------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/03/2005 at 07:14:27 [-O]verwriting output File Assignments: | MDIN: equil7.in | MDOUT: equil7.out |INPCRD: equil6.rst | PARM: TC5b.prmtop |RESTRT: equil7.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil7.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 30-35ns &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 = 30050.000 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) = 30051.000 TEMP(K) = 315.59 PRESS = 0.0 Etot = -270.0368 EKtot = 237.0591 EPtot = -507.0959 BOND = 58.7410 ANGLE = 168.0543 DIHED = 157.7128 1-4 NB = 67.0517 1-4 EEL = 889.8469 VDWAALS = -113.3460 EELEC = -1435.8687 EGB = -299.2878 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) = 30052.000 TEMP(K) = 331.08 PRESS = 0.0 Etot = -267.9070 EKtot = 248.6901 EPtot = -516.5970 BOND = 63.6950 ANGLE = 163.4887 DIHED = 155.3161 1-4 NB = 61.9420 1-4 EEL = 894.1102 VDWAALS = -110.5902 EELEC = -1444.9071 EGB = -299.6517 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 30053.000 TEMP(K) = 335.34 PRESS = 0.0 Etot = -266.4248 EKtot = 251.8969 EPtot = -518.3217 BOND = 62.2926 ANGLE = 149.4563 DIHED = 162.9271 1-4 NB = 63.8159 1-4 EEL = 904.1735 VDWAALS = -118.5483 EELEC = -1449.6690 EGB = -292.7699 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) = 30054.000 TEMP(K) = 328.57 PRESS = 0.0 Etot = -269.6029 EKtot = 246.8090 EPtot = -516.4118 BOND = 54.9329 ANGLE = 162.8315 DIHED = 161.4199 1-4 NB = 65.8229 1-4 EEL = 884.0960 VDWAALS = -113.7002 EELEC = -1477.9857 EGB = -253.8292 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 30055.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -268.6134 EKtot = 240.0373 EPtot = -508.6507 BOND = 65.6243 ANGLE = 175.7611 DIHED = 155.6335 1-4 NB = 61.1084 1-4 EEL = 880.9468 VDWAALS = -130.0812 EELEC = -1411.9988 EGB = -305.6448 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) = 30056.000 TEMP(K) = 322.77 PRESS = 0.0 Etot = -271.8375 EKtot = 242.4496 EPtot = -514.2871 BOND = 70.6655 ANGLE = 156.9879 DIHED = 160.6462 1-4 NB = 62.7161 1-4 EEL = 887.8577 VDWAALS = -117.9552 EELEC = -1445.3966 EGB = -289.8086 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 30057.000 TEMP(K) = 313.74 PRESS = 0.0 Etot = -268.4780 EKtot = 235.6688 EPtot = -504.1467 BOND = 66.0506 ANGLE = 158.1186 DIHED = 163.9758 1-4 NB = 65.4824 1-4 EEL = 874.8470 VDWAALS = -111.0606 EELEC = -1401.3955 EGB = -320.1648 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) = 30058.000 TEMP(K) = 331.10 PRESS = 0.0 Etot = -269.4233 EKtot = 248.7095 EPtot = -518.1327 BOND = 75.0276 ANGLE = 155.4635 DIHED = 168.8563 1-4 NB = 60.1316 1-4 EEL = 862.9451 VDWAALS = -114.8667 EELEC = -1452.0114 EGB = -273.6789 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 30059.000 TEMP(K) = 320.42 PRESS = 0.0 Etot = -266.7286 EKtot = 240.6871 EPtot = -507.4157 BOND = 79.5013 ANGLE = 167.6119 DIHED = 150.2493 1-4 NB = 58.1124 1-4 EEL = 878.3174 VDWAALS = -120.6053 EELEC = -1429.6168 EGB = -290.9860 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) = 30060.000 TEMP(K) = 332.42 PRESS = 0.0 Etot = -269.1588 EKtot = 249.7031 EPtot = -518.8619 BOND = 58.1612 ANGLE = 178.5115 DIHED = 154.4824 1-4 NB = 63.5981 1-4 EEL = 871.0449 VDWAALS = -118.1968 EELEC = -1425.1451 EGB = -301.3181 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 30061.000 TEMP(K) = 323.95 PRESS = 0.0 Etot = -270.2308 EKtot = 243.3349 EPtot = -513.5657 BOND = 58.5811 ANGLE = 152.1884 DIHED = 158.0673 1-4 NB = 77.0397 1-4 EEL = 916.1078 VDWAALS = -121.6857 EELEC = -1478.1127 EGB = -275.7515 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) = 30062.000 TEMP(K) = 326.11 PRESS = 0.0 Etot = -267.8753 EKtot = 244.9580 EPtot = -512.8332 BOND = 65.6604 ANGLE = 157.4162 DIHED = 171.2842 1-4 NB = 66.5650 1-4 EEL = 869.8360 VDWAALS = -114.9062 EELEC = -1476.5300 EGB = -252.1589 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 30063.000 TEMP(K) = 330.75 PRESS = 0.0 Etot = -269.4151 EKtot = 248.4482 EPtot = -517.8633 BOND = 61.1494 ANGLE = 161.3535 DIHED = 161.8280 1-4 NB = 66.5627 1-4 EEL = 879.0953 VDWAALS = -117.5012 EELEC = -1437.6418 EGB = -292.7091 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) = 30064.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -269.2863 EKtot = 239.9085 EPtot = -509.1947 BOND = 56.5658 ANGLE = 184.5326 DIHED = 158.7527 1-4 NB = 63.4474 1-4 EEL = 880.0132 VDWAALS = -118.3705 EELEC = -1458.5242 EGB = -275.6118 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 30065.000 TEMP(K) = 315.94 PRESS = 0.0 Etot = -269.9303 EKtot = 237.3198 EPtot = -507.2501 BOND = 69.4265 ANGLE = 162.6191 DIHED = 163.4158 1-4 NB = 63.6011 1-4 EEL = 895.0218 VDWAALS = -114.5259 EELEC = -1467.6986 EGB = -279.1100 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) = 30066.000 TEMP(K) = 312.84 PRESS = 0.0 Etot = -268.0703 EKtot = 234.9908 EPtot = -503.0611 BOND = 63.3139 ANGLE = 183.7203 DIHED = 154.7631 1-4 NB = 58.5531 1-4 EEL = 879.1035 VDWAALS = -114.3688 EELEC = -1432.4084 EGB = -295.7379 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 30067.000 TEMP(K) = 344.99 PRESS = 0.0 Etot = -269.8774 EKtot = 259.1443 EPtot = -529.0217 BOND = 57.4357 ANGLE = 160.0883 DIHED = 149.9682 1-4 NB = 64.6271 1-4 EEL = 877.3016 VDWAALS = -117.2273 EELEC = -1426.7426 EGB = -294.4727 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) = 30068.000 TEMP(K) = 331.23 PRESS = 0.0 Etot = -267.4800 EKtot = 248.8096 EPtot = -516.2895 BOND = 62.2207 ANGLE = 173.0052 DIHED = 158.6646 1-4 NB = 61.4965 1-4 EEL = 869.6289 VDWAALS = -117.9574 EELEC = -1429.0980 EGB = -294.2500 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 30069.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -271.7484 EKtot = 228.5060 EPtot = -500.2544 BOND = 64.5475 ANGLE = 171.6215 DIHED = 167.7141 1-4 NB = 62.8636 1-4 EEL = 898.4200 VDWAALS = -124.1974 EELEC = -1415.1622 EGB = -326.0613 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) = 30070.000 TEMP(K) = 339.55 PRESS = 0.0 Etot = -269.9594 EKtot = 255.0564 EPtot = -525.0158 BOND = 59.0614 ANGLE = 173.2151 DIHED = 144.3365 1-4 NB = 58.8028 1-4 EEL = 884.0136 VDWAALS = -117.3931 EELEC = -1403.3473 EGB = -323.7049 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 30071.000 TEMP(K) = 340.03 PRESS = 0.0 Etot = -269.3163 EKtot = 255.4130 EPtot = -524.7293 BOND = 68.0012 ANGLE = 156.8368 DIHED = 150.5309 1-4 NB = 62.6648 1-4 EEL = 883.8399 VDWAALS = -118.4454 EELEC = -1421.6761 EGB = -306.4814 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) = 30072.000 TEMP(K) = 323.29 PRESS = 0.0 Etot = -270.7874 EKtot = 242.8424 EPtot = -513.6298 BOND = 67.7431 ANGLE = 162.0763 DIHED = 158.5689 1-4 NB = 62.6874 1-4 EEL = 865.1666 VDWAALS = -118.2131 EELEC = -1416.4468 EGB = -295.2122 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 30073.000 TEMP(K) = 314.03 PRESS = 0.0 Etot = -267.3528 EKtot = 235.8855 EPtot = -503.2382 BOND = 59.4962 ANGLE = 174.9510 DIHED = 154.8434 1-4 NB = 71.0081 1-4 EEL = 888.4563 VDWAALS = -115.6410 EELEC = -1453.0060 EGB = -283.3463 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) = 30074.000 TEMP(K) = 323.32 PRESS = 0.0 Etot = -269.7899 EKtot = 242.8632 EPtot = -512.6532 BOND = 70.9553 ANGLE = 173.2993 DIHED = 157.0483 1-4 NB = 61.4060 1-4 EEL = 882.6485 VDWAALS = -125.5317 EELEC = -1421.5023 EGB = -310.9766 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 30075.000 TEMP(K) = 326.28 PRESS = 0.0 Etot = -270.4618 EKtot = 245.0872 EPtot = -515.5490 BOND = 63.8474 ANGLE = 166.2150 DIHED = 158.9572 1-4 NB = 60.8545 1-4 EEL = 877.2547 VDWAALS = -119.0157 EELEC = -1416.1016 EGB = -307.5605 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) = 30076.000 TEMP(K) = 327.63 PRESS = 0.0 Etot = -269.9967 EKtot = 246.1027 EPtot = -516.0994 BOND = 65.2072 ANGLE = 162.6041 DIHED = 159.5715 1-4 NB = 66.7071 1-4 EEL = 871.8777 VDWAALS = -118.6808 EELEC = -1438.7478 EGB = -284.6384 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 30077.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -267.8407 EKtot = 226.3959 EPtot = -494.2366 BOND = 55.3169 ANGLE = 182.1350 DIHED = 160.8106 1-4 NB = 68.5124 1-4 EEL = 878.7091 VDWAALS = -115.5387 EELEC = -1427.3463 EGB = -296.8357 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) = 30078.000 TEMP(K) = 331.81 PRESS = 0.0 Etot = -269.0611 EKtot = 249.2410 EPtot = -518.3021 BOND = 61.0246 ANGLE = 177.4814 DIHED = 153.8782 1-4 NB = 63.4060 1-4 EEL = 871.5178 VDWAALS = -119.8397 EELEC = -1438.7624 EGB = -287.0079 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 30079.000 TEMP(K) = 336.38 PRESS = 0.0 Etot = -268.2337 EKtot = 252.6753 EPtot = -520.9090 BOND = 63.9649 ANGLE = 160.8729 DIHED = 155.7042 1-4 NB = 66.2182 1-4 EEL = 864.3881 VDWAALS = -124.3061 EELEC = -1402.5525 EGB = -305.1989 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) = 30080.000 TEMP(K) = 329.28 PRESS = 0.0 Etot = -266.9498 EKtot = 247.3377 EPtot = -514.2875 BOND = 70.8785 ANGLE = 161.9113 DIHED = 150.7335 1-4 NB = 64.2569 1-4 EEL = 897.8808 VDWAALS = -117.0432 EELEC = -1454.6248 EGB = -288.2804 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 30081.000 TEMP(K) = 334.27 PRESS = 0.0 Etot = -267.5693 EKtot = 251.0893 EPtot = -518.6586 BOND = 51.2319 ANGLE = 177.1462 DIHED = 157.0750 1-4 NB = 64.2431 1-4 EEL = 876.7443 VDWAALS = -119.9673 EELEC = -1441.4440 EGB = -283.6878 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) = 30082.000 TEMP(K) = 314.48 PRESS = 0.0 Etot = -269.1670 EKtot = 236.2274 EPtot = -505.3943 BOND = 73.2922 ANGLE = 158.8626 DIHED = 163.5426 1-4 NB = 62.0361 1-4 EEL = 883.4660 VDWAALS = -103.5053 EELEC = -1475.4983 EGB = -267.5904 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 30083.000 TEMP(K) = 334.04 PRESS = 0.0 Etot = -264.7963 EKtot = 250.9186 EPtot = -515.7149 BOND = 65.3100 ANGLE = 181.2299 DIHED = 144.3239 1-4 NB = 65.9645 1-4 EEL = 862.5841 VDWAALS = -110.1939 EELEC = -1444.1526 EGB = -280.7808 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) = 30084.000 TEMP(K) = 333.72 PRESS = 0.0 Etot = -268.5914 EKtot = 250.6759 EPtot = -519.2673 BOND = 58.1335 ANGLE = 178.3595 DIHED = 151.4626 1-4 NB = 61.3618 1-4 EEL = 877.7543 VDWAALS = -119.9197 EELEC = -1430.9383 EGB = -295.4809 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 30085.000 TEMP(K) = 307.46 PRESS = 0.0 Etot = -268.7629 EKtot = 230.9504 EPtot = -499.7134 BOND = 68.6043 ANGLE = 174.9116 DIHED = 160.3602 1-4 NB = 61.7097 1-4 EEL = 872.5057 VDWAALS = -111.3955 EELEC = -1444.5439 EGB = -281.8654 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) = 30086.000 TEMP(K) = 332.62 PRESS = 0.0 Etot = -266.4262 EKtot = 249.8483 EPtot = -516.2744 BOND = 67.4516 ANGLE = 167.4415 DIHED = 156.8908 1-4 NB = 59.5801 1-4 EEL = 875.1553 VDWAALS = -113.5719 EELEC = -1421.9802 EGB = -307.2416 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 30087.000 TEMP(K) = 334.92 PRESS = 0.0 Etot = -267.1515 EKtot = 251.5785 EPtot = -518.7300 BOND = 62.0176 ANGLE = 167.2651 DIHED = 159.2055 1-4 NB = 59.8678 1-4 EEL = 877.1986 VDWAALS = -117.0143 EELEC = -1438.7384 EGB = -288.5318 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) = 30088.000 TEMP(K) = 310.13 PRESS = 0.0 Etot = -269.0282 EKtot = 232.9599 EPtot = -501.9881 BOND = 64.2079 ANGLE = 172.6486 DIHED = 162.5165 1-4 NB = 62.9772 1-4 EEL = 889.4016 VDWAALS = -114.9750 EELEC = -1446.3716 EGB = -292.3933 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 30089.000 TEMP(K) = 323.47 PRESS = 0.0 Etot = -267.6534 EKtot = 242.9782 EPtot = -510.6316 BOND = 57.1536 ANGLE = 169.5187 DIHED = 158.6735 1-4 NB = 64.0429 1-4 EEL = 881.6258 VDWAALS = -114.4026 EELEC = -1436.9061 EGB = -290.3374 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) = 30090.000 TEMP(K) = 310.32 PRESS = 0.0 Etot = -267.8797 EKtot = 233.1022 EPtot = -500.9819 BOND = 68.6143 ANGLE = 171.4908 DIHED = 170.8566 1-4 NB = 64.0600 1-4 EEL = 879.6209 VDWAALS = -119.7346 EELEC = -1444.2816 EGB = -291.6083 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 30091.000 TEMP(K) = 321.59 PRESS = 0.0 Etot = -269.8320 EKtot = 241.5651 EPtot = -511.3971 BOND = 74.6543 ANGLE = 163.2954 DIHED = 152.6037 1-4 NB = 65.9097 1-4 EEL = 875.8321 VDWAALS = -119.5330 EELEC = -1441.9636 EGB = -282.1957 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) = 30092.000 TEMP(K) = 335.90 PRESS = 0.0 Etot = -271.3338 EKtot = 252.3133 EPtot = -523.6471 BOND = 56.5295 ANGLE = 168.7440 DIHED = 163.9840 1-4 NB = 62.7827 1-4 EEL = 884.3764 VDWAALS = -118.1609 EELEC = -1472.0510 EGB = -269.8520 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 30093.000 TEMP(K) = 340.62 PRESS = 0.0 Etot = -270.8836 EKtot = 255.8601 EPtot = -526.7436 BOND = 70.2856 ANGLE = 159.5734 DIHED = 161.7604 1-4 NB = 59.7916 1-4 EEL = 886.5672 VDWAALS = -115.0586 EELEC = -1477.4217 EGB = -272.2415 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) = 30094.000 TEMP(K) = 339.79 PRESS = 0.0 Etot = -268.6248 EKtot = 255.2391 EPtot = -523.8639 BOND = 60.5678 ANGLE = 157.9913 DIHED = 169.8628 1-4 NB = 61.2947 1-4 EEL = 866.3780 VDWAALS = -115.5374 EELEC = -1456.1540 EGB = -268.2671 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 30095.000 TEMP(K) = 323.81 PRESS = 0.0 Etot = -265.4760 EKtot = 243.2326 EPtot = -508.7086 BOND = 62.0567 ANGLE = 167.2459 DIHED = 149.0755 1-4 NB = 69.4524 1-4 EEL = 868.2681 VDWAALS = -115.8119 EELEC = -1450.5999 EGB = -258.3954 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) = 30096.000 TEMP(K) = 322.99 PRESS = 0.0 Etot = -269.5345 EKtot = 242.6189 EPtot = -512.1534 BOND = 62.1903 ANGLE = 178.7211 DIHED = 149.8666 1-4 NB = 67.1126 1-4 EEL = 882.7780 VDWAALS = -109.3432 EELEC = -1504.0626 EGB = -239.4163 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 30097.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -269.5574 EKtot = 239.9068 EPtot = -509.4643 BOND = 63.7996 ANGLE = 177.8751 DIHED = 156.0496 1-4 NB = 55.8389 1-4 EEL = 891.1470 VDWAALS = -115.8823 EELEC = -1479.4609 EGB = -258.8312 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) = 30098.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -271.4412 EKtot = 239.8031 EPtot = -511.2443 BOND = 60.2058 ANGLE = 157.4050 DIHED = 169.0479 1-4 NB = 64.6407 1-4 EEL = 877.7296 VDWAALS = -115.9041 EELEC = -1450.8611 EGB = -273.5082 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 30099.000 TEMP(K) = 326.07 PRESS = 0.0 Etot = -270.4855 EKtot = 244.9314 EPtot = -515.4169 BOND = 64.6452 ANGLE = 173.8338 DIHED = 147.2479 1-4 NB = 62.9420 1-4 EEL = 886.7690 VDWAALS = -115.1483 EELEC = -1467.4034 EGB = -268.3032 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) = 30100.000 TEMP(K) = 324.06 PRESS = 0.0 Etot = -274.0044 EKtot = 243.4230 EPtot = -517.4274 BOND = 57.3538 ANGLE = 166.7906 DIHED = 155.5990 1-4 NB = 64.5705 1-4 EEL = 896.3747 VDWAALS = -115.3246 EELEC = -1502.5534 EGB = -240.2380 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 30101.000 TEMP(K) = 338.86 PRESS = 0.0 Etot = -275.0738 EKtot = 254.5405 EPtot = -529.6143 BOND = 59.6627 ANGLE = 170.6717 DIHED = 152.2294 1-4 NB = 64.1365 1-4 EEL = 882.0411 VDWAALS = -118.6166 EELEC = -1501.6439 EGB = -238.0952 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) = 30102.000 TEMP(K) = 350.89 PRESS = 0.0 Etot = -271.7650 EKtot = 263.5756 EPtot = -535.3406 BOND = 50.6562 ANGLE = 166.6604 DIHED = 149.8097 1-4 NB = 65.3314 1-4 EEL = 875.8732 VDWAALS = -120.3048 EELEC = -1478.4211 EGB = -244.9456 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 30103.000 TEMP(K) = 334.17 PRESS = 0.0 Etot = -272.2632 EKtot = 251.0119 EPtot = -523.2751 BOND = 57.1685 ANGLE = 156.1133 DIHED = 160.3841 1-4 NB = 71.9733 1-4 EEL = 889.0643 VDWAALS = -114.4341 EELEC = -1486.6770 EGB = -256.8675 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) = 30104.000 TEMP(K) = 321.05 PRESS = 0.0 Etot = -272.7952 EKtot = 241.1602 EPtot = -513.9554 BOND = 62.1348 ANGLE = 169.0376 DIHED = 154.7662 1-4 NB = 63.9596 1-4 EEL = 869.8553 VDWAALS = -114.6437 EELEC = -1437.2900 EGB = -281.7753 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 30105.000 TEMP(K) = 333.36 PRESS = 0.0 Etot = -271.5527 EKtot = 250.4084 EPtot = -521.9610 BOND = 69.2945 ANGLE = 159.4149 DIHED = 162.0784 1-4 NB = 65.5499 1-4 EEL = 887.0515 VDWAALS = -116.4964 EELEC = -1501.0613 EGB = -247.7925 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) = 30106.000 TEMP(K) = 321.15 PRESS = 0.0 Etot = -270.9432 EKtot = 241.2365 EPtot = -512.1798 BOND = 68.8969 ANGLE = 160.0416 DIHED = 167.1031 1-4 NB = 70.0855 1-4 EEL = 901.0872 VDWAALS = -123.5871 EELEC = -1472.0448 EGB = -283.7621 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 30107.000 TEMP(K) = 322.52 PRESS = 0.0 Etot = -269.2541 EKtot = 242.2671 EPtot = -511.5211 BOND = 59.1429 ANGLE = 171.6900 DIHED = 165.0614 1-4 NB = 60.7266 1-4 EEL = 858.6749 VDWAALS = -113.5399 EELEC = -1395.6238 EGB = -317.6532 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) = 30108.000 TEMP(K) = 309.19 PRESS = 0.0 Etot = -268.2266 EKtot = 232.2483 EPtot = -500.4749 BOND = 63.6079 ANGLE = 175.9241 DIHED = 155.5137 1-4 NB = 62.2577 1-4 EEL = 862.7495 VDWAALS = -110.7959 EELEC = -1407.4217 EGB = -302.3103 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 30109.000 TEMP(K) = 327.83 PRESS = 0.0 Etot = -269.3316 EKtot = 246.2530 EPtot = -515.5846 BOND = 63.6057 ANGLE = 171.6051 DIHED = 147.3201 1-4 NB = 67.1382 1-4 EEL = 880.4212 VDWAALS = -117.0612 EELEC = -1442.3405 EGB = -286.2731 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) = 30110.000 TEMP(K) = 324.29 PRESS = 0.0 Etot = -268.3412 EKtot = 243.5951 EPtot = -511.9363 BOND = 61.0236 ANGLE = 168.1743 DIHED = 159.3679 1-4 NB = 59.5723 1-4 EEL = 880.4110 VDWAALS = -112.6324 EELEC = -1420.3556 EGB = -307.4975 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 30111.000 TEMP(K) = 329.58 PRESS = 0.0 Etot = -265.1507 EKtot = 247.5704 EPtot = -512.7211 BOND = 51.9805 ANGLE = 183.9414 DIHED = 150.4304 1-4 NB = 59.8791 1-4 EEL = 866.3318 VDWAALS = -116.8257 EELEC = -1403.6399 EGB = -304.8187 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) = 30112.000 TEMP(K) = 323.13 PRESS = 0.0 Etot = -267.2129 EKtot = 242.7212 EPtot = -509.9340 BOND = 53.2014 ANGLE = 170.3679 DIHED = 152.3733 1-4 NB = 65.8365 1-4 EEL = 869.5600 VDWAALS = -119.8141 EELEC = -1425.2183 EGB = -276.2408 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 30113.000 TEMP(K) = 312.65 PRESS = 0.0 Etot = -267.4742 EKtot = 234.8510 EPtot = -502.3251 BOND = 75.6264 ANGLE = 162.6434 DIHED = 160.4684 1-4 NB = 65.0219 1-4 EEL = 868.1041 VDWAALS = -118.0214 EELEC = -1383.9906 EGB = -332.1774 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) = 30114.000 TEMP(K) = 314.12 PRESS = 0.0 Etot = -265.5393 EKtot = 235.9528 EPtot = -501.4921 BOND = 65.6229 ANGLE = 171.5742 DIHED = 155.4023 1-4 NB = 59.5134 1-4 EEL = 887.6419 VDWAALS = -109.2025 EELEC = -1380.9467 EGB = -351.0976 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 30115.000 TEMP(K) = 327.54 PRESS = 0.0 Etot = -263.7413 EKtot = 246.0351 EPtot = -509.7764 BOND = 55.7236 ANGLE = 176.5117 DIHED = 140.2321 1-4 NB = 62.0292 1-4 EEL = 864.9115 VDWAALS = -111.8239 EELEC = -1320.4962 EGB = -376.8643 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) = 30116.000 TEMP(K) = 330.98 PRESS = 0.0 Etot = -263.6628 EKtot = 248.6202 EPtot = -512.2829 BOND = 57.8612 ANGLE = 164.8025 DIHED = 169.9803 1-4 NB = 61.7940 1-4 EEL = 881.0019 VDWAALS = -113.3847 EELEC = -1398.8470 EGB = -335.4911 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 30117.000 TEMP(K) = 328.20 PRESS = 0.0 Etot = -263.1544 EKtot = 246.5284 EPtot = -509.6828 BOND = 71.6865 ANGLE = 165.9031 DIHED = 160.8656 1-4 NB = 58.9459 1-4 EEL = 881.0358 VDWAALS = -109.6961 EELEC = -1399.5748 EGB = -338.8489 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) = 30118.000 TEMP(K) = 338.60 PRESS = 0.0 Etot = -262.4719 EKtot = 254.3425 EPtot = -516.8144 BOND = 52.5188 ANGLE = 159.1633 DIHED = 159.7328 1-4 NB = 64.7823 1-4 EEL = 879.7721 VDWAALS = -95.6119 EELEC = -1393.1579 EGB = -344.0139 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 30119.000 TEMP(K) = 331.43 PRESS = 0.0 Etot = -262.9781 EKtot = 248.9548 EPtot = -511.9329 BOND = 65.8090 ANGLE = 164.6100 DIHED = 157.3549 1-4 NB = 61.0996 1-4 EEL = 870.8740 VDWAALS = -108.9511 EELEC = -1335.8815 EGB = -386.8478 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) = 30120.000 TEMP(K) = 328.85 PRESS = 0.0 Etot = -260.4477 EKtot = 247.0205 EPtot = -507.4682 BOND = 55.2552 ANGLE = 179.1126 DIHED = 150.5382 1-4 NB = 64.9214 1-4 EEL = 883.7189 VDWAALS = -107.4696 EELEC = -1342.4636 EGB = -391.0814 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 30121.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -261.0553 EKtot = 261.7697 EPtot = -522.8250 BOND = 61.7917 ANGLE = 148.0840 DIHED = 159.2999 1-4 NB = 63.4634 1-4 EEL = 891.2173 VDWAALS = -110.4124 EELEC = -1348.4625 EGB = -387.8064 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) = 30122.000 TEMP(K) = 328.38 PRESS = 0.0 Etot = -260.8501 EKtot = 246.6652 EPtot = -507.5153 BOND = 68.0995 ANGLE = 165.8816 DIHED = 154.4618 1-4 NB = 62.7148 1-4 EEL = 874.1731 VDWAALS = -118.9939 EELEC = -1353.4121 EGB = -360.4403 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 30123.000 TEMP(K) = 338.59 PRESS = 0.0 Etot = -256.2551 EKtot = 254.3323 EPtot = -510.5874 BOND = 67.4295 ANGLE = 156.9859 DIHED = 156.4823 1-4 NB = 63.3932 1-4 EEL = 876.8186 VDWAALS = -103.6079 EELEC = -1376.9459 EGB = -351.1431 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) = 30124.000 TEMP(K) = 331.58 PRESS = 0.0 Etot = -260.8662 EKtot = 249.0672 EPtot = -509.9333 BOND = 69.9043 ANGLE = 155.3635 DIHED = 152.6782 1-4 NB = 65.9388 1-4 EEL = 877.0978 VDWAALS = -101.8996 EELEC = -1367.4125 EGB = -361.6039 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 30125.000 TEMP(K) = 322.44 PRESS = 0.0 Etot = -265.5225 EKtot = 242.2072 EPtot = -507.7296 BOND = 67.1967 ANGLE = 173.6471 DIHED = 154.0581 1-4 NB = 63.2470 1-4 EEL = 878.1614 VDWAALS = -115.0369 EELEC = -1342.7028 EGB = -386.3003 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) = 30126.000 TEMP(K) = 321.11 PRESS = 0.0 Etot = -258.2610 EKtot = 241.2066 EPtot = -499.4676 BOND = 55.0474 ANGLE = 155.1275 DIHED = 163.7183 1-4 NB = 61.6660 1-4 EEL = 898.6258 VDWAALS = -103.1744 EELEC = -1341.7769 EGB = -388.7014 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 30127.000 TEMP(K) = 323.30 PRESS = 0.0 Etot = -257.7881 EKtot = 242.8505 EPtot = -500.6385 BOND = 74.6378 ANGLE = 162.8668 DIHED = 155.2280 1-4 NB = 64.8118 1-4 EEL = 891.2172 VDWAALS = -111.0380 EELEC = -1372.4843 EGB = -365.8777 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) = 30128.000 TEMP(K) = 336.75 PRESS = 0.0 Etot = -258.4519 EKtot = 252.9562 EPtot = -511.4082 BOND = 58.8401 ANGLE = 168.0525 DIHED = 140.7926 1-4 NB = 64.0020 1-4 EEL = 880.8489 VDWAALS = -103.8048 EELEC = -1362.0532 EGB = -358.0862 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 30129.000 TEMP(K) = 332.54 PRESS = 0.0 Etot = -256.4146 EKtot = 249.7937 EPtot = -506.2083 BOND = 53.5377 ANGLE = 154.8472 DIHED = 160.7209 1-4 NB = 64.0857 1-4 EEL = 872.8743 VDWAALS = -98.4620 EELEC = -1335.7318 EGB = -378.0803 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) = 30130.000 TEMP(K) = 323.65 PRESS = 0.0 Etot = -260.0984 EKtot = 243.1106 EPtot = -503.2091 BOND = 57.9467 ANGLE = 176.1179 DIHED = 150.4914 1-4 NB = 65.6988 1-4 EEL = 876.3803 VDWAALS = -105.4121 EELEC = -1357.8145 EGB = -366.6175 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 30131.000 TEMP(K) = 328.86 PRESS = 0.0 Etot = -257.3177 EKtot = 247.0287 EPtot = -504.3464 BOND = 75.7566 ANGLE = 160.2242 DIHED = 152.6032 1-4 NB = 57.5887 1-4 EEL = 889.5611 VDWAALS = -108.1804 EELEC = -1356.0009 EGB = -375.8989 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) = 30132.000 TEMP(K) = 357.32 PRESS = 0.0 Etot = -258.8346 EKtot = 268.4063 EPtot = -527.2409 BOND = 67.2880 ANGLE = 156.5361 DIHED = 153.5964 1-4 NB = 58.9602 1-4 EEL = 877.2166 VDWAALS = -107.1621 EELEC = -1356.0742 EGB = -377.6018 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 30133.000 TEMP(K) = 314.40 PRESS = 0.0 Etot = -259.0517 EKtot = 236.1667 EPtot = -495.2184 BOND = 54.5971 ANGLE = 172.8242 DIHED = 150.1873 1-4 NB = 67.5605 1-4 EEL = 890.0252 VDWAALS = -100.9543 EELEC = -1338.3361 EGB = -391.1223 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) = 30134.000 TEMP(K) = 330.25 PRESS = 0.0 Etot = -260.1134 EKtot = 248.0685 EPtot = -508.1819 BOND = 58.1503 ANGLE = 155.5305 DIHED = 163.0400 1-4 NB = 66.7429 1-4 EEL = 881.1257 VDWAALS = -103.9416 EELEC = -1341.7638 EGB = -387.0659 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 30135.000 TEMP(K) = 329.87 PRESS = 0.0 Etot = -259.3752 EKtot = 247.7811 EPtot = -507.1562 BOND = 71.7996 ANGLE = 155.3202 DIHED = 154.1095 1-4 NB = 60.9718 1-4 EEL = 875.8277 VDWAALS = -106.3653 EELEC = -1323.5519 EGB = -395.2679 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) = 30136.000 TEMP(K) = 323.67 PRESS = 0.0 Etot = -262.4572 EKtot = 243.1247 EPtot = -505.5819 BOND = 57.9896 ANGLE = 182.3423 DIHED = 147.7010 1-4 NB = 61.4893 1-4 EEL = 877.7441 VDWAALS = -101.9844 EELEC = -1349.1571 EGB = -381.7069 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 30137.000 TEMP(K) = 309.62 PRESS = 0.0 Etot = -259.9280 EKtot = 232.5707 EPtot = -492.4987 BOND = 58.0598 ANGLE = 173.2600 DIHED = 153.5945 1-4 NB = 70.1615 1-4 EEL = 882.0003 VDWAALS = -104.2508 EELEC = -1346.8986 EGB = -378.4253 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) = 30138.000 TEMP(K) = 308.00 PRESS = 0.0 Etot = -262.2482 EKtot = 231.3600 EPtot = -493.6081 BOND = 65.7223 ANGLE = 173.8150 DIHED = 168.8855 1-4 NB = 62.0734 1-4 EEL = 862.7366 VDWAALS = -111.4278 EELEC = -1345.8424 EGB = -369.5707 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 30139.000 TEMP(K) = 333.15 PRESS = 0.0 Etot = -266.4692 EKtot = 250.2486 EPtot = -516.7178 BOND = 57.7446 ANGLE = 165.7015 DIHED = 149.0347 1-4 NB = 63.2378 1-4 EEL = 870.2352 VDWAALS = -114.5176 EELEC = -1325.6907 EGB = -382.4633 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) = 30140.000 TEMP(K) = 307.46 PRESS = 0.0 Etot = -262.5177 EKtot = 230.9504 EPtot = -493.4681 BOND = 74.1615 ANGLE = 178.5697 DIHED = 157.5119 1-4 NB = 56.8437 1-4 EEL = 864.2668 VDWAALS = -110.6855 EELEC = -1359.0359 EGB = -355.1003 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 30141.000 TEMP(K) = 312.61 PRESS = 0.0 Etot = -262.4559 EKtot = 234.8204 EPtot = -497.2763 BOND = 66.0488 ANGLE = 168.8974 DIHED = 157.7164 1-4 NB = 62.2744 1-4 EEL = 852.6951 VDWAALS = -106.9593 EELEC = -1343.6821 EGB = -354.2670 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) = 30142.000 TEMP(K) = 323.04 PRESS = 0.0 Etot = -263.4186 EKtot = 242.6527 EPtot = -506.0713 BOND = 66.3502 ANGLE = 164.0885 DIHED = 153.9833 1-4 NB = 62.5941 1-4 EEL = 871.0924 VDWAALS = -108.8168 EELEC = -1365.1867 EGB = -350.1762 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 30143.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -261.8846 EKtot = 239.7331 EPtot = -501.6178 BOND = 61.7726 ANGLE = 180.5140 DIHED = 142.9438 1-4 NB = 61.8384 1-4 EEL = 870.6897 VDWAALS = -100.5066 EELEC = -1356.0667 EGB = -362.8031 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) = 30144.000 TEMP(K) = 334.22 PRESS = 0.0 Etot = -261.1365 EKtot = 251.0550 EPtot = -512.1915 BOND = 62.5167 ANGLE = 160.1548 DIHED = 157.3672 1-4 NB = 66.2149 1-4 EEL = 877.4138 VDWAALS = -107.5713 EELEC = -1387.3815 EGB = -340.9062 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 30145.000 TEMP(K) = 315.66 PRESS = 0.0 Etot = -262.5464 EKtot = 237.1078 EPtot = -499.6542 BOND = 57.5027 ANGLE = 164.6986 DIHED = 153.6047 1-4 NB = 71.0423 1-4 EEL = 876.6720 VDWAALS = -98.9183 EELEC = -1378.6765 EGB = -345.5798 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) = 30146.000 TEMP(K) = 333.72 PRESS = 0.0 Etot = -260.5606 EKtot = 250.6754 EPtot = -511.2361 BOND = 58.0473 ANGLE = 162.9438 DIHED = 152.8595 1-4 NB = 62.0388 1-4 EEL = 891.8772 VDWAALS = -107.8436 EELEC = -1381.8109 EGB = -349.3481 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 30147.000 TEMP(K) = 341.58 PRESS = 0.0 Etot = -262.3149 EKtot = 256.5832 EPtot = -518.8981 BOND = 59.5670 ANGLE = 152.7106 DIHED = 156.0343 1-4 NB = 65.4538 1-4 EEL = 884.8656 VDWAALS = -108.2298 EELEC = -1357.4251 EGB = -371.8746 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) = 30148.000 TEMP(K) = 329.56 PRESS = 0.0 Etot = -265.5467 EKtot = 247.5547 EPtot = -513.1014 BOND = 61.0711 ANGLE = 158.4120 DIHED = 161.3564 1-4 NB = 63.2854 1-4 EEL = 867.8424 VDWAALS = -103.2246 EELEC = -1350.9271 EGB = -370.9169 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 30149.000 TEMP(K) = 336.55 PRESS = 0.0 Etot = -263.2637 EKtot = 252.8060 EPtot = -516.0697 BOND = 56.5860 ANGLE = 166.3926 DIHED = 151.0938 1-4 NB = 64.5262 1-4 EEL = 889.9133 VDWAALS = -105.7636 EELEC = -1377.9243 EGB = -360.8937 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) = 30150.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -261.5449 EKtot = 239.1853 EPtot = -500.7302 BOND = 75.3525 ANGLE = 175.7195 DIHED = 151.1081 1-4 NB = 61.1165 1-4 EEL = 852.3986 VDWAALS = -98.7663 EELEC = -1366.6125 EGB = -351.0466 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 30151.000 TEMP(K) = 334.04 PRESS = 0.0 Etot = -265.0565 EKtot = 250.9153 EPtot = -515.9718 BOND = 67.8475 ANGLE = 148.1551 DIHED = 159.9307 1-4 NB = 66.1854 1-4 EEL = 871.8107 VDWAALS = -101.7454 EELEC = -1386.3466 EGB = -341.8091 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) = 30152.000 TEMP(K) = 323.94 PRESS = 0.0 Etot = -263.3006 EKtot = 243.3279 EPtot = -506.6285 BOND = 69.6816 ANGLE = 167.5824 DIHED = 156.6625 1-4 NB = 60.6004 1-4 EEL = 862.5375 VDWAALS = -105.7987 EELEC = -1370.5777 EGB = -347.3164 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 30153.000 TEMP(K) = 340.11 PRESS = 0.0 Etot = -262.1743 EKtot = 255.4758 EPtot = -517.6501 BOND = 61.1054 ANGLE = 166.9403 DIHED = 156.4102 1-4 NB = 57.5444 1-4 EEL = 865.8055 VDWAALS = -109.0688 EELEC = -1353.6573 EGB = -362.7298 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) = 30154.000 TEMP(K) = 328.21 PRESS = 0.0 Etot = -263.0122 EKtot = 246.5380 EPtot = -509.5501 BOND = 58.4934 ANGLE = 167.7145 DIHED = 151.4282 1-4 NB = 66.2262 1-4 EEL = 878.5091 VDWAALS = -101.6683 EELEC = -1350.0148 EGB = -380.2385 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 30155.000 TEMP(K) = 330.08 PRESS = 0.0 Etot = -262.2231 EKtot = 247.9415 EPtot = -510.1646 BOND = 62.8877 ANGLE = 163.7837 DIHED = 161.4319 1-4 NB = 61.4816 1-4 EEL = 863.1042 VDWAALS = -103.0210 EELEC = -1340.4239 EGB = -379.4089 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) = 30156.000 TEMP(K) = 324.78 PRESS = 0.0 Etot = -262.4758 EKtot = 243.9579 EPtot = -506.4337 BOND = 54.6621 ANGLE = 157.6521 DIHED = 159.0931 1-4 NB = 69.6808 1-4 EEL = 895.6597 VDWAALS = -101.4070 EELEC = -1374.7362 EGB = -367.0384 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 30157.000 TEMP(K) = 330.52 PRESS = 0.0 Etot = -262.2263 EKtot = 248.2710 EPtot = -510.4974 BOND = 73.8397 ANGLE = 153.0209 DIHED = 155.6799 1-4 NB = 60.9047 1-4 EEL = 886.4799 VDWAALS = -109.0556 EELEC = -1347.8901 EGB = -383.4769 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) = 30158.000 TEMP(K) = 315.82 PRESS = 0.0 Etot = -261.6575 EKtot = 237.2345 EPtot = -498.8920 BOND = 61.8131 ANGLE = 177.8342 DIHED = 150.9263 1-4 NB = 65.2958 1-4 EEL = 859.9385 VDWAALS = -104.9032 EELEC = -1320.0362 EGB = -389.7604 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 30159.000 TEMP(K) = 327.54 PRESS = 0.0 Etot = -260.5775 EKtot = 246.0353 EPtot = -506.6127 BOND = 72.7196 ANGLE = 167.5308 DIHED = 154.3122 1-4 NB = 58.6328 1-4 EEL = 865.3526 VDWAALS = -107.3783 EELEC = -1345.2060 EGB = -372.5763 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) = 30160.000 TEMP(K) = 317.15 PRESS = 0.0 Etot = -261.0454 EKtot = 238.2293 EPtot = -499.2747 BOND = 62.3979 ANGLE = 170.4934 DIHED = 162.3165 1-4 NB = 62.7642 1-4 EEL = 881.8842 VDWAALS = -105.7763 EELEC = -1359.7192 EGB = -373.6353 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 30161.000 TEMP(K) = 323.90 PRESS = 0.0 Etot = -259.8317 EKtot = 243.3012 EPtot = -503.1329 BOND = 70.1297 ANGLE = 161.7389 DIHED = 160.2759 1-4 NB = 66.6060 1-4 EEL = 902.9871 VDWAALS = -105.2285 EELEC = -1389.0206 EGB = -370.6214 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) = 30162.000 TEMP(K) = 324.57 PRESS = 0.0 Etot = -260.9618 EKtot = 243.8038 EPtot = -504.7656 BOND = 64.1382 ANGLE = 152.2360 DIHED = 178.8269 1-4 NB = 58.4239 1-4 EEL = 873.2988 VDWAALS = -105.5426 EELEC = -1384.6096 EGB = -341.5372 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 30163.000 TEMP(K) = 322.67 PRESS = 0.0 Etot = -259.6881 EKtot = 242.3731 EPtot = -502.0612 BOND = 66.5564 ANGLE = 179.4032 DIHED = 149.4299 1-4 NB = 62.9731 1-4 EEL = 868.3574 VDWAALS = -105.7036 EELEC = -1362.5617 EGB = -360.5159 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) = 30164.000 TEMP(K) = 336.18 PRESS = 0.0 Etot = -261.2025 EKtot = 252.5243 EPtot = -513.7269 BOND = 57.0016 ANGLE = 151.1227 DIHED = 164.6897 1-4 NB = 61.5680 1-4 EEL = 900.7539 VDWAALS = -107.5831 EELEC = -1389.3728 EGB = -351.9068 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 30165.000 TEMP(K) = 323.55 PRESS = 0.0 Etot = -261.7138 EKtot = 243.0391 EPtot = -504.7530 BOND = 70.5523 ANGLE = 160.2541 DIHED = 161.1028 1-4 NB = 58.7046 1-4 EEL = 882.1618 VDWAALS = -94.0472 EELEC = -1387.8905 EGB = -355.5910 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) = 30166.000 TEMP(K) = 322.62 PRESS = 0.0 Etot = -262.4453 EKtot = 242.3409 EPtot = -504.7862 BOND = 77.7368 ANGLE = 174.5413 DIHED = 146.8582 1-4 NB = 55.6952 1-4 EEL = 867.4673 VDWAALS = -110.2297 EELEC = -1365.4412 EGB = -351.4141 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 30167.000 TEMP(K) = 330.65 PRESS = 0.0 Etot = -264.7887 EKtot = 248.3711 EPtot = -513.1598 BOND = 68.8659 ANGLE = 161.7869 DIHED = 147.0465 1-4 NB = 62.1124 1-4 EEL = 897.4958 VDWAALS = -102.7798 EELEC = -1378.1713 EGB = -369.5163 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) = 30168.000 TEMP(K) = 328.34 PRESS = 0.0 Etot = -265.5495 EKtot = 246.6323 EPtot = -512.1818 BOND = 66.7754 ANGLE = 152.4405 DIHED = 158.5384 1-4 NB = 66.2984 1-4 EEL = 884.5900 VDWAALS = -107.4927 EELEC = -1364.0510 EGB = -369.2808 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 30169.000 TEMP(K) = 330.55 PRESS = 0.0 Etot = -263.4778 EKtot = 248.2926 EPtot = -511.7704 BOND = 59.7711 ANGLE = 165.7453 DIHED = 151.1781 1-4 NB = 60.4507 1-4 EEL = 888.8705 VDWAALS = -106.9223 EELEC = -1353.9682 EGB = -376.8957 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) = 30170.000 TEMP(K) = 322.88 PRESS = 0.0 Etot = -260.0841 EKtot = 242.5377 EPtot = -502.6218 BOND = 59.2225 ANGLE = 162.1167 DIHED = 161.6324 1-4 NB = 64.0594 1-4 EEL = 905.2202 VDWAALS = -102.8106 EELEC = -1396.0546 EGB = -356.0079 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 30171.000 TEMP(K) = 315.94 PRESS = 0.0 Etot = -259.7243 EKtot = 237.3190 EPtot = -497.0433 BOND = 58.8229 ANGLE = 173.9353 DIHED = 147.4723 1-4 NB = 75.3958 1-4 EEL = 903.3493 VDWAALS = -109.1573 EELEC = -1391.9749 EGB = -354.8865 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) = 30172.000 TEMP(K) = 320.72 PRESS = 0.0 Etot = -260.8271 EKtot = 240.9130 EPtot = -501.7402 BOND = 72.4889 ANGLE = 156.1469 DIHED = 160.2161 1-4 NB = 67.7453 1-4 EEL = 892.5638 VDWAALS = -113.1122 EELEC = -1366.1378 EGB = -371.6511 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 30173.000 TEMP(K) = 306.94 PRESS = 0.0 Etot = -264.3434 EKtot = 230.5599 EPtot = -494.9033 BOND = 68.4689 ANGLE = 169.5181 DIHED = 162.9741 1-4 NB = 64.8803 1-4 EEL = 883.2218 VDWAALS = -114.8790 EELEC = -1379.5516 EGB = -349.5359 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) = 30174.000 TEMP(K) = 322.45 PRESS = 0.0 Etot = -264.2098 EKtot = 242.2116 EPtot = -506.4215 BOND = 62.7602 ANGLE = 178.3469 DIHED = 152.8578 1-4 NB = 63.4983 1-4 EEL = 881.2926 VDWAALS = -118.1588 EELEC = -1376.0588 EGB = -350.9596 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 30175.000 TEMP(K) = 346.42 PRESS = 0.0 Etot = -265.4490 EKtot = 260.2137 EPtot = -525.6627 BOND = 66.5525 ANGLE = 160.8916 DIHED = 148.9472 1-4 NB = 66.4153 1-4 EEL = 889.3472 VDWAALS = -111.2365 EELEC = -1379.9711 EGB = -366.6090 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) = 30176.000 TEMP(K) = 333.48 PRESS = 0.0 Etot = -265.4474 EKtot = 250.4949 EPtot = -515.9424 BOND = 57.6170 ANGLE = 154.3859 DIHED = 155.1989 1-4 NB = 65.4461 1-4 EEL = 886.8895 VDWAALS = -106.7343 EELEC = -1345.2075 EGB = -383.5380 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 30177.000 TEMP(K) = 315.52 PRESS = 0.0 Etot = -263.2542 EKtot = 237.0083 EPtot = -500.2625 BOND = 47.9546 ANGLE = 177.3891 DIHED = 157.4981 1-4 NB = 68.1284 1-4 EEL = 894.8611 VDWAALS = -111.0128 EELEC = -1335.7504 EGB = -399.3304 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) = 30178.000 TEMP(K) = 329.52 PRESS = 0.0 Etot = -264.3543 EKtot = 247.5182 EPtot = -511.8725 BOND = 70.8880 ANGLE = 162.8824 DIHED = 160.6964 1-4 NB = 63.3709 1-4 EEL = 879.4303 VDWAALS = -120.2532 EELEC = -1363.7839 EGB = -365.1033 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 30179.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -265.6646 EKtot = 239.1124 EPtot = -504.7771 BOND = 59.4133 ANGLE = 154.7503 DIHED = 164.5464 1-4 NB = 68.7782 1-4 EEL = 890.1161 VDWAALS = -113.9481 EELEC = -1359.4351 EGB = -368.9981 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) = 30180.000 TEMP(K) = 329.78 PRESS = 0.0 Etot = -267.2280 EKtot = 247.7175 EPtot = -514.9455 BOND = 49.9613 ANGLE = 187.2839 DIHED = 149.2455 1-4 NB = 68.5015 1-4 EEL = 880.3583 VDWAALS = -119.0851 EELEC = -1354.7339 EGB = -376.4770 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 30181.000 TEMP(K) = 325.54 PRESS = 0.0 Etot = -264.3138 EKtot = 244.5285 EPtot = -508.8423 BOND = 64.4134 ANGLE = 154.1070 DIHED = 155.4009 1-4 NB = 71.3377 1-4 EEL = 894.5463 VDWAALS = -107.3389 EELEC = -1383.9954 EGB = -357.3132 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) = 30182.000 TEMP(K) = 326.28 PRESS = 0.0 Etot = -267.5926 EKtot = 245.0849 EPtot = -512.6775 BOND = 62.4058 ANGLE = 159.6285 DIHED = 155.8915 1-4 NB = 63.2362 1-4 EEL = 885.5902 VDWAALS = -112.9113 EELEC = -1346.0017 EGB = -380.5167 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 30183.000 TEMP(K) = 319.84 PRESS = 0.0 Etot = -269.2302 EKtot = 240.2480 EPtot = -509.4782 BOND = 62.4330 ANGLE = 162.0314 DIHED = 158.0843 1-4 NB = 66.3731 1-4 EEL = 903.6326 VDWAALS = -112.5177 EELEC = -1380.4289 EGB = -369.0861 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) = 30184.000 TEMP(K) = 356.95 PRESS = 0.0 Etot = -268.5597 EKtot = 268.1242 EPtot = -536.6839 BOND = 64.0239 ANGLE = 141.1659 DIHED = 157.2844 1-4 NB = 65.0322 1-4 EEL = 895.3249 VDWAALS = -111.7536 EELEC = -1360.6803 EGB = -387.0812 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 30185.000 TEMP(K) = 324.31 PRESS = 0.0 Etot = -265.1230 EKtot = 243.6078 EPtot = -508.7308 BOND = 60.3033 ANGLE = 170.5851 DIHED = 161.8968 1-4 NB = 58.7575 1-4 EEL = 886.4117 VDWAALS = -114.6751 EELEC = -1350.3776 EGB = -381.6325 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) = 30186.000 TEMP(K) = 328.34 PRESS = 0.0 Etot = -263.8064 EKtot = 246.6334 EPtot = -510.4398 BOND = 68.1827 ANGLE = 166.3150 DIHED = 154.9974 1-4 NB = 64.3051 1-4 EEL = 877.6830 VDWAALS = -107.4048 EELEC = -1372.0749 EGB = -362.4434 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 30187.000 TEMP(K) = 337.45 PRESS = 0.0 Etot = -262.1920 EKtot = 253.4750 EPtot = -515.6670 BOND = 64.3816 ANGLE = 156.8046 DIHED = 154.8241 1-4 NB = 63.7405 1-4 EEL = 874.2166 VDWAALS = -115.7607 EELEC = -1334.7232 EGB = -379.1504 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) = 30188.000 TEMP(K) = 333.55 PRESS = 0.0 Etot = -263.8125 EKtot = 250.5523 EPtot = -514.3648 BOND = 68.0737 ANGLE = 147.1345 DIHED = 161.9749 1-4 NB = 64.9001 1-4 EEL = 896.0289 VDWAALS = -106.3547 EELEC = -1381.4023 EGB = -364.7199 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 30189.000 TEMP(K) = 328.48 PRESS = 0.0 Etot = -262.3717 EKtot = 246.7397 EPtot = -509.1115 BOND = 63.9173 ANGLE = 167.8830 DIHED = 143.9788 1-4 NB = 60.4862 1-4 EEL = 888.1518 VDWAALS = -107.1111 EELEC = -1358.9641 EGB = -367.4534 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) = 30190.000 TEMP(K) = 347.64 PRESS = 0.0 Etot = -263.2351 EKtot = 261.1345 EPtot = -524.3696 BOND = 56.9948 ANGLE = 161.3599 DIHED = 157.3032 1-4 NB = 62.5215 1-4 EEL = 876.9641 VDWAALS = -111.0412 EELEC = -1358.3075 EGB = -370.1645 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 30191.000 TEMP(K) = 333.82 PRESS = 0.0 Etot = -264.4073 EKtot = 250.7531 EPtot = -515.1604 BOND = 74.7839 ANGLE = 156.9655 DIHED = 158.9150 1-4 NB = 59.6189 1-4 EEL = 872.8543 VDWAALS = -113.3192 EELEC = -1382.5938 EGB = -342.3850 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) = 30192.000 TEMP(K) = 334.67 PRESS = 0.0 Etot = -265.1927 EKtot = 251.3882 EPtot = -516.5808 BOND = 70.0682 ANGLE = 156.1375 DIHED = 157.0430 1-4 NB = 64.4299 1-4 EEL = 885.4976 VDWAALS = -112.9965 EELEC = -1397.0050 EGB = -339.7556 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 30193.000 TEMP(K) = 325.70 PRESS = 0.0 Etot = -265.6280 EKtot = 244.6543 EPtot = -510.2822 BOND = 68.0850 ANGLE = 166.7081 DIHED = 158.9248 1-4 NB = 62.1280 1-4 EEL = 894.1560 VDWAALS = -119.5319 EELEC = -1390.2500 EGB = -350.5022 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) = 30194.000 TEMP(K) = 306.14 PRESS = 0.0 Etot = -268.0266 EKtot = 229.9575 EPtot = -497.9841 BOND = 66.6951 ANGLE = 179.7331 DIHED = 153.4470 1-4 NB = 60.0567 1-4 EEL = 879.3501 VDWAALS = -114.3866 EELEC = -1368.1643 EGB = -354.7153 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 30195.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -265.5059 EKtot = 239.7640 EPtot = -505.2699 BOND = 63.7973 ANGLE = 176.0694 DIHED = 155.4516 1-4 NB = 64.9602 1-4 EEL = 874.5442 VDWAALS = -108.8517 EELEC = -1367.7843 EGB = -363.4566 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) = 30196.000 TEMP(K) = 328.38 PRESS = 0.0 Etot = -264.2879 EKtot = 246.6685 EPtot = -510.9564 BOND = 59.3104 ANGLE = 177.0306 DIHED = 154.9356 1-4 NB = 61.5638 1-4 EEL = 882.5505 VDWAALS = -114.9664 EELEC = -1363.4900 EGB = -367.8909 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 30197.000 TEMP(K) = 328.67 PRESS = 0.0 Etot = -266.1546 EKtot = 246.8801 EPtot = -513.0347 BOND = 69.0884 ANGLE = 161.3810 DIHED = 165.1355 1-4 NB = 58.6141 1-4 EEL = 863.2145 VDWAALS = -116.1006 EELEC = -1349.3254 EGB = -365.0422 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) = 30198.000 TEMP(K) = 322.50 PRESS = 0.0 Etot = -265.5516 EKtot = 242.2502 EPtot = -507.8018 BOND = 57.5644 ANGLE = 164.9695 DIHED = 164.3461 1-4 NB = 64.9986 1-4 EEL = 892.7390 VDWAALS = -107.6196 EELEC = -1351.8216 EGB = -392.9782 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 30199.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -265.8726 EKtot = 239.8296 EPtot = -505.7022 BOND = 60.9179 ANGLE = 164.2605 DIHED = 163.2748 1-4 NB = 62.9445 1-4 EEL = 880.3084 VDWAALS = -106.9013 EELEC = -1342.6918 EGB = -387.8152 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) = 30200.000 TEMP(K) = 327.28 PRESS = 0.0 Etot = -264.8430 EKtot = 245.8363 EPtot = -510.6793 BOND = 63.0749 ANGLE = 154.8215 DIHED = 162.6423 1-4 NB = 61.6544 1-4 EEL = 885.4424 VDWAALS = -103.3374 EELEC = -1348.0715 EGB = -386.9059 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 30201.000 TEMP(K) = 332.84 PRESS = 0.0 Etot = -266.7188 EKtot = 250.0187 EPtot = -516.7375 BOND = 66.3637 ANGLE = 152.6903 DIHED = 159.6754 1-4 NB = 62.3719 1-4 EEL = 882.1074 VDWAALS = -114.7420 EELEC = -1349.8034 EGB = -375.4008 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) = 30202.000 TEMP(K) = 315.39 PRESS = 0.0 Etot = -264.6566 EKtot = 236.9055 EPtot = -501.5621 BOND = 68.6836 ANGLE = 160.7033 DIHED = 149.6575 1-4 NB = 62.2310 1-4 EEL = 890.2838 VDWAALS = -98.2113 EELEC = -1347.4665 EGB = -387.4435 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 30203.000 TEMP(K) = 322.72 PRESS = 0.0 Etot = -259.3297 EKtot = 242.4168 EPtot = -501.7465 BOND = 59.7620 ANGLE = 162.7559 DIHED = 160.5813 1-4 NB = 61.0945 1-4 EEL = 889.7203 VDWAALS = -100.9850 EELEC = -1347.6457 EGB = -387.0297 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) = 30204.000 TEMP(K) = 306.06 PRESS = 0.0 Etot = -258.3329 EKtot = 229.8995 EPtot = -488.2325 BOND = 63.4495 ANGLE = 170.1063 DIHED = 151.5001 1-4 NB = 69.2438 1-4 EEL = 895.8070 VDWAALS = -106.2115 EELEC = -1372.5847 EGB = -359.5431 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 30205.000 TEMP(K) = 324.04 PRESS = 0.0 Etot = -257.0063 EKtot = 243.4035 EPtot = -500.4098 BOND = 67.9353 ANGLE = 168.7462 DIHED = 154.2434 1-4 NB = 67.9091 1-4 EEL = 891.3083 VDWAALS = -105.7901 EELEC = -1363.1078 EGB = -381.6543 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 = 78000 TIME(PS) = 30206.000 TEMP(K) = 338.24 PRESS = 0.0 Etot = -263.3376 EKtot = 254.0706 EPtot = -517.4083 BOND = 63.4588 ANGLE = 168.5581 DIHED = 148.2886 1-4 NB = 63.4467 1-4 EEL = 880.6083 VDWAALS = -102.6538 EELEC = -1348.2721 EGB = -390.8429 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 30207.000 TEMP(K) = 332.01 PRESS = 0.0 Etot = -263.7985 EKtot = 249.3919 EPtot = -513.1904 BOND = 76.7736 ANGLE = 155.0371 DIHED = 147.8657 1-4 NB = 65.4350 1-4 EEL = 879.1103 VDWAALS = -108.3492 EELEC = -1361.2249 EGB = -367.8380 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) = 30208.000 TEMP(K) = 314.50 PRESS = 0.0 Etot = -262.1056 EKtot = 236.2372 EPtot = -498.3428 BOND = 66.7917 ANGLE = 179.2379 DIHED = 143.9102 1-4 NB = 63.5763 1-4 EEL = 875.9058 VDWAALS = -112.4090 EELEC = -1338.0525 EGB = -377.3032 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 30209.000 TEMP(K) = 326.80 PRESS = 0.0 Etot = -266.1422 EKtot = 245.4779 EPtot = -511.6201 BOND = 62.3496 ANGLE = 159.4898 DIHED = 163.6830 1-4 NB = 68.0134 1-4 EEL = 907.0076 VDWAALS = -119.3643 EELEC = -1386.8976 EGB = -365.9015 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) = 30210.000 TEMP(K) = 345.31 PRESS = 0.0 Etot = -264.3456 EKtot = 259.3831 EPtot = -523.7287 BOND = 57.4697 ANGLE = 158.2735 DIHED = 147.6690 1-4 NB = 67.1833 1-4 EEL = 893.4346 VDWAALS = -110.0707 EELEC = -1371.1593 EGB = -366.5289 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 30211.000 TEMP(K) = 337.43 PRESS = 0.0 Etot = -265.7910 EKtot = 253.4663 EPtot = -519.2573 BOND = 64.4878 ANGLE = 156.2003 DIHED = 147.6278 1-4 NB = 63.9902 1-4 EEL = 873.6580 VDWAALS = -102.3957 EELEC = -1348.5201 EGB = -374.3056 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) = 30212.000 TEMP(K) = 306.75 PRESS = 0.0 Etot = -260.8098 EKtot = 230.4200 EPtot = -491.2299 BOND = 63.6469 ANGLE = 166.8561 DIHED = 160.6394 1-4 NB = 62.2845 1-4 EEL = 887.1598 VDWAALS = -105.1859 EELEC = -1346.5141 EGB = -380.1165 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 30213.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -261.8471 EKtot = 239.9692 EPtot = -501.8163 BOND = 63.6229 ANGLE = 172.2597 DIHED = 152.7485 1-4 NB = 62.2254 1-4 EEL = 893.9332 VDWAALS = -101.4399 EELEC = -1357.8209 EGB = -387.3452 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) = 30214.000 TEMP(K) = 339.35 PRESS = 0.0 Etot = -261.4286 EKtot = 254.9079 EPtot = -516.3365 BOND = 56.3474 ANGLE = 160.9975 DIHED = 153.4251 1-4 NB = 64.2842 1-4 EEL = 882.3230 VDWAALS = -101.6773 EELEC = -1348.5520 EGB = -383.4844 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 30215.000 TEMP(K) = 324.50 PRESS = 0.0 Etot = -261.2481 EKtot = 243.7501 EPtot = -504.9982 BOND = 56.9904 ANGLE = 168.9025 DIHED = 156.0537 1-4 NB = 60.8347 1-4 EEL = 877.5892 VDWAALS = -106.5271 EELEC = -1357.4232 EGB = -361.4184 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) = 30216.000 TEMP(K) = 309.68 PRESS = 0.0 Etot = -259.9698 EKtot = 232.6211 EPtot = -492.5909 BOND = 88.7741 ANGLE = 163.9717 DIHED = 152.8670 1-4 NB = 59.1546 1-4 EEL = 864.9366 VDWAALS = -101.2953 EELEC = -1368.5883 EGB = -352.4114 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 30217.000 TEMP(K) = 334.42 PRESS = 0.0 Etot = -265.9996 EKtot = 251.2010 EPtot = -517.2007 BOND = 56.1261 ANGLE = 165.1311 DIHED = 155.2495 1-4 NB = 64.5437 1-4 EEL = 896.5725 VDWAALS = -113.4643 EELEC = -1355.5890 EGB = -385.7703 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) = 30218.000 TEMP(K) = 320.53 PRESS = 0.0 Etot = -263.8473 EKtot = 240.7706 EPtot = -504.6179 BOND = 59.7734 ANGLE = 159.9506 DIHED = 158.2996 1-4 NB = 66.5129 1-4 EEL = 887.7122 VDWAALS = -100.4528 EELEC = -1377.1403 EGB = -359.2735 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 30219.000 TEMP(K) = 327.64 PRESS = 0.0 Etot = -262.9071 EKtot = 246.1095 EPtot = -509.0166 BOND = 68.1751 ANGLE = 170.1603 DIHED = 151.7881 1-4 NB = 62.5504 1-4 EEL = 882.7663 VDWAALS = -109.6757 EELEC = -1369.4988 EGB = -365.2824 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) = 30220.000 TEMP(K) = 321.93 PRESS = 0.0 Etot = -264.5959 EKtot = 241.8232 EPtot = -506.4191 BOND = 61.0314 ANGLE = 161.3701 DIHED = 160.6832 1-4 NB = 65.0124 1-4 EEL = 884.2228 VDWAALS = -112.1131 EELEC = -1338.5614 EGB = -388.0645 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 30221.000 TEMP(K) = 324.14 PRESS = 0.0 Etot = -264.1435 EKtot = 243.4781 EPtot = -507.6216 BOND = 61.4585 ANGLE = 160.6748 DIHED = 151.7297 1-4 NB = 67.4166 1-4 EEL = 898.2457 VDWAALS = -106.9297 EELEC = -1366.7857 EGB = -373.4314 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) = 30222.000 TEMP(K) = 308.91 PRESS = 0.0 Etot = -259.6934 EKtot = 232.0402 EPtot = -491.7336 BOND = 77.1181 ANGLE = 166.1348 DIHED = 146.2335 1-4 NB = 70.2048 1-4 EEL = 881.7899 VDWAALS = -99.8309 EELEC = -1345.1514 EGB = -388.2324 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 30223.000 TEMP(K) = 336.73 PRESS = 0.0 Etot = -263.6222 EKtot = 252.9368 EPtot = -516.5590 BOND = 73.9108 ANGLE = 166.8265 DIHED = 146.3528 1-4 NB = 56.1394 1-4 EEL = 859.3115 VDWAALS = -111.1495 EELEC = -1312.8096 EGB = -395.1409 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) = 30224.000 TEMP(K) = 328.14 PRESS = 0.0 Etot = -260.9880 EKtot = 246.4818 EPtot = -507.4698 BOND = 65.8093 ANGLE = 157.6392 DIHED = 155.2359 1-4 NB = 61.4664 1-4 EEL = 883.7305 VDWAALS = -109.3483 EELEC = -1327.3381 EGB = -394.6646 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 30225.000 TEMP(K) = 335.87 PRESS = 0.0 Etot = -263.3199 EKtot = 252.2905 EPtot = -515.6104 BOND = 68.0744 ANGLE = 166.3190 DIHED = 155.3607 1-4 NB = 60.0162 1-4 EEL = 886.0069 VDWAALS = -111.5857 EELEC = -1367.7820 EGB = -372.0199 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) = 30226.000 TEMP(K) = 327.34 PRESS = 0.0 Etot = -261.7585 EKtot = 245.8879 EPtot = -507.6464 BOND = 80.2323 ANGLE = 162.0676 DIHED = 154.9612 1-4 NB = 54.5861 1-4 EEL = 883.2761 VDWAALS = -114.0102 EELEC = -1352.6355 EGB = -376.1241 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 30227.000 TEMP(K) = 338.52 PRESS = 0.0 Etot = -259.8347 EKtot = 254.2819 EPtot = -514.1165 BOND = 71.6594 ANGLE = 159.8594 DIHED = 153.6281 1-4 NB = 57.0764 1-4 EEL = 877.9755 VDWAALS = -108.2856 EELEC = -1364.4593 EGB = -361.5704 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) = 30228.000 TEMP(K) = 330.08 PRESS = 0.0 Etot = -262.8249 EKtot = 247.9442 EPtot = -510.7692 BOND = 70.7435 ANGLE = 166.2133 DIHED = 158.4459 1-4 NB = 59.0807 1-4 EEL = 890.2775 VDWAALS = -105.7946 EELEC = -1362.2289 EGB = -387.5065 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 30229.000 TEMP(K) = 314.16 PRESS = 0.0 Etot = -264.4808 EKtot = 235.9812 EPtot = -500.4621 BOND = 67.6873 ANGLE = 172.1620 DIHED = 148.0807 1-4 NB = 64.9554 1-4 EEL = 878.7420 VDWAALS = -99.8964 EELEC = -1326.5949 EGB = -405.5981 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) = 30230.000 TEMP(K) = 313.77 PRESS = 0.0 Etot = -259.5227 EKtot = 235.6938 EPtot = -495.2165 BOND = 67.4731 ANGLE = 175.8651 DIHED = 151.4779 1-4 NB = 62.1638 1-4 EEL = 891.7614 VDWAALS = -101.2381 EELEC = -1350.1898 EGB = -392.5298 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 30231.000 TEMP(K) = 316.89 PRESS = 0.0 Etot = -258.1577 EKtot = 238.0340 EPtot = -496.1916 BOND = 75.1899 ANGLE = 170.4719 DIHED = 146.9656 1-4 NB = 61.3904 1-4 EEL = 890.2753 VDWAALS = -104.4340 EELEC = -1348.9468 EGB = -387.1039 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) = 30232.000 TEMP(K) = 327.98 PRESS = 0.0 Etot = -258.0808 EKtot = 246.3652 EPtot = -504.4460 BOND = 65.8602 ANGLE = 170.3431 DIHED = 146.8242 1-4 NB = 60.0118 1-4 EEL = 881.2868 VDWAALS = -96.8685 EELEC = -1373.7781 EGB = -358.1256 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 30233.000 TEMP(K) = 317.79 PRESS = 0.0 Etot = -255.7723 EKtot = 238.7105 EPtot = -494.4827 BOND = 60.6298 ANGLE = 169.4764 DIHED = 159.8599 1-4 NB = 62.6035 1-4 EEL = 873.9087 VDWAALS = -103.0062 EELEC = -1361.2609 EGB = -356.6937 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) = 30234.000 TEMP(K) = 321.58 PRESS = 0.0 Etot = -259.9743 EKtot = 241.5587 EPtot = -501.5330 BOND = 62.7922 ANGLE = 160.5069 DIHED = 162.8138 1-4 NB = 67.6930 1-4 EEL = 895.3983 VDWAALS = -107.3543 EELEC = -1388.7226 EGB = -354.6605 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 30235.000 TEMP(K) = 312.73 PRESS = 0.0 Etot = -260.1681 EKtot = 234.9090 EPtot = -495.0771 BOND = 64.1795 ANGLE = 173.3377 DIHED = 159.1663 1-4 NB = 64.8581 1-4 EEL = 902.6662 VDWAALS = -108.6195 EELEC = -1405.0581 EGB = -345.6074 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) = 30236.000 TEMP(K) = 311.58 PRESS = 0.0 Etot = -258.6345 EKtot = 234.0452 EPtot = -492.6797 BOND = 65.2571 ANGLE = 159.4653 DIHED = 159.9425 1-4 NB = 67.5821 1-4 EEL = 892.8174 VDWAALS = -107.1330 EELEC = -1378.7812 EGB = -351.8299 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 30237.000 TEMP(K) = 334.03 PRESS = 0.0 Etot = -254.9274 EKtot = 250.9083 EPtot = -505.8357 BOND = 69.2347 ANGLE = 148.8485 DIHED = 163.4444 1-4 NB = 60.1385 1-4 EEL = 873.2185 VDWAALS = -108.8606 EELEC = -1329.0497 EGB = -382.8099 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) = 30238.000 TEMP(K) = 332.44 PRESS = 0.0 Etot = -252.8934 EKtot = 249.7178 EPtot = -502.6112 BOND = 77.0084 ANGLE = 148.2666 DIHED = 157.1645 1-4 NB = 64.8723 1-4 EEL = 883.4672 VDWAALS = -105.1481 EELEC = -1329.3240 EGB = -398.9181 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 30239.000 TEMP(K) = 335.27 PRESS = 0.0 Etot = -250.4583 EKtot = 251.8378 EPtot = -502.2961 BOND = 63.0667 ANGLE = 165.6382 DIHED = 155.3995 1-4 NB = 60.5460 1-4 EEL = 888.0088 VDWAALS = -102.4175 EELEC = -1337.9574 EGB = -394.5804 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) = 30240.000 TEMP(K) = 323.77 PRESS = 0.0 Etot = -252.4356 EKtot = 243.2040 EPtot = -495.6396 BOND = 59.9058 ANGLE = 161.1982 DIHED = 158.1978 1-4 NB = 66.3872 1-4 EEL = 893.1346 VDWAALS = -98.2020 EELEC = -1358.7749 EGB = -377.4862 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 30241.000 TEMP(K) = 330.23 PRESS = 0.0 Etot = -254.6677 EKtot = 248.0568 EPtot = -502.7245 BOND = 57.7513 ANGLE = 166.9782 DIHED = 149.5268 1-4 NB = 68.9404 1-4 EEL = 903.1265 VDWAALS = -105.8449 EELEC = -1363.6301 EGB = -379.5727 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) = 30242.000 TEMP(K) = 342.78 PRESS = 0.0 Etot = -253.3483 EKtot = 257.4803 EPtot = -510.8286 BOND = 57.5972 ANGLE = 165.6133 DIHED = 154.6937 1-4 NB = 60.1570 1-4 EEL = 879.3628 VDWAALS = -105.4024 EELEC = -1330.7872 EGB = -392.0630 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 30243.000 TEMP(K) = 329.49 PRESS = 0.0 Etot = -257.9201 EKtot = 247.5019 EPtot = -505.4219 BOND = 71.1064 ANGLE = 159.7119 DIHED = 161.9094 1-4 NB = 60.2424 1-4 EEL = 889.4291 VDWAALS = -116.5826 EELEC = -1342.6383 EGB = -388.6002 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) = 30244.000 TEMP(K) = 323.42 PRESS = 0.0 Etot = -257.4811 EKtot = 242.9377 EPtot = -500.4188 BOND = 70.5246 ANGLE = 179.8817 DIHED = 157.8665 1-4 NB = 58.1709 1-4 EEL = 866.1908 VDWAALS = -115.1421 EELEC = -1313.6822 EGB = -404.2292 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 30245.000 TEMP(K) = 329.84 PRESS = 0.0 Etot = -259.6731 EKtot = 247.7604 EPtot = -507.4335 BOND = 69.8664 ANGLE = 158.0502 DIHED = 158.0108 1-4 NB = 61.3825 1-4 EEL = 884.2368 VDWAALS = -109.3955 EELEC = -1314.6679 EGB = -414.9168 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) = 30246.000 TEMP(K) = 319.85 PRESS = 0.0 Etot = -258.3892 EKtot = 240.2559 EPtot = -498.6451 BOND = 63.2983 ANGLE = 171.4583 DIHED = 156.6831 1-4 NB = 61.6842 1-4 EEL = 885.0274 VDWAALS = -103.4783 EELEC = -1327.7155 EGB = -405.6025 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 30247.000 TEMP(K) = 340.23 PRESS = 0.0 Etot = -257.8926 EKtot = 255.5701 EPtot = -513.4627 BOND = 65.7059 ANGLE = 171.9115 DIHED = 140.8187 1-4 NB = 59.0881 1-4 EEL = 890.4046 VDWAALS = -101.7916 EELEC = -1356.7185 EGB = -382.8813 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) = 30248.000 TEMP(K) = 316.26 PRESS = 0.0 Etot = -257.4352 EKtot = 237.5634 EPtot = -494.9986 BOND = 65.9617 ANGLE = 174.0773 DIHED = 146.7992 1-4 NB = 63.5964 1-4 EEL = 887.6658 VDWAALS = -103.5467 EELEC = -1314.1453 EGB = -415.4070 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 30249.000 TEMP(K) = 324.48 PRESS = 0.0 Etot = -255.4329 EKtot = 243.7321 EPtot = -499.1650 BOND = 68.6128 ANGLE = 170.7081 DIHED = 145.7826 1-4 NB = 61.3089 1-4 EEL = 885.0666 VDWAALS = -100.9099 EELEC = -1319.6660 EGB = -410.0681 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) = 30250.000 TEMP(K) = 334.76 PRESS = 0.0 Etot = -254.1256 EKtot = 251.4585 EPtot = -505.5841 BOND = 68.5648 ANGLE = 152.3730 DIHED = 163.9123 1-4 NB = 61.8889 1-4 EEL = 883.2612 VDWAALS = -101.2220 EELEC = -1313.8931 EGB = -420.4691 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 30251.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -254.6419 EKtot = 239.9662 EPtot = -494.6082 BOND = 58.6068 ANGLE = 172.9610 DIHED = 159.0091 1-4 NB = 62.9491 1-4 EEL = 895.7286 VDWAALS = -105.3258 EELEC = -1343.3862 EGB = -395.1509 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) = 30252.000 TEMP(K) = 312.55 PRESS = 0.0 Etot = -255.4316 EKtot = 234.7711 EPtot = -490.2027 BOND = 64.9152 ANGLE = 182.1965 DIHED = 155.9722 1-4 NB = 62.1562 1-4 EEL = 900.8746 VDWAALS = -107.8682 EELEC = -1363.4420 EGB = -385.0071 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 30253.000 TEMP(K) = 340.70 PRESS = 0.0 Etot = -253.9248 EKtot = 255.9168 EPtot = -509.8416 BOND = 69.0600 ANGLE = 159.3194 DIHED = 153.9811 1-4 NB = 60.1400 1-4 EEL = 895.6959 VDWAALS = -107.5512 EELEC = -1359.1246 EGB = -381.3622 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) = 30254.000 TEMP(K) = 322.49 PRESS = 0.0 Etot = -253.9521 EKtot = 242.2406 EPtot = -496.1926 BOND = 73.0227 ANGLE = 142.3588 DIHED = 171.7619 1-4 NB = 62.2926 1-4 EEL = 889.6685 VDWAALS = -100.2110 EELEC = -1343.0064 EGB = -392.0797 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 30255.000 TEMP(K) = 333.75 PRESS = 0.0 Etot = -252.1292 EKtot = 250.6973 EPtot = -502.8265 BOND = 64.5995 ANGLE = 154.6286 DIHED = 160.2657 1-4 NB = 60.5396 1-4 EEL = 893.6409 VDWAALS = -100.9991 EELEC = -1332.7882 EGB = -402.7135 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) = 30256.000 TEMP(K) = 335.56 PRESS = 0.0 Etot = -255.7626 EKtot = 252.0622 EPtot = -507.8248 BOND = 69.4402 ANGLE = 158.6806 DIHED = 147.5408 1-4 NB = 62.9529 1-4 EEL = 909.1626 VDWAALS = -108.2972 EELEC = -1348.1649 EGB = -399.1398 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 30257.000 TEMP(K) = 326.74 PRESS = 0.0 Etot = -257.0633 EKtot = 245.4328 EPtot = -502.4962 BOND = 66.2743 ANGLE = 162.9647 DIHED = 157.0557 1-4 NB = 64.8213 1-4 EEL = 898.6721 VDWAALS = -104.8872 EELEC = -1350.6357 EGB = -396.7615 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) = 30258.000 TEMP(K) = 325.80 PRESS = 0.0 Etot = -254.6806 EKtot = 244.7268 EPtot = -499.4074 BOND = 70.1096 ANGLE = 162.7262 DIHED = 158.9933 1-4 NB = 65.0016 1-4 EEL = 884.9755 VDWAALS = -113.4940 EELEC = -1356.1012 EGB = -371.6184 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 30259.000 TEMP(K) = 293.90 PRESS = 0.0 Etot = -253.5672 EKtot = 220.7654 EPtot = -474.3326 BOND = 74.0811 ANGLE = 177.4824 DIHED = 159.9510 1-4 NB = 65.5786 1-4 EEL = 880.8299 VDWAALS = -105.5348 EELEC = -1349.3691 EGB = -377.3516 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) = 30260.000 TEMP(K) = 311.64 PRESS = 0.0 Etot = -255.3760 EKtot = 234.0890 EPtot = -489.4650 BOND = 61.3438 ANGLE = 176.3062 DIHED = 162.6368 1-4 NB = 57.3609 1-4 EEL = 870.1299 VDWAALS = -107.0724 EELEC = -1303.6440 EGB = -406.5263 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 30261.000 TEMP(K) = 328.89 PRESS = 0.0 Etot = -253.6856 EKtot = 247.0462 EPtot = -500.7318 BOND = 65.7245 ANGLE = 158.5701 DIHED = 158.5546 1-4 NB = 64.2803 1-4 EEL = 899.3925 VDWAALS = -104.9555 EELEC = -1346.5894 EGB = -395.7088 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 = 106000 TIME(PS) = 30262.000 TEMP(K) = 326.96 PRESS = 0.0 Etot = -251.8052 EKtot = 245.6018 EPtot = -497.4070 BOND = 58.5268 ANGLE = 160.6884 DIHED = 153.1148 1-4 NB = 70.9209 1-4 EEL = 893.1019 VDWAALS = -103.5183 EELEC = -1329.0151 EGB = -401.2265 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 30263.000 TEMP(K) = 329.84 PRESS = 0.0 Etot = -254.3391 EKtot = 247.7592 EPtot = -502.0984 BOND = 59.5046 ANGLE = 165.3265 DIHED = 159.3275 1-4 NB = 60.1141 1-4 EEL = 894.9008 VDWAALS = -101.1074 EELEC = -1330.3715 EGB = -409.7931 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) = 30264.000 TEMP(K) = 312.56 PRESS = 0.0 Etot = -256.6593 EKtot = 234.7808 EPtot = -491.4401 BOND = 62.3576 ANGLE = 164.1089 DIHED = 170.3298 1-4 NB = 56.8492 1-4 EEL = 895.6472 VDWAALS = -94.9035 EELEC = -1360.9835 EGB = -384.8460 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 30265.000 TEMP(K) = 342.49 PRESS = 0.0 Etot = -258.1569 EKtot = 257.2676 EPtot = -515.4245 BOND = 63.7938 ANGLE = 150.4010 DIHED = 160.3848 1-4 NB = 67.8262 1-4 EEL = 879.0502 VDWAALS = -113.1164 EELEC = -1348.5915 EGB = -375.1726 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) = 30266.000 TEMP(K) = 333.67 PRESS = 0.0 Etot = -258.8855 EKtot