAALS = -99.4573 EELEC = -1367.5282 EGB = -367.5655 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 62000 TIME(PS) = 15174.000 TEMP(K) = 312.83 PRESS = 0.0 Etot = -248.5807 EKtot = 234.9867 EPtot = -483.5673 BOND = 69.6695 ANGLE = 174.6012 DIHED = 162.9271 1-4 NB = 65.1862 1-4 EEL = 886.2605 VDWAALS = -94.3332 EELEC = -1427.0091 EGB = -320.8696 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 15175.000 TEMP(K) = 338.13 PRESS = 0.0 Etot = -252.6890 EKtot = 253.9915 EPtot = -506.6805 BOND = 67.7479 ANGLE = 162.5088 DIHED = 155.6342 1-4 NB = 64.9653 1-4 EEL = 907.6357 VDWAALS = -111.6272 EELEC = -1421.1320 EGB = -332.4132 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 63000 TIME(PS) = 15176.000 TEMP(K) = 304.98 PRESS = 0.0 Etot = -255.4764 EKtot = 229.0872 EPtot = -484.5636 BOND = 76.1048 ANGLE = 179.1030 DIHED = 156.4960 1-4 NB = 61.2361 1-4 EEL = 900.9602 VDWAALS = -107.4870 EELEC = -1431.8324 EGB = -319.1443 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 15177.000 TEMP(K) = 340.69 PRESS = 0.0 Etot = -256.5096 EKtot = 255.9087 EPtot = -512.4182 BOND = 62.6676 ANGLE = 171.6687 DIHED = 145.3146 1-4 NB = 67.3261 1-4 EEL = 889.1019 VDWAALS = -104.1259 EELEC = -1436.9944 EGB = -307.3768 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 64000 TIME(PS) = 15178.000 TEMP(K) = 330.92 PRESS = 0.0 Etot = -259.7995 EKtot = 248.5714 EPtot = -508.3709 BOND = 64.1374 ANGLE = 162.0162 DIHED = 152.2470 1-4 NB = 64.5152 1-4 EEL = 907.1671 VDWAALS = -111.3473 EELEC = -1442.7264 EGB = -304.3800 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 15179.000 TEMP(K) = 330.18 PRESS = 0.0 Etot = -259.7395 EKtot = 248.0161 EPtot = -507.7555 BOND = 66.0226 ANGLE = 167.9030 DIHED = 154.4278 1-4 NB = 63.1668 1-4 EEL = 905.7600 VDWAALS = -98.8312 EELEC = -1450.3511 EGB = -315.8535 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 65000 TIME(PS) = 15180.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -256.6385 EKtot = 226.7927 EPtot = -483.4311 BOND = 71.6547 ANGLE = 151.1817 DIHED = 170.9483 1-4 NB = 71.8912 1-4 EEL = 910.9690 VDWAALS = -104.7308 EELEC = -1431.2961 EGB = -324.0491 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 15181.000 TEMP(K) = 309.62 PRESS = 0.0 Etot = -252.1477 EKtot = 232.5748 EPtot = -484.7225 BOND = 76.9641 ANGLE = 182.9108 DIHED = 154.7118 1-4 NB = 65.3400 1-4 EEL = 870.9306 VDWAALS = -109.3155 EELEC = -1384.1354 EGB = -342.1289 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 66000 TIME(PS) = 15182.000 TEMP(K) = 310.49 PRESS = 0.0 Etot = -257.1254 EKtot = 233.2239 EPtot = -490.3493 BOND = 66.9217 ANGLE = 180.4895 DIHED = 162.9426 1-4 NB = 58.4266 1-4 EEL = 884.7201 VDWAALS = -99.1833 EELEC = -1412.4940 EGB = -332.1725 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 15183.000 TEMP(K) = 285.34 PRESS = 0.0 Etot = -253.1228 EKtot = 214.3320 EPtot = -467.4547 BOND = 71.7555 ANGLE = 182.0441 DIHED = 157.1882 1-4 NB = 62.4370 1-4 EEL = 909.7969 VDWAALS = -98.1359 EELEC = -1428.3682 EGB = -324.1723 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 67000 TIME(PS) = 15184.000 TEMP(K) = 330.50 PRESS = 0.0 Etot = -252.4893 EKtot = 248.2585 EPtot = -500.7477 BOND = 69.3676 ANGLE = 163.4940 DIHED = 164.2479 1-4 NB = 59.2270 1-4 EEL = 869.8757 VDWAALS = -106.3430 EELEC = -1376.6674 EGB = -343.9495 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 15185.000 TEMP(K) = 324.87 PRESS = 0.0 Etot = -252.8484 EKtot = 244.0295 EPtot = -496.8779 BOND = 71.0897 ANGLE = 165.5667 DIHED = 156.6999 1-4 NB = 66.6376 1-4 EEL = 865.7071 VDWAALS = -103.6836 EELEC = -1405.4048 EGB = -313.4904 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 68000 TIME(PS) = 15186.000 TEMP(K) = 324.98 PRESS = 0.0 Etot = -255.2739 EKtot = 244.1107 EPtot = -499.3846 BOND = 61.6896 ANGLE = 159.6242 DIHED = 156.2650 1-4 NB = 68.1761 1-4 EEL = 911.0869 VDWAALS = -95.0248 EELEC = -1455.0158 EGB = -306.1857 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 15187.000 TEMP(K) = 315.61 PRESS = 0.0 Etot = -257.2336 EKtot = 237.0719 EPtot = -494.3055 BOND = 68.0036 ANGLE = 189.0031 DIHED = 147.7726 1-4 NB = 60.2708 1-4 EEL = 876.9653 VDWAALS = -108.7705 EELEC = -1387.7319 EGB = -339.8184 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 69000 TIME(PS) = 15188.000 TEMP(K) = 311.76 PRESS = 0.0 Etot = -256.5116 EKtot = 234.1779 EPtot = -490.6895 BOND = 61.4830 ANGLE = 173.3210 DIHED = 167.2020 1-4 NB = 66.7643 1-4 EEL = 892.2100 VDWAALS = -109.2054 EELEC = -1434.7852 EGB = -307.6792 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 15189.000 TEMP(K) = 345.80 PRESS = 0.0 Etot = -261.8510 EKtot = 259.7469 EPtot = -521.5979 BOND = 56.3061 ANGLE = 157.7568 DIHED = 157.0599 1-4 NB = 68.7091 1-4 EEL = 886.6684 VDWAALS = -104.0771 EELEC = -1459.1179 EGB = -284.9032 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 70000 TIME(PS) = 15190.000 TEMP(K) = 326.15 PRESS = 0.0 Etot = -263.1391 EKtot = 244.9901 EPtot = -508.1292 BOND = 80.5328 ANGLE = 140.9437 DIHED = 168.1316 1-4 NB = 66.3019 1-4 EEL = 894.4025 VDWAALS = -109.9580 EELEC = -1457.7231 EGB = -290.7607 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 15191.000 TEMP(K) = 313.28 PRESS = 0.0 Etot = -257.9049 EKtot = 235.3234 EPtot = -493.2283 BOND = 60.7004 ANGLE = 161.8008 DIHED = 167.1148 1-4 NB = 65.0994 1-4 EEL = 891.7021 VDWAALS = -107.2451 EELEC = -1397.0484 EGB = -335.3523 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 71000 TIME(PS) = 15192.000 TEMP(K) = 328.21 PRESS = 0.0 Etot = -255.0785 EKtot = 246.5394 EPtot = -501.6179 BOND = 59.0461 ANGLE = 163.1312 DIHED = 159.6475 1-4 NB = 67.5197 1-4 EEL = 902.3697 VDWAALS = -107.2747 EELEC = -1421.5088 EGB = -324.5487 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 15193.000 TEMP(K) = 325.29 PRESS = 0.0 Etot = -259.2535 EKtot = 244.3435 EPtot = -503.5969 BOND = 59.4143 ANGLE = 162.2528 DIHED = 165.4307 1-4 NB = 69.0697 1-4 EEL = 891.1783 VDWAALS = -96.6038 EELEC = -1457.9912 EGB = -296.3479 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 72000 TIME(PS) = 15194.000 TEMP(K) = 322.75 PRESS = 0.0 Etot = -262.5297 EKtot = 242.4332 EPtot = -504.9629 BOND = 70.3617 ANGLE = 164.0440 DIHED = 151.2505 1-4 NB = 60.7302 1-4 EEL = 880.5324 VDWAALS = -96.1345 EELEC = -1434.6558 EGB = -301.0914 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 15195.000 TEMP(K) = 332.67 PRESS = 0.0 Etot = -261.6417 EKtot = 249.8868 EPtot = -511.5285 BOND = 60.6841 ANGLE = 154.5963 DIHED = 164.3563 1-4 NB = 68.4011 1-4 EEL = 894.6477 VDWAALS = -110.8048 EELEC = -1430.2235 EGB = -313.1858 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 73000 TIME(PS) = 15196.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -261.9245 EKtot = 240.0217 EPtot = -501.9462 BOND = 60.2900 ANGLE = 169.6586 DIHED = 157.7723 1-4 NB = 67.1433 1-4 EEL = 893.0222 VDWAALS = -106.5520 EELEC = -1420.7799 EGB = -322.5007 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 15197.000 TEMP(K) = 313.10 PRESS = 0.0 Etot = -264.0687 EKtot = 235.1869 EPtot = -499.2555 BOND = 69.6930 ANGLE = 173.5079 DIHED = 138.2369 1-4 NB = 71.7913 1-4 EEL = 886.1853 VDWAALS = -109.2515 EELEC = -1416.5389 EGB = -312.8795 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 74000 TIME(PS) = 15198.000 TEMP(K) = 312.46 PRESS = 0.0 Etot = -259.9309 EKtot = 234.7091 EPtot = -494.6400 BOND = 66.6857 ANGLE = 185.9473 DIHED = 153.7146 1-4 NB = 55.8905 1-4 EEL = 879.3960 VDWAALS = -99.1047 EELEC = -1427.8434 EGB = -309.3258 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 15199.000 TEMP(K) = 320.61 PRESS = 0.0 Etot = -260.9767 EKtot = 240.8311 EPtot = -501.8078 BOND = 62.8445 ANGLE = 180.7389 DIHED = 146.0770 1-4 NB = 60.9926 1-4 EEL = 874.2546 VDWAALS = -98.8993 EELEC = -1390.7785 EGB = -337.0377 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 75000 TIME(PS) = 15200.000 TEMP(K) = 324.71 PRESS = 0.0 Etot = -259.9773 EKtot = 243.9100 EPtot = -503.8874 BOND = 65.3277 ANGLE = 172.4461 DIHED = 158.1199 1-4 NB = 63.2476 1-4 EEL = 871.2916 VDWAALS = -113.7250 EELEC = -1396.0007 EGB = -324.5946 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 15201.000 TEMP(K) = 326.63 PRESS = 0.0 Etot = -261.8048 EKtot = 245.3485 EPtot = -507.1533 BOND = 58.8463 ANGLE = 168.8011 DIHED = 155.1926 1-4 NB = 66.7341 1-4 EEL = 893.3829 VDWAALS = -107.2284 EELEC = -1419.9703 EGB = -322.9115 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 76000 TIME(PS) = 15202.000 TEMP(K) = 322.29 PRESS = 0.0 Etot = -260.2473 EKtot = 242.0928 EPtot = -502.3401 BOND = 71.0002 ANGLE = 170.3318 DIHED = 154.6856 1-4 NB = 62.5012 1-4 EEL = 884.6203 VDWAALS = -108.7951 EELEC = -1419.4572 EGB = -317.2268 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 15203.000 TEMP(K) = 313.21 PRESS = 0.0 Etot = -261.4906 EKtot = 235.2709 EPtot = -496.7616 BOND = 71.9111 ANGLE = 180.8504 DIHED = 158.3801 1-4 NB = 60.7781 1-4 EEL = 861.9656 VDWAALS = -113.6107 EELEC = -1409.0637 EGB = -307.9723 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 77000 TIME(PS) = 15204.000 TEMP(K) = 306.63 PRESS = 0.0 Etot = -262.5212 EKtot = 230.3241 EPtot = -492.8453 BOND = 66.5890 ANGLE = 190.7836 DIHED = 154.9408 1-4 NB = 66.6458 1-4 EEL = 858.9140 VDWAALS = -106.9750 EELEC = -1419.3830 EGB = -304.3605 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 15205.000 TEMP(K) = 332.56 PRESS = 0.0 Etot = -262.9124 EKtot = 249.8024 EPtot = -512.7147 BOND = 64.5363 ANGLE = 147.1180 DIHED = 158.5597 1-4 NB = 73.1898 1-4 EEL = 876.4103 VDWAALS = -109.0937 EELEC = -1392.4857 EGB = -330.9494 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 78000 TIME(PS) = 15206.000 TEMP(K) = 343.99 PRESS = 0.0 Etot = -260.8721 EKtot = 258.3904 EPtot = -519.2625 BOND = 58.8273 ANGLE = 157.6669 DIHED = 145.6109 1-4 NB = 69.9985 1-4 EEL = 888.1976 VDWAALS = -105.2428 EELEC = -1419.0105 EGB = -315.3104 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 15207.000 TEMP(K) = 341.45 PRESS = 0.0 Etot = -263.3648 EKtot = 256.4801 EPtot = -519.8448 BOND = 62.5147 ANGLE = 163.1783 DIHED = 161.1302 1-4 NB = 63.9884 1-4 EEL = 879.1243 VDWAALS = -113.6781 EELEC = -1424.4897 EGB = -311.6129 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 79000 TIME(PS) = 15208.000 TEMP(K) = 322.23 PRESS = 0.0 Etot = -262.5841 EKtot = 242.0461 EPtot = -504.6302 BOND = 80.3489 ANGLE = 150.0177 DIHED = 156.4960 1-4 NB = 62.2793 1-4 EEL = 879.4672 VDWAALS = -102.7464 EELEC = -1432.8149 EGB = -297.6779 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 15209.000 TEMP(K) = 326.36 PRESS = 0.0 Etot = -264.1080 EKtot = 245.1511 EPtot = -509.2591 BOND = 72.1767 ANGLE = 170.1838 DIHED = 155.6683 1-4 NB = 63.3344 1-4 EEL = 885.4232 VDWAALS = -112.2013 EELEC = -1427.1822 EGB = -316.6621 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 80000 TIME(PS) = 15210.000 TEMP(K) = 340.12 PRESS = 0.0 Etot = -263.6895 EKtot = 255.4805 EPtot = -519.1700 BOND = 67.7534 ANGLE = 144.6531 DIHED = 157.1146 1-4 NB = 67.5306 1-4 EEL = 888.7024 VDWAALS = -107.5996 EELEC = -1427.5158 EGB = -309.8089 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 15211.000 TEMP(K) = 320.61 PRESS = 0.0 Etot = -263.9391 EKtot = 240.8281 EPtot = -504.7672 BOND = 73.7412 ANGLE = 169.3555 DIHED = 160.3903 1-4 NB = 61.0096 1-4 EEL = 873.2733 VDWAALS = -107.8918 EELEC = -1404.9615 EGB = -329.6838 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 81000 TIME(PS) = 15212.000 TEMP(K) = 340.74 PRESS = 0.0 Etot = -264.9595 EKtot = 255.9510 EPtot = -520.9105 BOND = 66.8293 ANGLE = 156.9378 DIHED = 158.6456 1-4 NB = 69.1837 1-4 EEL = 886.5728 VDWAALS = -114.4899 EELEC = -1426.6339 EGB = -317.9557 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 15213.000 TEMP(K) = 323.64 PRESS = 0.0 Etot = -263.5981 EKtot = 243.1016 EPtot = -506.6997 BOND = 62.0803 ANGLE = 160.5891 DIHED = 168.4166 1-4 NB = 62.0276 1-4 EEL = 888.0786 VDWAALS = -99.1635 EELEC = -1433.0143 EGB = -315.7142 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 82000 TIME(PS) = 15214.000 TEMP(K) = 311.45 PRESS = 0.0 Etot = -262.4167 EKtot = 233.9447 EPtot = -496.3613 BOND = 79.1048 ANGLE = 170.8247 DIHED = 172.4379 1-4 NB = 57.7369 1-4 EEL = 882.5491 VDWAALS = -114.7131 EELEC = -1407.1990 EGB = -337.1027 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 15215.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -260.6392 EKtot = 239.9039 EPtot = -500.5431 BOND = 70.9265 ANGLE = 175.6399 DIHED = 151.8159 1-4 NB = 69.0992 1-4 EEL = 881.4853 VDWAALS = -102.3315 EELEC = -1435.8513 EGB = -311.3271 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 83000 TIME(PS) = 15216.000 TEMP(K) = 324.13 PRESS = 0.0 Etot = -260.7806 EKtot = 243.4725 EPtot = -504.2531 BOND = 65.9964 ANGLE = 176.5126 DIHED = 156.7407 1-4 NB = 58.3464 1-4 EEL = 877.5187 VDWAALS = -97.6195 EELEC = -1432.0323 EGB = -309.7160 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 15217.000 TEMP(K) = 316.09 PRESS = 0.0 Etot = -260.3208 EKtot = 237.4332 EPtot = -497.7540 BOND = 73.5445 ANGLE = 180.4236 DIHED = 150.6613 1-4 NB = 61.3526 1-4 EEL = 890.2698 VDWAALS = -106.8009 EELEC = -1416.9328 EGB = -330.2721 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 84000 TIME(PS) = 15218.000 TEMP(K) = 314.52 PRESS = 0.0 Etot = -257.5894 EKtot = 236.2564 EPtot = -493.8458 BOND = 67.8519 ANGLE = 172.4669 DIHED = 162.4814 1-4 NB = 63.4322 1-4 EEL = 899.2218 VDWAALS = -103.8313 EELEC = -1416.9481 EGB = -338.5207 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 15219.000 TEMP(K) = 337.51 PRESS = 0.0 Etot = -260.2321 EKtot = 253.5253 EPtot = -513.7573 BOND = 71.1331 ANGLE = 159.4147 DIHED = 153.3784 1-4 NB = 67.2161 1-4 EEL = 885.9981 VDWAALS = -109.8120 EELEC = -1406.6362 EGB = -334.4495 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 85000 TIME(PS) = 15220.000 TEMP(K) = 323.63 PRESS = 0.0 Etot = -262.5452 EKtot = 243.1009 EPtot = -505.6461 BOND = 59.3523 ANGLE = 168.3165 DIHED = 155.7129 1-4 NB = 69.3764 1-4 EEL = 877.7601 VDWAALS = -115.4047 EELEC = -1385.7210 EGB = -335.0386 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 15221.000 TEMP(K) = 309.87 PRESS = 0.0 Etot = -262.0486 EKtot = 232.7613 EPtot = -494.8100 BOND = 63.0726 ANGLE = 180.3026 DIHED = 148.6679 1-4 NB = 69.2716 1-4 EEL = 888.2028 VDWAALS = -112.8318 EELEC = -1415.1817 EGB = -316.3140 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 86000 TIME(PS) = 15222.000 TEMP(K) = 314.89 PRESS = 0.0 Etot = -261.9279 EKtot = 236.5336 EPtot = -498.4615 BOND = 71.1386 ANGLE = 155.8073 DIHED = 158.6203 1-4 NB = 66.7652 1-4 EEL = 896.9307 VDWAALS = -104.7988 EELEC = -1423.4003 EGB = -319.5244 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 15223.000 TEMP(K) = 340.37 PRESS = 0.0 Etot = -262.2586 EKtot = 255.6723 EPtot = -517.9309 BOND = 61.7940 ANGLE = 172.0191 DIHED = 146.2509 1-4 NB = 59.8310 1-4 EEL = 884.4672 VDWAALS = -104.9269 EELEC = -1408.4801 EGB = -328.8862 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 87000 TIME(PS) = 15224.000 TEMP(K) = 337.63 PRESS = 0.0 Etot = -260.5127 EKtot = 253.6111 EPtot = -514.1239 BOND = 69.9763 ANGLE = 158.5697 DIHED = 147.5547 1-4 NB = 63.0777 1-4 EEL = 882.1547 VDWAALS = -107.6336 EELEC = -1414.8006 EGB = -313.0227 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 15225.000 TEMP(K) = 324.53 PRESS = 0.0 Etot = -261.4264 EKtot = 243.7745 EPtot = -505.2010 BOND = 67.8601 ANGLE = 166.7880 DIHED = 161.1574 1-4 NB = 66.7325 1-4 EEL = 891.8443 VDWAALS = -103.2455 EELEC = -1462.3058 EGB = -294.0318 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 88000 TIME(PS) = 15226.000 TEMP(K) = 316.32 PRESS = 0.0 Etot = -260.4430 EKtot = 237.6060 EPtot = -498.0490 BOND = 59.0321 ANGLE = 173.1918 DIHED = 159.5841 1-4 NB = 71.5622 1-4 EEL = 886.1308 VDWAALS = -104.8231 EELEC = -1414.9290 EGB = -327.7978 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 15227.000 TEMP(K) = 322.11 PRESS = 0.0 Etot = -260.1138 EKtot = 241.9575 EPtot = -502.0713 BOND = 68.1298 ANGLE = 156.6894 DIHED = 158.9920 1-4 NB = 70.3501 1-4 EEL = 894.6866 VDWAALS = -111.4659 EELEC = -1435.4654 EGB = -303.9877 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 89000 TIME(PS) = 15228.000 TEMP(K) = 330.27 PRESS = 0.0 Etot = -260.4139 EKtot = 248.0852 EPtot = -508.4990 BOND = 70.7378 ANGLE = 157.7809 DIHED = 154.4174 1-4 NB = 64.8419 1-4 EEL = 872.9796 VDWAALS = -107.1827 EELEC = -1401.2849 EGB = -320.7890 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 15229.000 TEMP(K) = 313.76 PRESS = 0.0 Etot = -258.1461 EKtot = 235.6824 EPtot = -493.8285 BOND = 71.8996 ANGLE = 167.7802 DIHED = 165.4719 1-4 NB = 64.0580 1-4 EEL = 870.9711 VDWAALS = -99.4067 EELEC = -1437.1644 EGB = -297.4383 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 90000 TIME(PS) = 15230.000 TEMP(K) = 329.53 PRESS = 0.0 Etot = -257.6268 EKtot = 247.5308 EPtot = -505.1576 BOND = 73.4853 ANGLE = 157.5728 DIHED = 163.9209 1-4 NB = 58.9369 1-4 EEL = 880.9988 VDWAALS = -102.9135 EELEC = -1429.5750 EGB = -307.5837 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 15231.000 TEMP(K) = 324.84 PRESS = 0.0 Etot = -254.7645 EKtot = 244.0091 EPtot = -498.7735 BOND = 55.9542 ANGLE = 178.4752 DIHED = 173.0674 1-4 NB = 62.8472 1-4 EEL = 861.4933 VDWAALS = -109.1315 EELEC = -1423.0548 EGB = -298.4246 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 91000 TIME(PS) = 15232.000 TEMP(K) = 326.32 PRESS = 0.0 Etot = -256.9582 EKtot = 245.1159 EPtot = -502.0742 BOND = 63.3715 ANGLE = 172.3348 DIHED = 151.1296 1-4 NB = 62.0201 1-4 EEL = 876.3886 VDWAALS = -107.7455 EELEC = -1403.0978 EGB = -316.4755 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 15233.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -256.8109 EKtot = 239.8696 EPtot = -496.6806 BOND = 73.1632 ANGLE = 161.5295 DIHED = 150.4563 1-4 NB = 66.3896 1-4 EEL = 881.7351 VDWAALS = -104.8460 EELEC = -1387.4034 EGB = -337.7048 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 92000 TIME(PS) = 15234.000 TEMP(K) = 307.83 PRESS = 0.0 Etot = -256.7314 EKtot = 231.2258 EPtot = -487.9572 BOND = 70.3242 ANGLE = 152.9250 DIHED = 159.7985 1-4 NB = 68.4166 1-4 EEL = 880.5113 VDWAALS = -104.2054 EELEC = -1371.8775 EGB = -343.8499 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 15235.000 TEMP(K) = 325.13 PRESS = 0.0 Etot = -257.2506 EKtot = 244.2221 EPtot = -501.4727 BOND = 72.0164 ANGLE = 157.3026 DIHED = 164.6611 1-4 NB = 63.2866 1-4 EEL = 867.8226 VDWAALS = -109.1708 EELEC = -1384.3298 EGB = -333.0615 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 93000 TIME(PS) = 15236.000 TEMP(K) = 322.95 PRESS = 0.0 Etot = -252.0705 EKtot = 242.5830 EPtot = -494.6535 BOND = 66.9042 ANGLE = 159.6650 DIHED = 156.3618 1-4 NB = 65.8542 1-4 EEL = 897.5805 VDWAALS = -102.4169 EELEC = -1400.0211 EGB = -338.5811 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 15237.000 TEMP(K) = 346.38 PRESS = 0.0 Etot = -256.9744 EKtot = 260.1831 EPtot = -517.1575 BOND = 53.0814 ANGLE = 162.6115 DIHED = 165.0165 1-4 NB = 64.3213 1-4 EEL = 878.9669 VDWAALS = -106.2704 EELEC = -1423.3949 EGB = -311.4898 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 94000 TIME(PS) = 15238.000 TEMP(K) = 329.74 PRESS = 0.0 Etot = -259.9795 EKtot = 247.6892 EPtot = -507.6687 BOND = 58.2816 ANGLE = 173.7503 DIHED = 157.3785 1-4 NB = 63.6676 1-4 EEL = 883.4365 VDWAALS = -114.8725 EELEC = -1419.9914 EGB = -309.3193 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 15239.000 TEMP(K) = 335.97 PRESS = 0.0 Etot = -261.8401 EKtot = 252.3692 EPtot = -514.2094 BOND = 57.8650 ANGLE = 176.8967 DIHED = 156.2113 1-4 NB = 57.2883 1-4 EEL = 863.1918 VDWAALS = -108.4932 EELEC = -1396.4604 EGB = -320.7088 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 95000 TIME(PS) = 15240.000 TEMP(K) = 315.36 PRESS = 0.0 Etot = -263.4334 EKtot = 236.8836 EPtot = -500.3170 BOND = 63.8693 ANGLE = 165.1298 DIHED = 156.8693 1-4 NB = 70.5643 1-4 EEL = 877.6816 VDWAALS = -107.1387 EELEC = -1397.5466 EGB = -329.7460 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 15241.000 TEMP(K) = 337.72 PRESS = 0.0 Etot = -263.3297 EKtot = 253.6793 EPtot = -517.0090 BOND = 63.9340 ANGLE = 146.5318 DIHED = 165.1029 1-4 NB = 66.4485 1-4 EEL = 892.6721 VDWAALS = -113.1214 EELEC = -1406.6727 EGB = -331.9043 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 96000 TIME(PS) = 15242.000 TEMP(K) = 324.10 PRESS = 0.0 Etot = -261.6680 EKtot = 243.4529 EPtot = -505.1209 BOND = 66.3452 ANGLE = 161.4962 DIHED = 160.1852 1-4 NB = 66.6481 1-4 EEL = 886.6682 VDWAALS = -114.6483 EELEC = -1405.7628 EGB = -326.0526 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 15243.000 TEMP(K) = 321.46 PRESS = 0.0 Etot = -260.1147 EKtot = 241.4704 EPtot = -501.5852 BOND = 72.3899 ANGLE = 171.0537 DIHED = 154.7645 1-4 NB = 60.0851 1-4 EEL = 861.4677 VDWAALS = -109.0074 EELEC = -1388.2554 EGB = -324.0834 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 97000 TIME(PS) = 15244.000 TEMP(K) = 326.56 PRESS = 0.0 Etot = -262.1054 EKtot = 245.3009 EPtot = -507.4063 BOND = 64.6905 ANGLE = 166.0396 DIHED = 164.1357 1-4 NB = 61.6829 1-4 EEL = 873.0718 VDWAALS = -102.0621 EELEC = -1430.3161 EGB = -304.6487 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 15245.000 TEMP(K) = 347.45 PRESS = 0.0 Etot = -261.9602 EKtot = 260.9879 EPtot = -522.9481 BOND = 68.7486 ANGLE = 151.0986 DIHED = 156.8703 1-4 NB = 61.0331 1-4 EEL = 877.0716 VDWAALS = -110.1098 EELEC = -1429.6588 EGB = -298.0017 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 98000 TIME(PS) = 15246.000 TEMP(K) = 341.28 PRESS = 0.0 Etot = -261.6059 EKtot = 256.3527 EPtot = -517.9586 BOND = 56.2012 ANGLE = 159.4639 DIHED = 155.1313 1-4 NB = 62.3068 1-4 EEL = 883.2500 VDWAALS = -109.1911 EELEC = -1412.1407 EGB = -312.9801 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 15247.000 TEMP(K) = 321.22 PRESS = 0.0 Etot = -262.8011 EKtot = 241.2905 EPtot = -504.0917 BOND = 71.3347 ANGLE = 175.5174 DIHED = 153.9955 1-4 NB = 58.8415 1-4 EEL = 871.2080 VDWAALS = -107.5553 EELEC = -1411.0383 EGB = -316.3952 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 99000 TIME(PS) = 15248.000 TEMP(K) = 321.76 PRESS = 0.0 Etot = -260.4594 EKtot = 241.6934 EPtot = -502.1528 BOND = 74.4760 ANGLE = 165.0920 DIHED = 142.1570 1-4 NB = 70.8343 1-4 EEL = 871.8444 VDWAALS = -100.8522 EELEC = -1419.5947 EGB = -306.1095 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 15249.000 TEMP(K) = 339.69 PRESS = 0.0 Etot = -257.1087 EKtot = 255.1621 EPtot = -512.2707 BOND = 70.6106 ANGLE = 163.3828 DIHED = 159.4968 1-4 NB = 67.2549 1-4 EEL = 875.7072 VDWAALS = -107.4146 EELEC = -1417.1838 EGB = -324.1246 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 100000 TIME(PS) = 15250.000 TEMP(K) = 336.49 PRESS = 0.0 Etot = -259.2316 EKtot = 252.7590 EPtot = -511.9906 BOND = 65.7634 ANGLE = 157.6216 DIHED = 157.9154 1-4 NB = 65.3383 1-4 EEL = 879.9230 VDWAALS = -100.5139 EELEC = -1435.6689 EGB = -302.3697 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 15251.000 TEMP(K) = 313.55 PRESS = 0.0 Etot = -257.9732 EKtot = 235.5263 EPtot = -493.4994 BOND = 69.3991 ANGLE = 165.9909 DIHED = 158.2649 1-4 NB = 61.7446 1-4 EEL = 873.0135 VDWAALS = -98.0153 EELEC = -1415.5429 EGB = -308.3541 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 101000 TIME(PS) = 15252.000 TEMP(K) = 320.10 PRESS = 0.0 Etot = -256.3903 EKtot = 240.4450 EPtot = -496.8353 BOND = 63.6637 ANGLE = 177.0800 DIHED = 156.7258 1-4 NB = 59.2381 1-4 EEL = 862.5238 VDWAALS = -98.6248 EELEC = -1410.5390 EGB = -306.9028 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 15253.000 TEMP(K) = 306.80 PRESS = 0.0 Etot = -260.6669 EKtot = 230.4585 EPtot = -491.1254 BOND = 73.5782 ANGLE = 179.2910 DIHED = 163.0161 1-4 NB = 57.2053 1-4 EEL = 879.2213 VDWAALS = -98.3237 EELEC = -1444.0037 EGB = -301.1099 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 102000 TIME(PS) = 15254.000 TEMP(K) = 322.01 PRESS = 0.0 Etot = -260.6938 EKtot = 241.8811 EPtot = -502.5749 BOND = 58.9584 ANGLE = 159.1708 DIHED = 157.2552 1-4 NB = 74.5061 1-4 EEL = 894.3567 VDWAALS = -101.0350 EELEC = -1441.4928 EGB = -304.2944 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 15255.000 TEMP(K) = 329.57 PRESS = 0.0 Etot = -258.1029 EKtot = 247.5576 EPtot = -505.6605 BOND = 66.4951 ANGLE = 165.9690 DIHED = 165.8264 1-4 NB = 65.7759 1-4 EEL = 866.6650 VDWAALS = -104.9989 EELEC = -1421.9158 EGB = -309.4772 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 103000 TIME(PS) = 15256.000 TEMP(K) = 329.06 PRESS = 0.0 Etot = -258.5853 EKtot = 247.1749 EPtot = -505.7602 BOND = 56.2336 ANGLE = 161.7295 DIHED = 160.2015 1-4 NB = 63.4874 1-4 EEL = 884.7364 VDWAALS = -94.8034 EELEC = -1441.7838 EGB = -295.5614 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 15257.000 TEMP(K) = 325.32 PRESS = 0.0 Etot = -259.0914 EKtot = 244.3677 EPtot = -503.4591 BOND = 62.6905 ANGLE = 163.2845 DIHED = 162.5854 1-4 NB = 62.8121 1-4 EEL = 866.0751 VDWAALS = -106.1282 EELEC = -1414.3754 EGB = -300.4031 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 104000 TIME(PS) = 15258.000 TEMP(K) = 320.00 PRESS = 0.0 Etot = -256.9153 EKtot = 240.3723 EPtot = -497.2876 BOND = 61.7659 ANGLE = 167.8302 DIHED = 156.7481 1-4 NB = 69.1736 1-4 EEL = 880.7504 VDWAALS = -92.8688 EELEC = -1432.7822 EGB = -307.9049 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 15259.000 TEMP(K) = 329.42 PRESS = 0.0 Etot = -259.2530 EKtot = 247.4488 EPtot = -506.7018 BOND = 70.7823 ANGLE = 163.0759 DIHED = 157.1261 1-4 NB = 65.3887 1-4 EEL = 877.5398 VDWAALS = -101.3293 EELEC = -1421.3393 EGB = -317.9461 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 105000 TIME(PS) = 15260.000 TEMP(K) = 298.44 PRESS = 0.0 Etot = -257.7477 EKtot = 224.1747 EPtot = -481.9224 BOND = 73.5262 ANGLE = 171.7986 DIHED = 158.2466 1-4 NB = 59.5063 1-4 EEL = 902.9378 VDWAALS = -101.0454 EELEC = -1432.0378 EGB = -314.8548 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 15261.000 TEMP(K) = 337.05 PRESS = 0.0 Etot = -255.5987 EKtot = 253.1763 EPtot = -508.7751 BOND = 63.2266 ANGLE = 167.0730 DIHED = 147.1583 1-4 NB = 62.5315 1-4 EEL = 873.1168 VDWAALS = -96.3595 EELEC = -1393.5057 EGB = -332.0161 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 106000 TIME(PS) = 15262.000 TEMP(K) = 332.02 PRESS = 0.0 Etot = -256.4777 EKtot = 249.3986 EPtot = -505.8763 BOND = 57.7773 ANGLE = 162.1171 DIHED = 160.3767 1-4 NB = 70.4731 1-4 EEL = 890.2190 VDWAALS = -110.5107 EELEC = -1406.6316 EGB = -329.6971 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 15263.000 TEMP(K) = 310.63 PRESS = 0.0 Etot = -252.4259 EKtot = 233.3318 EPtot = -485.7577 BOND = 63.7196 ANGLE = 190.8387 DIHED = 158.0149 1-4 NB = 58.6019 1-4 EEL = 869.7634 VDWAALS = -106.4251 EELEC = -1337.2609 EGB = -383.0103 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 107000 TIME(PS) = 15264.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -253.7385 EKtot = 240.0569 EPtot = -493.7953 BOND = 65.6060 ANGLE = 173.4309 DIHED = 153.2659 1-4 NB = 64.6955 1-4 EEL = 884.9860 VDWAALS = -105.4226 EELEC = -1411.5137 EGB = -318.8434 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 15265.000 TEMP(K) = 309.25 PRESS = 0.0 Etot = -254.9913 EKtot = 232.2948 EPtot = -487.2861 BOND = 65.9278 ANGLE = 179.5389 DIHED = 158.7523 1-4 NB = 61.1670 1-4 EEL = 856.1334 VDWAALS = -98.5101 EELEC = -1382.6800 EGB = -327.6155 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 108000 TIME(PS) = 15266.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -255.9697 EKtot