------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/03/2005 at 01:39:26 [-O]verwriting output File Assignments: | MDIN: equil5.in | MDOUT: equil5.out |INPCRD: equil4.rst | PARM: TC5b.prmtop |RESTRT: equil5.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil5.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 20-25ns &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 = 20050.000 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) = 20051.000 TEMP(K) = 324.48 PRESS = 0.0 Etot = -266.2122 EKtot = 243.7389 EPtot = -509.9512 BOND = 58.9154 ANGLE = 178.2370 DIHED = 148.5478 1-4 NB = 67.4082 1-4 EEL = 894.0608 VDWAALS = -114.5396 EELEC = -1404.2913 EGB = -338.2894 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) = 20052.000 TEMP(K) = 315.59 PRESS = 0.0 Etot = -263.0693 EKtot = 237.0608 EPtot = -500.1301 BOND = 63.1199 ANGLE = 162.2726 DIHED = 154.1320 1-4 NB = 67.9486 1-4 EEL = 905.5427 VDWAALS = -107.7087 EELEC = -1377.6503 EGB = -367.7868 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 20053.000 TEMP(K) = 314.80 PRESS = 0.0 Etot = -261.3339 EKtot = 236.4651 EPtot = -497.7991 BOND = 73.1872 ANGLE = 166.7775 DIHED = 156.9034 1-4 NB = 61.3862 1-4 EEL = 876.8014 VDWAALS = -121.5511 EELEC = -1373.9330 EGB = -337.3706 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) = 20054.000 TEMP(K) = 339.16 PRESS = 0.0 Etot = -260.9721 EKtot = 254.7625 EPtot = -515.7346 BOND = 65.6560 ANGLE = 159.6061 DIHED = 150.8027 1-4 NB = 62.0316 1-4 EEL = 885.1609 VDWAALS = -116.0808 EELEC = -1374.8071 EGB = -348.1040 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 20055.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -262.1095 EKtot = 261.9277 EPtot = -524.0372 BOND = 66.6615 ANGLE = 155.6081 DIHED = 149.6804 1-4 NB = 60.6250 1-4 EEL = 886.7297 VDWAALS = -108.1626 EELEC = -1412.0651 EGB = -323.1144 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) = 20056.000 TEMP(K) = 330.28 PRESS = 0.0 Etot = -265.7704 EKtot = 248.0946 EPtot = -513.8651 BOND = 70.2874 ANGLE = 169.3952 DIHED = 148.8432 1-4 NB = 60.1167 1-4 EEL = 882.2997 VDWAALS = -113.5434 EELEC = -1401.7714 EGB = -329.4924 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 20057.000 TEMP(K) = 329.95 PRESS = 0.0 Etot = -263.4830 EKtot = 247.8418 EPtot = -511.3248 BOND = 60.2355 ANGLE = 167.2727 DIHED = 155.4008 1-4 NB = 69.4946 1-4 EEL = 888.0585 VDWAALS = -103.3371 EELEC = -1435.6270 EGB = -312.8228 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) = 20058.000 TEMP(K) = 324.89 PRESS = 0.0 Etot = -266.8444 EKtot = 244.0448 EPtot = -510.8892 BOND = 68.2213 ANGLE = 174.5693 DIHED = 146.0249 1-4 NB = 56.6636 1-4 EEL = 861.7244 VDWAALS = -106.6054 EELEC = -1359.2008 EGB = -352.2864 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 20059.000 TEMP(K) = 346.48 PRESS = 0.0 Etot = -263.5229 EKtot = 260.2629 EPtot = -523.7859 BOND = 64.3186 ANGLE = 163.2284 DIHED = 147.4723 1-4 NB = 60.8395 1-4 EEL = 886.9341 VDWAALS = -108.6962 EELEC = -1388.4037 EGB = -349.4789 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) = 20060.000 TEMP(K) = 328.33 PRESS = 0.0 Etot = -263.2723 EKtot = 246.6243 EPtot = -509.8966 BOND = 71.0987 ANGLE = 164.6905 DIHED = 153.1552 1-4 NB = 59.3703 1-4 EEL = 895.5875 VDWAALS = -109.3987 EELEC = -1398.6420 EGB = -345.7579 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 20061.000 TEMP(K) = 335.73 PRESS = 0.0 Etot = -262.0345 EKtot = 252.1889 EPtot = -514.2234 BOND = 60.3806 ANGLE = 168.1084 DIHED = 156.5472 1-4 NB = 61.1505 1-4 EEL = 881.5910 VDWAALS = -114.7979 EELEC = -1399.7380 EGB = -327.4652 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) = 20062.000 TEMP(K) = 328.70 PRESS = 0.0 Etot = -261.7051 EKtot = 246.9038 EPtot = -508.6090 BOND = 53.5974 ANGLE = 178.5783 DIHED = 155.3307 1-4 NB = 65.7272 1-4 EEL = 864.3884 VDWAALS = -110.8241 EELEC = -1380.0995 EGB = -335.3073 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 20063.000 TEMP(K) = 341.20 PRESS = 0.0 Etot = -261.4787 EKtot = 256.2973 EPtot = -517.7760 BOND = 58.8611 ANGLE = 164.7158 DIHED = 162.1877 1-4 NB = 57.9564 1-4 EEL = 897.2863 VDWAALS = -111.3969 EELEC = -1419.3286 EGB = -328.0578 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) = 20064.000 TEMP(K) = 315.64 PRESS = 0.0 Etot = -262.2733 EKtot = 237.0962 EPtot = -499.3695 BOND = 55.7845 ANGLE = 172.2875 DIHED = 160.1994 1-4 NB = 65.1383 1-4 EEL = 871.6874 VDWAALS = -112.2719 EELEC = -1384.1414 EGB = -328.0532 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 20065.000 TEMP(K) = 319.99 PRESS = 0.0 Etot = -262.4043 EKtot = 240.3665 EPtot = -502.7707 BOND = 69.8720 ANGLE = 179.5566 DIHED = 160.2205 1-4 NB = 59.1686 1-4 EEL = 885.4399 VDWAALS = -113.3519 EELEC = -1449.9363 EGB = -293.7401 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) = 20066.000 TEMP(K) = 324.05 PRESS = 0.0 Etot = -265.1404 EKtot = 243.4145 EPtot = -508.5549 BOND = 69.7474 ANGLE = 160.7662 DIHED = 150.9263 1-4 NB = 60.4959 1-4 EEL = 881.6585 VDWAALS = -109.3706 EELEC = -1405.3594 EGB = -317.4193 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 20067.000 TEMP(K) = 319.69 PRESS = 0.0 Etot = -266.2552 EKtot = 240.1408 EPtot = -506.3960 BOND = 63.3844 ANGLE = 171.5565 DIHED = 156.1106 1-4 NB = 63.1734 1-4 EEL = 891.5351 VDWAALS = -108.5103 EELEC = -1437.4933 EGB = -306.1525 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) = 20068.000 TEMP(K) = 324.05 PRESS = 0.0 Etot = -266.8621 EKtot = 243.4132 EPtot = -510.2752 BOND = 64.3657 ANGLE = 167.7586 DIHED = 150.4572 1-4 NB = 67.2787 1-4 EEL = 891.5198 VDWAALS = -104.5992 EELEC = -1448.4067 EGB = -298.6493 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 20069.000 TEMP(K) = 322.91 PRESS = 0.0 Etot = -264.2742 EKtot = 242.5597 EPtot = -506.8339 BOND = 71.3613 ANGLE = 175.1015 DIHED = 146.6705 1-4 NB = 59.3716 1-4 EEL = 861.4173 VDWAALS = -109.4163 EELEC = -1404.9048 EGB = -306.4351 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) = 20070.000 TEMP(K) = 319.92 PRESS = 0.0 Etot = -266.4487 EKtot = 240.3104 EPtot = -506.7592 BOND = 74.2075 ANGLE = 162.7175 DIHED = 161.8539 1-4 NB = 57.3581 1-4 EEL = 881.5404 VDWAALS = -111.2207 EELEC = -1439.3663 EGB = -293.8495 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 20071.000 TEMP(K) = 328.37 PRESS = 0.0 Etot = -265.6712 EKtot = 246.6595 EPtot = -512.3306 BOND = 67.8857 ANGLE = 179.4613 DIHED = 152.9363 1-4 NB = 59.1593 1-4 EEL = 867.8667 VDWAALS = -108.0038 EELEC = -1436.4620 EGB = -295.1739 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) = 20072.000 TEMP(K) = 313.41 PRESS = 0.0 Etot = -264.6852 EKtot = 235.4240 EPtot = -500.1091 BOND = 75.1222 ANGLE = 157.6947 DIHED = 161.3871 1-4 NB = 66.3766 1-4 EEL = 866.3034 VDWAALS = -103.8232 EELEC = -1419.2672 EGB = -303.9028 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 20073.000 TEMP(K) = 352.98 PRESS = 0.0 Etot = -261.4022 EKtot = 265.1460 EPtot = -526.5482 BOND = 58.7965 ANGLE = 160.1409 DIHED = 143.4654 1-4 NB = 64.0930 1-4 EEL = 880.1137 VDWAALS = -99.1888 EELEC = -1412.3073 EGB = -321.6618 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) = 20074.000 TEMP(K) = 330.57 PRESS = 0.0 Etot = -261.0449 EKtot = 248.3112 EPtot = -509.3561 BOND = 65.9691 ANGLE = 165.0935 DIHED = 148.2208 1-4 NB = 62.3514 1-4 EEL = 871.3486 VDWAALS = -104.7610 EELEC = -1386.0543 EGB = -331.5243 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 20075.000 TEMP(K) = 336.30 PRESS = 0.0 Etot = -263.8760 EKtot = 252.6124 EPtot = -516.4884 BOND = 66.9357 ANGLE = 156.2764 DIHED = 157.3541 1-4 NB = 62.8166 1-4 EEL = 891.3442 VDWAALS = -106.2178 EELEC = -1439.9767 EGB = -305.0210 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) = 20076.000 TEMP(K) = 332.48 PRESS = 0.0 Etot = -261.9704 EKtot = 249.7457 EPtot = -511.7161 BOND = 55.3442 ANGLE = 171.8911 DIHED = 152.9204 1-4 NB = 61.4287 1-4 EEL = 885.5470 VDWAALS = -110.2971 EELEC = -1405.7749 EGB = -322.7755 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 20077.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -259.1563 EKtot = 239.6773 EPtot = -498.8336 BOND = 69.7179 ANGLE = 160.2297 DIHED = 151.1282 1-4 NB = 63.4579 1-4 EEL = 871.5906 VDWAALS = -99.1664 EELEC = -1393.7428 EGB = -322.0486 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) = 20078.000 TEMP(K) = 316.73 PRESS = 0.0 Etot = -260.5327 EKtot = 237.9108 EPtot = -498.4435 BOND = 64.7462 ANGLE = 163.9766 DIHED = 151.8715 1-4 NB = 66.9596 1-4 EEL = 879.8833 VDWAALS = -106.7568 EELEC = -1377.2785 EGB = -341.8454 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 20079.000 TEMP(K) = 341.87 PRESS = 0.0 Etot = -262.6521 EKtot = 256.8013 EPtot = -519.4534 BOND = 68.6103 ANGLE = 143.6589 DIHED = 161.9521 1-4 NB = 61.1150 1-4 EEL = 887.3994 VDWAALS = -109.1913 EELEC = -1417.2462 EGB = -315.7516 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) = 20080.000 TEMP(K) = 306.57 PRESS = 0.0 Etot = -260.6684 EKtot = 230.2822 EPtot = -490.9506 BOND = 70.2125 ANGLE = 172.3936 DIHED = 166.1466 1-4 NB = 66.6474 1-4 EEL = 879.6598 VDWAALS = -113.3995 EELEC = -1421.7267 EGB = -310.8843 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 20081.000 TEMP(K) = 328.72 PRESS = 0.0 Etot = -263.9737 EKtot = 246.9240 EPtot = -510.8977 BOND = 60.9327 ANGLE = 174.0292 DIHED = 161.2609 1-4 NB = 61.9583 1-4 EEL = 887.3884 VDWAALS = -109.5361 EELEC = -1449.2275 EGB = -297.7038 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) = 20082.000 TEMP(K) = 309.27 PRESS = 0.0 Etot = -264.5070 EKtot = 232.3111 EPtot = -496.8181 BOND = 67.6109 ANGLE = 170.0227 DIHED = 165.1892 1-4 NB = 62.7706 1-4 EEL = 875.8045 VDWAALS = -107.4051 EELEC = -1409.5269 EGB = -321.2839 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 20083.000 TEMP(K) = 327.94 PRESS = 0.0 Etot = -264.9017 EKtot = 246.3313 EPtot = -511.2330 BOND = 56.8260 ANGLE = 164.7218 DIHED = 156.5204 1-4 NB = 67.0407 1-4 EEL = 886.5450 VDWAALS = -113.2025 EELEC = -1394.7951 EGB = -334.8893 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) = 20084.000 TEMP(K) = 313.93 PRESS = 0.0 Etot = -261.0448 EKtot = 235.8103 EPtot = -496.8550 BOND = 77.3583 ANGLE = 161.2587 DIHED = 155.6211 1-4 NB = 61.3587 1-4 EEL = 890.7751 VDWAALS = -108.0945 EELEC = -1396.4742 EGB = -338.6582 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 20085.000 TEMP(K) = 352.18 PRESS = 0.0 Etot = -261.4393 EKtot = 264.5426 EPtot = -525.9819 BOND = 67.0092 ANGLE = 151.4701 DIHED = 154.2757 1-4 NB = 58.3507 1-4 EEL = 882.8464 VDWAALS = -110.3685 EELEC = -1384.6045 EGB = -344.9610 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) = 20086.000 TEMP(K) = 331.22 PRESS = 0.0 Etot = -260.0847 EKtot = 248.7960 EPtot = -508.8807 BOND = 64.3914 ANGLE = 175.8716 DIHED = 155.3872 1-4 NB = 57.9042 1-4 EEL = 894.5109 VDWAALS = -109.9260 EELEC = -1396.4232 EGB = -350.5967 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 20087.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -263.2946 EKtot = 239.0791 EPtot = -502.3737 BOND = 77.9249 ANGLE = 166.3249 DIHED = 154.9812 1-4 NB = 61.1366 1-4 EEL = 881.2638 VDWAALS = -106.0528 EELEC = -1427.9381 EGB = -310.0142 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) = 20088.000 TEMP(K) = 313.27 PRESS = 0.0 Etot = -264.0168 EKtot = 235.3176 EPtot = -499.3343 BOND = 71.5109 ANGLE = 171.4927 DIHED = 153.4236 1-4 NB = 58.5497 1-4 EEL = 878.1050 VDWAALS = -105.4705 EELEC = -1410.4881 EGB = -316.4577 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 20089.000 TEMP(K) = 341.41 PRESS = 0.0 Etot = -263.4116 EKtot = 256.4496 EPtot = -519.8612 BOND = 57.7393 ANGLE = 157.5213 DIHED = 159.3013 1-4 NB = 62.9951 1-4 EEL = 882.2592 VDWAALS = -109.1354 EELEC = -1451.2765 EGB = -279.2654 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) = 20090.000 TEMP(K) = 322.24 PRESS = 0.0 Etot = -264.5223 EKtot = 242.0547 EPtot = -506.5770 BOND = 58.5317 ANGLE = 163.8349 DIHED = 158.1970 1-4 NB = 63.0082 1-4 EEL = 866.3477 VDWAALS = -106.5631 EELEC = -1397.8867 EGB = -312.0467 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 20091.000 TEMP(K) = 309.60 PRESS = 0.0 Etot = -261.5781 EKtot = 232.5575 EPtot = -494.1356 BOND = 78.8961 ANGLE = 172.1521 DIHED = 153.4207 1-4 NB = 60.8324 1-4 EEL = 871.2731 VDWAALS = -100.2024 EELEC = -1422.5337 EGB = -307.9739 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) = 20092.000 TEMP(K) = 324.80 PRESS = 0.0 Etot = -260.9637 EKtot = 243.9743 EPtot = -504.9381 BOND = 72.1137 ANGLE = 159.0319 DIHED = 158.5577 1-4 NB = 60.2013 1-4 EEL = 881.0542 VDWAALS = -110.3945 EELEC = -1394.0924 EGB = -331.4098 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 20093.000 TEMP(K) = 331.71 PRESS = 0.0 Etot = -260.1039 EKtot = 249.1641 EPtot = -509.2680 BOND = 72.7925 ANGLE = 161.7803 DIHED = 157.7850 1-4 NB = 63.6663 1-4 EEL = 876.9652 VDWAALS = -107.0485 EELEC = -1423.0683 EGB = -312.1406 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) = 20094.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -260.9415 EKtot = 225.4237 EPtot = -486.3651 BOND = 63.4124 ANGLE = 172.2407 DIHED = 153.5400 1-4 NB = 70.0529 1-4 EEL = 899.7690 VDWAALS = -110.1108 EELEC = -1429.9576 EGB = -305.3117 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 20095.000 TEMP(K) = 307.63 PRESS = 0.0 Etot = -262.5089 EKtot = 231.0799 EPtot = -493.5888 BOND = 72.5559 ANGLE = 171.2824 DIHED = 159.7652 1-4 NB = 62.3702 1-4 EEL = 903.2450 VDWAALS = -114.4666 EELEC = -1421.5913 EGB = -326.7495 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) = 20096.000 TEMP(K) = 341.95 PRESS = 0.0 Etot = -263.0637 EKtot = 256.8550 EPtot = -519.9186 BOND = 80.4008 ANGLE = 149.4288 DIHED = 149.0433 1-4 NB = 60.8354 1-4 EEL = 887.0395 VDWAALS = -108.6520 EELEC = -1425.6035 EGB = -312.4110 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 20097.000 TEMP(K) = 323.48 PRESS = 0.0 Etot = -260.5188 EKtot = 242.9854 EPtot = -503.5042 BOND = 62.3472 ANGLE = 173.4679 DIHED = 150.6152 1-4 NB = 67.0449 1-4 EEL = 880.2888 VDWAALS = -107.2622 EELEC = -1392.2194 EGB = -337.7866 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) = 20098.000 TEMP(K) = 326.42 PRESS = 0.0 Etot = -263.4241 EKtot = 245.1909 EPtot = -508.6150 BOND = 59.2805 ANGLE = 173.6636 DIHED = 153.6783 1-4 NB = 59.2411 1-4 EEL = 884.3816 VDWAALS = -109.3528 EELEC = -1409.9049 EGB = -319.6024 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 20099.000 TEMP(K) = 313.53 PRESS = 0.0 Etot = -260.2926 EKtot = 235.5136 EPtot = -495.8062 BOND = 66.8717 ANGLE = 162.7797 DIHED = 158.4958 1-4 NB = 68.5378 1-4 EEL = 905.7916 VDWAALS = -108.3643 EELEC = -1446.2727 EGB = -303.6459 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) = 20100.000 TEMP(K) = 314.52 PRESS = 0.0 Etot = -262.3125 EKtot = 236.2531 EPtot = -498.5655 BOND = 58.2853 ANGLE = 174.9482 DIHED = 156.8412 1-4 NB = 64.6858 1-4 EEL = 902.7633 VDWAALS = -111.7488 EELEC = -1416.9677 EGB = -327.3729 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 20101.000 TEMP(K) = 314.02 PRESS = 0.0 Etot = -261.7147 EKtot = 235.8794 EPtot = -497.5941 BOND = 73.1961 ANGLE = 173.6027 DIHED = 149.9605 1-4 NB = 60.3569 1-4 EEL = 866.9477 VDWAALS = -104.5007 EELEC = -1410.1117 EGB = -307.0456 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) = 20102.000 TEMP(K) = 322.61 PRESS = 0.0 Etot = -261.6957 EKtot = 242.3289 EPtot = -504.0245 BOND = 71.8467 ANGLE = 162.4395 DIHED = 150.5163 1-4 NB = 60.5392 1-4 EEL = 872.1673 VDWAALS = -103.9525 EELEC = -1403.6686 EGB = -313.9124 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 20103.000 TEMP(K) = 314.81 PRESS = 0.0 Etot = -261.4989 EKtot = 236.4695 EPtot = -497.9684 BOND = 68.8041 ANGLE = 181.3804 DIHED = 145.4353 1-4 NB = 62.2534 1-4 EEL = 862.9312 VDWAALS = -104.8435 EELEC = -1396.5480 EGB = -317.3813 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) = 20104.000 TEMP(K) = 326.15 PRESS = 0.0 Etot = -262.4591 EKtot = 244.9867 EPtot = -507.4458 BOND = 68.7210 ANGLE = 159.7197 DIHED = 154.8568 1-4 NB = 57.3056 1-4 EEL = 877.0842 VDWAALS = -108.7721 EELEC = -1402.1131 EGB = -314.2480 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 20105.000 TEMP(K) = 331.60 PRESS = 0.0 Etot = -262.0728 EKtot = 249.0865 EPtot = -511.1593 BOND = 79.5062 ANGLE = 164.8671 DIHED = 148.1635 1-4 NB = 61.0788 1-4 EEL = 869.5800 VDWAALS = -103.1629 EELEC = -1405.3157 EGB = -325.8763 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) = 20106.000 TEMP(K) = 331.75 PRESS = 0.0 Etot = -261.4735 EKtot = 249.1973 EPtot = -510.6708 BOND = 71.4213 ANGLE = 155.6206 DIHED = 157.0232 1-4 NB = 60.6811 1-4 EEL = 867.9710 VDWAALS = -107.9949 EELEC = -1381.4865 EGB = -333.9066 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 20107.000 TEMP(K) = 320.59 PRESS = 0.0 Etot = -261.0553 EKtot = 240.8119 EPtot = -501.8672 BOND = 79.7275 ANGLE = 156.0862 DIHED = 156.6010 1-4 NB = 62.7885 1-4 EEL = 885.0007 VDWAALS = -112.5523 EELEC = -1395.5881 EGB = -333.9307 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) = 20108.000 TEMP(K) = 332.00 PRESS = 0.0 Etot = -260.0636 EKtot = 249.3815 EPtot = -509.4451 BOND = 65.5772 ANGLE = 163.8458 DIHED = 149.5649 1-4 NB = 62.3531 1-4 EEL = 870.2109 VDWAALS = -107.2200 EELEC = -1384.8251 EGB = -328.9520 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 20109.000 TEMP(K) = 340.82 PRESS = 0.0 Etot = -260.9682 EKtot = 256.0123 EPtot = -516.9806 BOND = 59.7694 ANGLE = 170.0065 DIHED = 149.7907 1-4 NB = 60.1884 1-4 EEL = 871.1037 VDWAALS = -108.6042 EELEC = -1401.1381 EGB = -318.0971 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) = 20110.000 TEMP(K) = 321.87 PRESS = 0.0 Etot = -259.0182 EKtot = 241.7778 EPtot = -500.7960 BOND = 66.5137 ANGLE = 169.8158 DIHED = 158.0639 1-4 NB = 59.0902 1-4 EEL = 883.1471 VDWAALS = -112.2187 EELEC = -1394.0962 EGB = -331.1117 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 20111.000 TEMP(K) = 336.45 PRESS = 0.0 Etot = -257.8710 EKtot = 252.7297 EPtot = -510.6007 BOND = 78.9274 ANGLE = 158.5470 DIHED = 153.1712 1-4 NB = 60.2460 1-4 EEL = 867.0402 VDWAALS = -103.9306 EELEC = -1412.6984 EGB = -311.9036 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) = 20112.000 TEMP(K) = 331.63 PRESS = 0.0 Etot = -260.2439 EKtot = 249.1090 EPtot = -509.3529 BOND = 57.8521 ANGLE = 167.3674 DIHED = 161.5118 1-4 NB = 59.9425 1-4 EEL = 873.6615 VDWAALS = -107.4322 EELEC = -1410.3805 EGB = -311.8755 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 20113.000 TEMP(K) = 323.49 PRESS = 0.0 Etot = -263.7721 EKtot = 242.9938 EPtot = -506.7659 BOND = 61.6134 ANGLE = 167.1723 DIHED = 154.5488 1-4 NB = 62.6106 1-4 EEL = 868.1760 VDWAALS = -108.9723 EELEC = -1388.7414 EGB = -323.1733 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) = 20114.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -261.8668 EKtot = 228.0298 EPtot = -489.8966 BOND = 74.0962 ANGLE = 180.8036 DIHED = 152.4304 1-4 NB = 63.4541 1-4 EEL = 856.7540 VDWAALS = -110.8874 EELEC = -1375.0946 EGB = -331.4529 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 20115.000 TEMP(K) = 317.92 PRESS = 0.0 Etot = -260.1543 EKtot = 238.8073 EPtot = -498.9616 BOND = 74.3679 ANGLE = 169.9636 DIHED = 162.7109 1-4 NB = 59.8376 1-4 EEL = 873.9630 VDWAALS = -112.0278 EELEC = -1416.1808 EGB = -311.5960 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) = 20116.000 TEMP(K) = 317.81 PRESS = 0.0 Etot = -260.2426 EKtot = 238.7254 EPtot = -498.9680 BOND = 67.3682 ANGLE = 163.8290 DIHED = 147.6566 1-4 NB = 69.2371 1-4 EEL = 887.5365 VDWAALS = -101.2246 EELEC = -1418.7629 EGB = -314.6078 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 20117.000 TEMP(K) = 310.98 PRESS = 0.0 Etot = -261.2893 EKtot = 233.5971 EPtot = -494.8864 BOND = 82.8349 ANGLE = 182.9437 DIHED = 158.7402 1-4 NB = 52.3897 1-4 EEL = 872.4208 VDWAALS = -114.4669 EELEC = -1417.7263 EGB = -312.0225 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) = 20118.000 TEMP(K) = 312.27 PRESS = 0.0 Etot = -261.2966 EKtot = 234.5626 EPtot = -495.8592 BOND = 67.9392 ANGLE = 160.5302 DIHED = 162.6442 1-4 NB = 62.2403 1-4 EEL = 882.3545 VDWAALS = -100.6515 EELEC = -1419.0712 EGB = -311.8449 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 20119.000 TEMP(K) = 335.49 PRESS = 0.0 Etot = -259.7637 EKtot = 252.0026 EPtot = -511.7664 BOND = 57.6735 ANGLE = 168.0174 DIHED = 147.0753 1-4 NB = 69.0165 1-4 EEL = 867.8241 VDWAALS = -111.3686 EELEC = -1398.0311 EGB = -311.9736 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) = 20120.000 TEMP(K) = 330.20 PRESS = 0.0 Etot = -263.5155 EKtot = 248.0316 EPtot = -511.5471 BOND = 53.5285 ANGLE = 168.3157 DIHED = 159.0603 1-4 NB = 64.0156 1-4 EEL = 897.6449 VDWAALS = -107.2589 EELEC = -1452.6584 EGB = -294.1949 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 20121.000 TEMP(K) = 314.13 PRESS = 0.0 Etot = -261.4679 EKtot = 235.9581 EPtot = -497.4260 BOND = 60.0532 ANGLE = 181.8448 DIHED = 152.3884 1-4 NB = 63.7843 1-4 EEL = 883.0294 VDWAALS = -113.7684 EELEC = -1412.7244 EGB = -312.0333 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) = 20122.000 TEMP(K) = 345.97 PRESS = 0.0 Etot = -261.5638 EKtot = 259.8781 EPtot = -521.4419 BOND = 56.0012 ANGLE = 152.1593 DIHED = 156.2175 1-4 NB = 65.4760 1-4 EEL = 889.3925 VDWAALS = -100.5574 EELEC = -1436.4711 EGB = -303.6600 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 20123.000 TEMP(K) = 331.55 PRESS = 0.0 Etot = -260.3722 EKtot = 249.0475 EPtot = -509.4197 BOND = 76.8142 ANGLE = 149.8150 DIHED = 154.0374 1-4 NB = 62.2143 1-4 EEL = 882.0494 VDWAALS = -113.2846 EELEC = -1399.3075 EGB = -321.7579 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) = 20124.000 TEMP(K) = 325.48 PRESS = 0.0 Etot = -259.5253 EKtot = 244.4844 EPtot = -504.0097 BOND = 56.4351 ANGLE = 163.1870 DIHED = 160.5203 1-4 NB = 66.3539 1-4 EEL = 888.7203 VDWAALS = -112.8127 EELEC = -1391.7708 EGB = -334.6429 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 20125.000 TEMP(K) = 321.92 PRESS = 0.0 Etot = -258.1189 EKtot = 241.8144 EPtot = -499.9333 BOND = 75.8362 ANGLE = 162.8155 DIHED = 153.2091 1-4 NB = 62.9785 1-4 EEL = 866.6953 VDWAALS = -109.0969 EELEC = -1370.1515 EGB = -342.2195 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) = 20126.000 TEMP(K) = 335.83 PRESS = 0.0 Etot = -258.4441 EKtot = 252.2627 EPtot = -510.7067 BOND = 68.9093 ANGLE = 157.3415 DIHED = 153.3557 1-4 NB = 61.3133 1-4 EEL = 879.9975 VDWAALS = -101.5540 EELEC = -1405.6288 EGB = -324.4412 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 20127.000 TEMP(K) = 316.05 PRESS = 0.0 Etot = -258.4970 EKtot = 237.4073 EPtot = -495.9043 BOND = 74.4740 ANGLE = 176.5172 DIHED = 152.6839 1-4 NB = 65.2061 1-4 EEL = 868.8578 VDWAALS = -111.5956 EELEC = -1368.4836 EGB = -353.5642 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) = 20128.000 TEMP(K) = 307.32 PRESS = 0.0 Etot = -259.5420 EKtot = 230.8425 EPtot = -490.3845 BOND = 74.5894 ANGLE = 170.1869 DIHED = 153.6667 1-4 NB = 65.5764 1-4 EEL = 876.9523 VDWAALS = -114.3382 EELEC = -1402.3844 EGB = -314.6336 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 20129.000 TEMP(K) = 314.52 PRESS = 0.0 Etot = -262.1620 EKtot = 236.2507 EPtot = -498.4128 BOND = 76.4763 ANGLE = 161.5523 DIHED = 160.6914 1-4 NB = 58.2978 1-4 EEL = 885.9645 VDWAALS = -108.3760 EELEC = -1430.5536 EGB = -302.4653 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) = 20130.000 TEMP(K) = 310.12 PRESS = 0.0 Etot = -263.5724 EKtot = 232.9516 EPtot = -496.5240 BOND = 68.5269 ANGLE = 175.7274 DIHED = 148.3586 1-4 NB = 68.4069 1-4 EEL = 885.5934 VDWAALS = -104.9247 EELEC = -1434.6896 EGB = -303.5229 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 20131.000 TEMP(K) = 310.70 PRESS = 0.0 Etot = -263.3890 EKtot = 233.3883 EPtot = -496.7774 BOND = 64.7653 ANGLE = 185.3822 DIHED = 157.4833 1-4 NB = 57.5579 1-4 EEL = 890.2463 VDWAALS = -109.8782 EELEC = -1429.1263 EGB = -313.2079 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) = 20132.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -259.4562 EKtot = 227.8177 EPtot = -487.2739 BOND = 61.3955 ANGLE = 174.7446 DIHED = 168.5973 1-4 NB = 62.8637 1-4 EEL = 878.3699 VDWAALS = -108.7924 EELEC = -1373.1082 EGB = -351.3442 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 20133.000 TEMP(K) = 335.52 PRESS = 0.0 Etot = -264.1466 EKtot = 252.0253 EPtot = -516.1719 BOND = 59.4475 ANGLE = 175.5534 DIHED = 151.1335 1-4 NB = 59.4162 1-4 EEL = 878.5639 VDWAALS = -109.1172 EELEC = -1408.8227 EGB = -322.3466 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) = 20134.000 TEMP(K) = 336.22 PRESS = 0.0 Etot = -263.1456 EKtot = 252.5538 EPtot = -515.6994 BOND = 60.3812 ANGLE = 160.7282 DIHED = 150.4191 1-4 NB = 69.5773 1-4 EEL = 897.5213 VDWAALS = -104.2973 EELEC = -1444.1512 EGB = -305.8782 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 20135.000 TEMP(K) = 314.23 PRESS = 0.0 Etot = -262.4892 EKtot = 236.0376 EPtot = -498.5269 BOND = 49.5398 ANGLE = 174.9584 DIHED = 169.0650 1-4 NB = 66.6040 1-4 EEL = 889.9749 VDWAALS = -116.0403 EELEC = -1380.5553 EGB = -352.0734 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) = 20136.000 TEMP(K) = 314.80 PRESS = 0.0 Etot = -260.8442 EKtot = 236.4627 EPtot = -497.3069 BOND = 75.0977 ANGLE = 152.8855 DIHED = 170.7159 1-4 NB = 59.8592 1-4 EEL = 874.3612 VDWAALS = -105.7546 EELEC = -1377.1102 EGB = -347.3616 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 20137.000 TEMP(K) = 331.27 PRESS = 0.0 Etot = -262.6458 EKtot = 248.8373 EPtot = -511.4831 BOND = 64.3015 ANGLE = 160.7645 DIHED = 149.8119 1-4 NB = 69.8369 1-4 EEL = 899.7632 VDWAALS = -101.8592 EELEC = -1447.9950 EGB = -306.1069 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) = 20138.000 TEMP(K) = 345.62 PRESS = 0.0 Etot = -260.4640 EKtot = 259.6141 EPtot = -520.0782 BOND = 58.7726 ANGLE = 163.9492 DIHED = 141.3514 1-4 NB = 68.6568 1-4 EEL = 890.4192 VDWAALS = -103.4078 EELEC = -1430.6816 EGB = -309.1380 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 20139.000 TEMP(K) = 354.47 PRESS = 0.0 Etot = -260.8751 EKtot = 266.2606 EPtot = -527.1357 BOND = 66.8311 ANGLE = 140.6729 DIHED = 152.5214 1-4 NB = 65.6817 1-4 EEL = 891.1063 VDWAALS = -107.5201 EELEC = -1424.4367 EGB = -311.9921 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) = 20140.000 TEMP(K) = 332.21 PRESS = 0.0 Etot = -259.4591 EKtot = 249.5402 EPtot = -508.9993 BOND = 56.7467 ANGLE = 178.2869 DIHED = 151.8942 1-4 NB = 60.9219 1-4 EEL = 872.3066 VDWAALS = -110.7077 EELEC = -1397.0537 EGB = -321.3943 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 20141.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -260.1448 EKtot = 261.6952 EPtot = -521.8399 BOND = 62.3141 ANGLE = 151.3901 DIHED = 153.1811 1-4 NB = 64.5039 1-4 EEL = 878.7978 VDWAALS = -106.0295 EELEC = -1401.3595 EGB = -324.6379 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) = 20142.000 TEMP(K) = 335.46 PRESS = 0.0 Etot = -259.0089 EKtot = 251.9822 EPtot = -510.9911 BOND = 50.9082 ANGLE = 166.5312 DIHED = 154.7817 1-4 NB = 68.3335 1-4 EEL = 895.7817 VDWAALS = -104.1995 EELEC = -1415.2838 EGB = -327.8440 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 20143.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -260.5146 EKtot = 262.1334 EPtot = -522.6480 BOND = 67.1068 ANGLE = 148.9216 DIHED = 161.1800 1-4 NB = 61.7219 1-4 EEL = 889.2194 VDWAALS = -113.7232 EELEC = -1428.4318 EGB = -308.6428 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) = 20144.000 TEMP(K) = 332.36 PRESS = 0.0 Etot = -261.2706 EKtot = 249.6579 EPtot = -510.9285 BOND = 62.6855 ANGLE = 176.1245 DIHED = 158.3667 1-4 NB = 59.5410 1-4 EEL = 876.7562 VDWAALS = -113.3229 EELEC = -1411.7768 EGB = -319.3027 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 20145.000 TEMP(K) = 313.90 PRESS = 0.0 Etot = -263.3076 EKtot = 235.7878 EPtot = -499.0954 BOND = 61.3526 ANGLE = 178.8966 DIHED = 161.5991 1-4 NB = 63.6970 1-4 EEL = 892.4172 VDWAALS = -96.8832 EELEC = -1450.5763 EGB = -309.5983 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) = 20146.000 TEMP(K) = 334.58 PRESS = 0.0 Etot = -266.2170 EKtot = 251.3228 EPtot = -517.5398 BOND = 64.7905 ANGLE = 147.3716 DIHED = 156.6855 1-4 NB = 64.8388 1-4 EEL = 891.1718 VDWAALS = -100.4882 EELEC = -1432.5766 EGB = -309.3333 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 20147.000 TEMP(K) = 314.76 PRESS = 0.0 Etot = -264.0807 EKtot = 236.4366 EPtot = -500.5173 BOND = 47.7833 ANGLE = 193.1183 DIHED = 156.0544 1-4 NB = 62.4302 1-4 EEL = 892.0295 VDWAALS = -112.7268 EELEC = -1423.1681 EGB = -316.0381 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) = 20148.000 TEMP(K) = 306.08 PRESS = 0.0 Etot = -262.9242 EKtot = 229.9112 EPtot = -492.8353 BOND = 66.7850 ANGLE = 184.2149 DIHED = 148.8476 1-4 NB = 61.3800 1-4 EEL = 912.2498 VDWAALS = -106.8445 EELEC = -1456.7079 EGB = -302.7602 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 20149.000 TEMP(K) = 332.17 PRESS = 0.0 Etot = -263.8976 EKtot = 249.5130 EPtot = -513.4106 BOND = 63.4180 ANGLE = 155.6566 DIHED = 158.5916 1-4 NB = 67.6878 1-4 EEL = 887.3085 VDWAALS = -105.8473 EELEC = -1415.0606 EGB = -325.1652 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) = 20150.000 TEMP(K) = 314.83 PRESS = 0.0 Etot = -259.9068 EKtot = 236.4848 EPtot = -496.3916 BOND = 80.4805 ANGLE = 162.4867 DIHED = 163.1901 1-4 NB = 62.2394 1-4 EEL = 860.4766 VDWAALS = -107.6907 EELEC = -1399.3839 EGB = -318.1903 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 20151.000 TEMP(K) = 331.60 PRESS = 0.0 Etot = -263.2211 EKtot = 249.0815 EPtot = -512.3025 BOND = 62.2009 ANGLE = 164.5896 DIHED = 150.0997 1-4 NB = 58.8647 1-4 EEL = 893.6267 VDWAALS = -102.6681 EELEC = -1406.2522 EGB = -332.7639 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) = 20152.000 TEMP(K) = 310.78 PRESS = 0.0 Etot = -260.2696 EKtot = 233.4415 EPtot = -493.7111 BOND = 61.4388 ANGLE = 164.5095 DIHED = 170.0474 1-4 NB = 62.0090 1-4 EEL = 879.5294 VDWAALS = -109.8016 EELEC = -1402.8332 EGB = -318.6104 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 20153.000 TEMP(K) = 323.28 PRESS = 0.0 Etot = -263.1232 EKtot = 242.8376 EPtot = -505.9608 BOND = 74.6288 ANGLE = 167.2031 DIHED = 157.9141 1-4 NB = 63.1135 1-4 EEL = 857.8970 VDWAALS = -109.0535 EELEC = -1420.3498 EGB = -297.3139 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) = 20154.000 TEMP(K) = 322.45 PRESS = 0.0 Etot = -261.3423 EKtot = 242.2078 EPtot = -503.5501 BOND = 63.7900 ANGLE = 169.0381 DIHED = 164.5881 1-4 NB = 62.8267 1-4 EEL = 861.1651 VDWAALS = -108.8204 EELEC = -1413.6525 EGB = -302.4852 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 20155.000 TEMP(K) = 314.13 PRESS = 0.0 Etot = -262.3225 EKtot = 235.9641 EPtot = -498.2866 BOND = 59.0726 ANGLE = 175.7289 DIHED = 155.3904 1-4 NB = 62.9875 1-4 EEL = 886.0029 VDWAALS = -105.9832 EELEC = -1415.8297 EGB = -315.6558 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) = 20156.000 TEMP(K) = 322.18 PRESS = 0.0 Etot = -263.9013 EKtot = 242.0100 EPtot = -505.9113 BOND = 67.3277 ANGLE = 159.9316 DIHED = 160.8832 1-4 NB = 66.2784 1-4 EEL = 867.9059 VDWAALS = -100.3802 EELEC = -1412.4326 EGB = -315.4253 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 20157.000 TEMP(K) = 306.56 PRESS = 0.0 Etot = -264.0102 EKtot = 230.2745 EPtot = -494.2847 BOND = 71.7188 ANGLE = 161.1686 DIHED = 156.7953 1-4 NB = 71.1205 1-4 EEL = 889.0524 VDWAALS = -113.5232 EELEC = -1409.4618 EGB = -321.1552 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) = 20158.000 TEMP(K) = 309.02 PRESS = 0.0 Etot = -264.0350 EKtot = 232.1207 EPtot = -496.1557 BOND = 64.4600 ANGLE = 171.5027 DIHED = 161.8450 1-4 NB = 67.7091 1-4 EEL = 881.8758 VDWAALS = -105.0016 EELEC = -1433.9788 EGB = -304.5679 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 20159.000 TEMP(K) = 328.32 PRESS = 0.0 Etot = -260.8587 EKtot = 246.6198 EPtot = -507.4785 BOND = 64.2243 ANGLE = 164.5698 DIHED = 158.1401 1-4 NB = 56.9840 1-4 EEL = 887.5448 VDWAALS = -108.2175 EELEC = -1415.7761 EGB = -314.9479 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) = 20160.000 TEMP(K) = 314.48 PRESS = 0.0 Etot = -264.7594 EKtot = 236.2279 EPtot = -500.9872 BOND = 74.0847 ANGLE = 168.0321 DIHED = 158.7282 1-4 NB = 57.6243 1-4 EEL = 891.2987 VDWAALS = -102.3073 EELEC = -1443.4050 EGB = -305.0429 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 20161.000 TEMP(K) = 321.09 PRESS = 0.0 Etot = -264.6612 EKtot = 241.1923 EPtot = -505.8536 BOND = 72.5784 ANGLE = 180.8546 DIHED = 140.2704 1-4 NB = 62.3539 1-4 EEL = 887.1850 VDWAALS = -110.3314 EELEC = -1404.2657 EGB = -334.4987 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) = 20162.000 TEMP(K) = 320.57 PRESS = 0.0 Etot = -267.5973 EKtot = 240.7991 EPtot = -508.3964 BOND = 66.0371 ANGLE = 170.9661 DIHED = 152.9785 1-4 NB = 60.3293 1-4 EEL = 889.0815 VDWAALS = -102.1131 EELEC = -1440.2498 EGB = -305.4260 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 20163.000 TEMP(K) = 329.67 PRESS = 0.0 Etot = -263.1947 EKtot = 247.6368 EPtot = -510.8314 BOND = 66.5751 ANGLE = 156.0256 DIHED = 172.1291 1-4 NB = 60.1426 1-4 EEL = 883.6122 VDWAALS = -104.0220 EELEC = -1425.8272 EGB = -319.4667 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) = 20164.000 TEMP(K) = 320.80 PRESS = 0.0 Etot = -262.8070 EKtot = 240.9682 EPtot = -503.7752 BOND = 58.9120 ANGLE = 168.3092 DIHED = 150.0766 1-4 NB = 68.9128 1-4 EEL = 899.7214 VDWAALS = -107.5307 EELEC = -1409.5431 EGB = -332.6334 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 20165.000 TEMP(K) = 308.11 PRESS = 0.0 Etot = -263.3654 EKtot = 231.4380 EPtot = -494.8034 BOND = 73.4228 ANGLE = 164.0582 DIHED = 160.4462 1-4 NB = 62.9281 1-4 EEL = 903.4404 VDWAALS = -110.2040 EELEC = -1463.2161 EGB = -285.6789 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) = 20166.000 TEMP(K) = 333.38 PRESS = 0.0 Etot = -266.2395 EKtot = 250.4249 EPtot = -516.6644 BOND = 63.1743 ANGLE = 173.3102 DIHED = 151.7556 1-4 NB = 63.2826 1-4 EEL = 876.6771 VDWAALS = -111.6351 EELEC = -1415.6106 EGB = -317.6184 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 20167.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -264.1845 EKtot = 228.0519 EPtot = -492.2364 BOND = 58.4312 ANGLE = 186.4582 DIHED = 164.4076 1-4 NB = 65.2076 1-4 EEL = 896.2404 VDWAALS = -113.4080 EELEC = -1440.2351 EGB = -309.3383 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) = 20168.000 TEMP(K) = 329.31 PRESS = 0.0 Etot = -263.5858 EKtot = 247.3643 EPtot = -510.9502 BOND = 63.3378 ANGLE = 158.7981 DIHED = 152.7056 1-4 NB = 67.9554 1-4 EEL = 898.3668 VDWAALS = -92.7671 EELEC = -1462.7619 EGB = -296.5850 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 20169.000 TEMP(K) = 317.39 PRESS = 0.0 Etot = -265.2527 EKtot = 238.4128 EPtot = -503.6655 BOND = 67.0622 ANGLE = 172.2560 DIHED = 157.6942 1-4 NB = 67.2810 1-4 EEL = 882.3664 VDWAALS = -110.7652 EELEC = -1433.6722 EGB = -305.8878 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) = 20170.000 TEMP(K) = 340.16 PRESS = 0.0 Etot = -268.8088 EKtot = 255.5152 EPtot = -524.3240 BOND = 75.2441 ANGLE = 151.8644 DIHED = 155.9869 1-4 NB = 56.8934 1-4 EEL = 882.4891 VDWAALS = -110.5043 EELEC = -1433.1374 EGB = -303.1602 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 20171.000 TEMP(K) = 311.08 PRESS = 0.0 Etot = -266.7342 EKtot = 233.6725 EPtot = -500.4067 BOND = 68.3485 ANGLE = 184.4245 DIHED = 145.8585 1-4 NB = 63.3984 1-4 EEL = 870.1258 VDWAALS = -101.1225 EELEC = -1437.7644 EGB = -293.6756 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) = 20172.000 TEMP(K) = 327.83 PRESS = 0.0 Etot = -269.4304 EKtot = 246.2526 EPtot = -515.6831 BOND = 70.1947 ANGLE = 168.6937 DIHED = 153.3186 1-4 NB = 61.8297 1-4 EEL = 877.2099 VDWAALS = -110.1548 EELEC = -1436.9823 EGB = -299.7925 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 20173.000 TEMP(K) = 324.17 PRESS = 0.0 Etot = -266.5239 EKtot = 243.5049 EPtot = -510.0287 BOND = 63.9118 ANGLE = 179.6108 DIHED = 155.0934 1-4 NB = 61.4036 1-4 EEL = 880.9121 VDWAALS = -114.7065 EELEC = -1426.3649 EGB = -309.8891 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) = 20174.000 TEMP(K) = 331.00 PRESS = 0.0 Etot = -267.9836 EKtot = 248.6325 EPtot = -516.6161 BOND = 60.4381 ANGLE = 169.2522 DIHED = 155.0158 1-4 NB = 59.2639 1-4 EEL = 908.6831 VDWAALS = -112.4840 EELEC = -1450.3282 EGB = -306.4571 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 20175.000 TEMP(K) = 333.39 PRESS = 0.0 Etot = -269.0273 EKtot = 250.4275 EPtot = -519.4548 BOND = 66.2017 ANGLE = 167.7109 DIHED = 152.9480 1-4 NB = 66.2188 1-4 EEL = 893.4309 VDWAALS = -113.4589 EELEC = -1424.3816 EGB = -328.1244 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) = 20176.000 TEMP(K) = 339.32 PRESS = 0.0 Etot = -269.7896 EKtot = 254.8816 EPtot = -524.6712 BOND = 55.3550 ANGLE = 171.1435 DIHED = 144.9596 1-4 NB = 65.6929 1-4 EEL = 903.2188 VDWAALS = -115.9514 EELEC = -1420.9444 EGB = -328.1452 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 20177.000 TEMP(K) = 317.15 PRESS = 0.0 Etot = -269.3530 EKtot = 238.2280 EPtot = -507.5810 BOND = 61.8461 ANGLE = 185.8134 DIHED = 158.7368 1-4 NB = 59.2921 1-4 EEL = 872.9811 VDWAALS = -113.3300 EELEC = -1383.8417 EGB = -349.0786 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) = 20178.000 TEMP(K) = 322.36 PRESS = 0.0 Etot = -267.9301 EKtot = 242.1404 EPtot = -510.0705 BOND = 70.5822 ANGLE = 174.6710 DIHED = 149.9878 1-4 NB = 60.1000 1-4 EEL = 887.9057 VDWAALS = -115.5487 EELEC = -1422.6174 EGB = -315.1511 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 20179.000 TEMP(K) = 323.66 PRESS = 0.0 Etot = -266.8013 EKtot = 243.1194 EPtot = -509.9207 BOND = 57.2363 ANGLE = 179.3927 DIHED = 149.6357 1-4 NB = 69.0166 1-4 EEL = 872.7498 VDWAALS = -113.4346 EELEC = -1394.1947 EGB = -330.3226 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) = 20180.000 TEMP(K) = 323.13 PRESS = 0.0 Etot = -267.2308 EKtot = 242.7186 EPtot = -509.9494 BOND = 56.2511 ANGLE = 176.9611 DIHED = 155.5014 1-4 NB = 62.7707 1-4 EEL = 900.8701 VDWAALS = -110.6922 EELEC = -1427.4357 EGB = -324.1761 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 20181.000 TEMP(K) = 334.93 PRESS = 0.0 Etot = -269.3178 EKtot = 251.5887 EPtot = -520.9065 BOND = 70.4297 ANGLE = 152.5324 DIHED = 151.1985 1-4 NB = 64.4585 1-4 EEL = 904.5983 VDWAALS = -108.3007 EELEC = -1413.5577 EGB = -342.2654 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) = 20182.000 TEMP(K) = 336.86 PRESS = 0.0 Etot = -267.8681 EKtot = 253.0372 EPtot = -520.9053 BOND = 70.2275 ANGLE = 162.0304 DIHED = 153.5955 1-4 NB = 60.1877 1-4 EEL = 889.9116 VDWAALS = -107.9656 EELEC = -1447.4516 EGB = -301.4408 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 20183.000 TEMP(K) = 338.75 PRESS = 0.0 Etot = -266.1513 EKtot = 254.4577 EPtot = -520.6090 BOND = 65.7865 ANGLE = 157.9566 DIHED = 151.8882 1-4 NB = 59.9864 1-4 EEL = 892.1209 VDWAALS = -105.7230 EELEC = -1442.0597 EGB = -300.5651 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) = 20184.000 TEMP(K) = 326.61 PRESS = 0.0 Etot = -267.3106 EKtot = 245.3390 EPtot = -512.6497 BOND = 64.3245 ANGLE = 162.1512 DIHED = 151.1925 1-4 NB = 63.8634 1-4 EEL = 885.5008 VDWAALS = -110.3163 EELEC = -1413.9312 EGB = -315.4346 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 20185.000 TEMP(K) = 319.67 PRESS = 0.0 Etot = -264.7353 EKtot = 240.1264 EPtot = -504.8617 BOND = 58.6830 ANGLE = 180.0951 DIHED = 152.6974 1-4 NB = 66.1315 1-4 EEL = 884.8244 VDWAALS = -105.1462 EELEC = -1408.1724 EGB = -333.9745 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) = 20186.000 TEMP(K) = 346.62 PRESS = 0.0 Etot = -266.0605 EKtot = 260.3657 EPtot = -526.4262 BOND = 74.7382 ANGLE = 150.0147 DIHED = 155.1312 1-4 NB = 56.0277 1-4 EEL = 886.4669 VDWAALS = -112.3089 EELEC = -1437.1414 EGB = -299.3546 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 20187.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -263.3000 EKtot = 239.3615 EPtot = -502.6615 BOND = 77.7284 ANGLE = 165.4297 DIHED = 153.8844 1-4 NB = 55.9124 1-4 EEL = 881.6904 VDWAALS = -105.1829 EELEC = -1442.3520 EGB = -289.7718 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) = 20188.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -263.6327 EKtot = 239.7710 EPtot = -503.4037 BOND = 70.8060 ANGLE = 177.2486 DIHED = 161.1317 1-4 NB = 53.2037 1-4 EEL = 856.4890 VDWAALS = -109.5348 EELEC = -1399.0525 EGB = -313.6954 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 20189.000 TEMP(K) = 336.73 PRESS = 0.0 Etot = -263.9222 EKtot = 252.9375 EPtot = -516.8597 BOND = 75.2632 ANGLE = 160.4340 DIHED = 150.4136 1-4 NB = 61.2072 1-4 EEL = 886.9073 VDWAALS = -110.3637 EELEC = -1421.0759 EGB = -319.6454 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) = 20190.000 TEMP(K) = 308.54 PRESS = 0.0 Etot = -261.1392 EKtot = 231.7593 EPtot = -492.8985 BOND = 74.0211 ANGLE = 164.2935 DIHED = 160.7814 1-4 NB = 65.5822 1-4 EEL = 885.8007 VDWAALS = -112.9789 EELEC = -1411.7418 EGB = -318.6567 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 20191.000 TEMP(K) = 331.03 PRESS = 0.0 Etot = -261.1380 EKtot = 248.6522 EPtot = -509.7902 BOND = 57.0747 ANGLE = 179.3981 DIHED = 159.8706 1-4 NB = 58.0348 1-4 EEL = 876.6781 VDWAALS = -115.0112 EELEC = -1412.2783 EGB = -313.5571 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) = 20192.000 TEMP(K) = 334.34 PRESS = 0.0 Etot = -264.4327 EKtot = 251.1407 EPtot = -515.5733 BOND = 68.2195 ANGLE = 145.4095 DIHED = 165.9883 1-4 NB = 62.8111 1-4 EEL = 875.0417 VDWAALS = -105.3511 EELEC = -1413.7458 EGB = -313.9465 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 20193.000 TEMP(K) = 328.51 PRESS = 0.0 Etot = -263.3519 EKtot = 246.7598 EPtot = -510.1117 BOND = 50.9777 ANGLE = 154.0199 DIHED = 164.2285 1-4 NB = 67.0006 1-4 EEL = 910.9191 VDWAALS = -104.1788 EELEC = -1469.3240 EGB = -283.7548 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) = 20194.000 TEMP(K) = 344.02 PRESS = 0.0 Etot = -266.2770 EKtot = 258.4134 EPtot = -524.6904 BOND = 68.1912 ANGLE = 146.9998 DIHED = 153.3746 1-4 NB = 63.0411 1-4 EEL = 880.6200 VDWAALS = -97.9456 EELEC = -1430.7765 EGB = -308.1950 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 20195.000 TEMP(K) = 315.54 PRESS = 0.0 Etot = -265.8574 EKtot = 237.0174 EPtot = -502.8748 BOND = 74.8442 ANGLE = 170.0152 DIHED = 155.2724 1-4 NB = 71.1480 1-4 EEL = 885.1711 VDWAALS = -106.6430 EELEC = -1444.9330 EGB = -307.7498 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) = 20196.000 TEMP(K) = 335.82 PRESS = 0.0 Etot = -264.3267 EKtot = 252.2521 EPtot = -516.5788 BOND = 66.6138 ANGLE = 159.3703 DIHED = 156.6028 1-4 NB = 65.5281 1-4 EEL = 895.6869 VDWAALS = -112.1174 EELEC = -1446.7515 EGB = -301.5117 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 20197.000 TEMP(K) = 323.62 PRESS = 0.0 Etot = -264.7372 EKtot = 243.0933 EPtot = -507.8305 BOND = 77.9612 ANGLE = 160.1963 DIHED = 143.6818 1-4 NB = 64.3953 1-4 EEL = 880.4276 VDWAALS = -107.4229 EELEC = -1414.1403 EGB = -312.9296 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) = 20198.000 TEMP(K) = 343.23 PRESS = 0.0 Etot = -266.7882 EKtot = 257.8190 EPtot = -524.6072 BOND = 55.0448 ANGLE = 182.6058 DIHED = 146.8426 1-4 NB = 58.2882 1-4 EEL = 874.4890 VDWAALS = -109.3108 EELEC = -1426.1006 EGB = -306.4662 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 20199.000 TEMP(K) = 317.91 PRESS = 0.0 Etot = -264.9105 EKtot = 238.7982 EPtot = -503.7086 BOND = 67.5456 ANGLE = 177.1534 DIHED = 148.0555 1-4 NB = 56.3453 1-4 EEL = 866.6513 VDWAALS = -104.1600 EELEC = -1392.0164 EGB = -323.2833 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 75000 TIME(PS) = 20200.000 TEMP(K) = 313.38 PRESS = 0.0 Etot = -267.2145 EKtot = 235.3980 EPtot = -502.6124 BOND = 68.4934 ANGLE = 173.5191 DIHED = 163.1486 1-4 NB = 62.9427 1-4 EEL = 871.6366 VDWAALS = -106.3280 EELEC = -1436.5683 EGB = -299.4566 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 20201.000 TEMP(K) = 319.85 PRESS = 0.0 Etot = -266.4237 EKtot = 240.2606 EPtot = -506.6843 BOND = 69.0188 ANGLE = 158.8343 DIHED = 160.3289 1-4 NB = 63.6343 1-4 EEL = 898.3495 VDWAALS = -108.1084 EELEC = -1455.2324 EGB = -293.5094 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) = 20202.000 TEMP(K) = 313.67 PRESS = 0.0 Etot = -265.1816 EKtot = 235.6129 EPtot = -500.7945 BOND = 73.0749 ANGLE = 167.4179 DIHED = 153.9690 1-4 NB = 62.4433 1-4 EEL = 886.0126 VDWAALS = -108.6922 EELEC = -1436.2993 EGB = -298.7207 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 20203.000 TEMP(K) = 331.73 PRESS = 0.0 Etot = -262.2091 EKtot = 249.1832 EPtot = -511.3923 BOND = 58.4253 ANGLE = 168.9645 DIHED = 151.0191 1-4 NB = 66.6791 1-4 EEL = 861.6737 VDWAALS = -97.8147 EELEC = -1430.2336 EGB = -290.1056 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) = 20204.000 TEMP(K) = 336.85 PRESS = 0.0 Etot = -263.3362 EKtot = 253.0310 EPtot = -516.3672 BOND = 59.9640 ANGLE = 151.2129 DIHED = 150.9854 1-4 NB = 66.7925 1-4 EEL = 900.2594 VDWAALS = -108.6995 EELEC = -1439.1757 EGB = -297.7062 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 20205.000 TEMP(K) = 315.76 PRESS = 0.0 Etot = -263.7126 EKtot = 237.1836 EPtot = -500.8962 BOND = 72.5314 ANGLE = 171.3271 DIHED = 146.4897 1-4 NB = 67.5894 1-4 EEL = 888.8611 VDWAALS = -107.8517 EELEC = -1413.2521 EGB = -326.5912 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) = 20206.000 TEMP(K) = 329.27 PRESS = 0.0 Etot = -266.2544 EKtot = 247.3309 EPtot = -513.5853 BOND = 63.5702 ANGLE = 157.3510 DIHED = 152.6406 1-4 NB = 67.3837 1-4 EEL = 865.9288 VDWAALS = -98.6168 EELEC = -1391.1867 EGB = -330.6560 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 20207.000 TEMP(K) = 327.93 PRESS = 0.0 Etot = -262.3812 EKtot = 246.3279 EPtot = -508.7091 BOND = 76.6247 ANGLE = 159.8521 DIHED = 156.6852 1-4 NB = 61.2201 1-4 EEL = 882.8217 VDWAALS = -107.6532 EELEC = -1444.1229 EGB = -294.1367 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) = 20208.000 TEMP(K) = 335.08 PRESS = 0.0 Etot = -265.5044 EKtot = 251.6997 EPtot = -517.2041 BOND = 71.5687 ANGLE = 161.7249 DIHED = 154.7648 1-4 NB = 65.6088 1-4 EEL = 890.4440 VDWAALS = -106.3759 EELEC = -1454.4556 EGB = -300.4838 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 20209.000 TEMP(K) = 325.79 PRESS = 0.0 Etot = -264.4995 EKtot = 244.7198 EPtot = -509.2193 BOND = 75.2191 ANGLE = 172.5331 DIHED = 144.4622 1-4 NB = 59.4374 1-4 EEL = 896.3778 VDWAALS = -109.4169 EELEC = -1425.6989 EGB = -322.1331 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) = 20210.000 TEMP(K) = 329.85 PRESS = 0.0 Etot = -263.2819 EKtot = 247.7731 EPtot = -511.0550 BOND = 66.8022 ANGLE = 162.7481 DIHED = 154.3207 1-4 NB = 68.4099 1-4 EEL = 898.4723 VDWAALS = -103.4580 EELEC = -1443.2445 EGB = -315.1057 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 20211.000 TEMP(K) = 326.45 PRESS = 0.0 Etot = -264.1390 EKtot = 245.2184 EPtot = -509.3574 BOND = 66.1218 ANGLE = 164.9546 DIHED = 150.9770 1-4 NB = 66.9197 1-4 EEL = 882.4273 VDWAALS = -110.7719 EELEC = -1409.8328 EGB = -320.1530 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) = 20212.000 TEMP(K) = 322.72 PRESS = 0.0 Etot = -263.6196 EKtot = 242.4170 EPtot = -506.0367 BOND = 58.4610 ANGLE = 165.4455 DIHED = 160.6652 1-4 NB = 67.3232 1-4 EEL = 879.9404 VDWAALS = -105.4732 EELEC = -1424.9264 EGB = -307.4724 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 20213.000 TEMP(K) = 331.26 PRESS = 0.0 Etot = -263.3491 EKtot = 248.8277 EPtot = -512.1769 BOND = 69.8066 ANGLE = 166.3456 DIHED = 154.9464 1-4 NB = 59.3806 1-4 EEL = 875.7899 VDWAALS = -111.5050 EELEC = -1417.4681 EGB = -309.4729 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) = 20214.000 TEMP(K) = 308.05 PRESS = 0.0 Etot = -261.8565 EKtot = 231.3969 EPtot = -493.2534 BOND = 67.3611 ANGLE = 173.7971 DIHED = 166.0917 1-4 NB = 66.9154 1-4 EEL = 858.6607 VDWAALS = -120.3584 EELEC = -1392.0511 EGB = -313.6700 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 20215.000 TEMP(K) = 308.21 PRESS = 0.0 Etot = -262.4836 EKtot = 231.5116 EPtot = -493.9952 BOND = 64.5794 ANGLE = 172.9642 DIHED = 163.2668 1-4 NB = 64.1242 1-4 EEL = 871.4312 VDWAALS = -111.4104 EELEC = -1418.4321 EGB = -300.5185 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) = 20216.000 TEMP(K) = 310.63 PRESS = 0.0 Etot = -266.3533 EKtot = 233.3351 EPtot = -499.6884 BOND = 73.8359 ANGLE = 172.3951 DIHED = 155.1064 1-4 NB = 60.4439 1-4 EEL = 874.8009 VDWAALS = -110.2171 EELEC = -1404.5570 EGB = -321.4965 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 20217.000 TEMP(K) = 338.46 PRESS = 0.0 Etot = -268.6045 EKtot = 254.2383 EPtot = -522.8428 BOND = 75.0858 ANGLE = 161.9821 DIHED = 158.9883 1-4 NB = 54.8194 1-4 EEL = 868.7981 VDWAALS = -114.6778 EELEC = -1407.5637 EGB = -320.2752 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) = 20218.000 TEMP(K) = 316.46 PRESS = 0.0 Etot = -264.7467 EKtot = 237.7083 EPtot = -502.4550 BOND = 50.9187 ANGLE = 166.3407 DIHED = 170.4582 1-4 NB = 64.6378 1-4 EEL = 873.1602 VDWAALS = -106.9993 EELEC = -1426.2660 EGB = -294.7052 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 20219.000 TEMP(K) = 344.63 PRESS = 0.0 Etot = -260.8265 EKtot = 258.8752 EPtot = -519.7017 BOND = 66.5545 ANGLE = 168.9285 DIHED = 143.9791 1-4 NB = 62.7201 1-4 EEL = 866.5096 VDWAALS = -111.0237 EELEC = -1398.8587 EGB = -318.5110 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) = 20220.000 TEMP(K) = 317.44 PRESS = 0.0 Etot = -263.7888 EKtot = 238.4493 EPtot = -502.2380 BOND = 63.9266 ANGLE = 176.8238 DIHED = 149.0187 1-4 NB = 63.4413 1-4 EEL = 871.2490 VDWAALS = -105.5519 EELEC = -1400.0249 EGB = -321.1208 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 20221.000 TEMP(K) = 328.15 PRESS = 0.0 Etot = -264.3919 EKtot = 246.4935 EPtot = -510.8855 BOND = 63.0579 ANGLE = 168.6753 DIHED = 152.6523 1-4 NB = 60.9260 1-4 EEL = 877.1860 VDWAALS = -107.3301 EELEC = -1445.4402 EGB = -280.6127 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) = 20222.000 TEMP(K) = 321.07 PRESS = 0.0 Etot = -264.0493 EKtot = 241.1759 EPtot = -505.2252 BOND = 67.3809 ANGLE = 154.1090 DIHED = 158.1035 1-4 NB = 63.9393 1-4 EEL = 887.6818 VDWAALS = -100.8474 EELEC = -1426.7154 EGB = -308.8769 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 20223.000 TEMP(K) = 320.09 PRESS = 0.0 Etot = -263.0786 EKtot = 240.4405 EPtot = -503.5191 BOND = 55.2854 ANGLE = 162.1415 DIHED = 177.1230 1-4 NB = 61.1217 1-4 EEL = 898.2976 VDWAALS = -101.9069 EELEC = -1434.7042 EGB = -320.8772 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) = 20224.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -260.0499 EKtot = 228.2001 EPtot = -488.2500 BOND = 64.4201 ANGLE = 180.5660 DIHED = 153.8584 1-4 NB = 60.4349 1-4 EEL = 873.6285 VDWAALS = -102.7230 EELEC = -1383.2374 EGB = -335.1974 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 20225.000 TEMP(K) = 338.02 PRESS = 0.0 Etot = -257.7189 EKtot = 253.9044 EPtot = -511.6233 BOND = 63.0026 ANGLE = 169.2519 DIHED = 149.6551 1-4 NB = 63.8139 1-4 EEL = 889.6594 VDWAALS = -106.1408 EELEC = -1410.3236 EGB = -330.5420 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) = 20226.000 TEMP(K) = 322.97 PRESS = 0.0 Etot = -257.5603 EKtot = 242.5985 EPtot = -500.1588 BOND = 62.3435 ANGLE = 160.7345 DIHED = 170.5883 1-4 NB = 57.0440 1-4 EEL = 891.6787 VDWAALS = -111.5626 EELEC = -1391.8815 EGB = -339.1037 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 20227.000 TEMP(K) = 306.40 PRESS = 0.0 Etot = -253.8999 EKtot = 230.1558 EPtot = -484.0557 BOND = 77.7844 ANGLE = 163.9820 DIHED = 159.0879 1-4 NB = 64.8761 1-4 EEL = 876.1420 VDWAALS = -104.5110 EELEC = -1405.5839 EGB = -315.8332 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) = 20228.000 TEMP(K) = 320.15 PRESS = 0.0 Etot = -257.8661 EKtot = 240.4835 EPtot = -498.3497 BOND = 76.0436 ANGLE = 169.6693 DIHED = 159.6544 1-4 NB = 56.9965 1-4 EEL = 847.4157 VDWAALS = -100.4672 EELEC = -1413.7078 EGB = -293.9541 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 20229.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -260.9709 EKtot = 228.1253 EPtot = -489.0962 BOND = 62.2343 ANGLE = 165.0479 DIHED = 162.1203 1-4 NB = 73.1673 1-4 EEL = 889.6261 VDWAALS = -107.5980 EELEC = -1395.5712 EGB = -338.1230 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) = 20230.000 TEMP(K) = 308.86 PRESS = 0.0 Etot = -260.0476 EKtot = 232.0058 EPtot = -492.0534 BOND = 80.5476 ANGLE = 162.9442 DIHED = 158.3508 1-4 NB = 60.4861 1-4 EEL = 868.2558 VDWAALS = -100.8719 EELEC = -1408.3481 EGB = -313.4180 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 20231.000 TEMP(K) = 305.32 PRESS = 0.0 Etot = -260.7117 EKtot = 229.3437 EPtot = -490.0553 BOND = 66.3347 ANGLE = 177.2653 DIHED = 155.9186 1-4 NB = 65.0026 1-4 EEL = 885.3793 VDWAALS = -102.9696 EELEC = -1419.4450 EGB = -317.5412 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) = 20232.000 TEMP(K) = 306.54 PRESS = 0.0 Etot = -260.4504 EKtot = 230.2624 EPtot = -490.7128 BOND = 72.5864 ANGLE = 165.3318 DIHED = 166.9967 1-4 NB = 65.1078 1-4 EEL = 888.5997 VDWAALS = -111.5776 EELEC = -1413.2055 EGB = -324.5521 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 20233.000 TEMP(K) = 326.16 PRESS = 0.0 Etot = -261.2884 EKtot = 244.9982 EPtot = -506.2865 BOND = 58.2107 ANGLE = 168.4567 DIHED = 165.0265 1-4 NB = 59.3104 1-4 EEL = 895.2087 VDWAALS = -106.1334 EELEC = -1427.0252 EGB = -319.3409 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) = 20234.000 TEMP(K) = 330.70 PRESS = 0.0 Etot = -260.1509 EKtot = 248.4073 EPtot = -508.5582 BOND = 74.0232 ANGLE = 160.3938 DIHED = 157.3014 1-4 NB = 61.4282 1-4 EEL = 883.0024 VDWAALS = -114.7135 EELEC = -1427.9792 EGB = -302.0145 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 20235.000 TEMP(K) = 317.71 PRESS = 0.0 Etot = -260.6474 EKtot = 238.6531 EPtot = -499.3005 BOND = 77.6385 ANGLE = 154.7176 DIHED = 157.5442 1-4 NB = 65.0033 1-4 EEL = 887.1112 VDWAALS = -106.5458 EELEC = -1404.8367 EGB = -329.9329 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) = 20236.000 TEMP(K) = 340.45 PRESS = 0.0 Etot = -261.6118 EKtot = 255.7341 EPtot = -517.3459 BOND = 57.6541 ANGLE = 159.5774 DIHED = 160.4084 1-4 NB = 61.2429 1-4 EEL = 884.9933 VDWAALS = -101.7775 EELEC = -1458.7809 EGB = -280.6636 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 20237.000 TEMP(K) = 327.72 PRESS = 0.0 Etot = -262.1700 EKtot = 246.1710 EPtot = -508.3410 BOND = 59.8164 ANGLE = 167.7385 DIHED = 162.3659 1-4 NB = 64.7712 1-4 EEL = 880.2689 VDWAALS = -107.6351 EELEC = -1437.1268 EGB = -298.5401 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) = 20238.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -262.5134 EKtot = 226.5549 EPtot = -489.0683 BOND = 61.3898 ANGLE = 170.5335 DIHED = 164.2066 1-4 NB = 67.6584 1-4 EEL = 899.5788 VDWAALS = -110.3285 EELEC = -1439.6753 EGB = -302.4317 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 20239.000 TEMP(K) = 333.19 PRESS = 0.0 Etot = -261.5512 EKtot = 250.2819 EPtot = -511.8331 BOND = 64.0706 ANGLE = 169.6999 DIHED = 152.8549 1-4 NB = 62.9127 1-4 EEL = 863.7650 VDWAALS = -108.9451 EELEC = -1392.3042 EGB = -323.8870 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) = 20240.000 TEMP(K) = 331.59 PRESS = 0.0 Etot = -263.3198 EKtot = 249.0794 EPtot = -512.3993 BOND = 71.2685 ANGLE = 158.6633 DIHED = 156.6552 1-4 NB = 65.6197 1-4 EEL = 873.1085 VDWAALS = -109.7383 EELEC = -1406.3172 EGB = -321.6590 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 20241.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -261.9322 EKtot = 239.9213 EPtot = -501.8535 BOND = 64.9532 ANGLE = 175.1305 DIHED = 156.6982 1-4 NB = 62.7026 1-4 EEL = 865.8033 VDWAALS = -107.4555 EELEC = -1392.8804 EGB = -326.8055 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) = 20242.000 TEMP(K) = 306.61 PRESS = 0.0 Etot = -260.5104 EKtot = 230.3096 EPtot = -490.8200 BOND = 71.6416 ANGLE = 165.7039 DIHED = 158.5970 1-4 NB = 65.0733 1-4 EEL = 884.7396 VDWAALS = -92.2448 EELEC = -1441.2471 EGB = -303.0834 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 20243.000 TEMP(K) = 317.79 PRESS = 0.0 Etot = -260.1013 EKtot = 238.7142 EPtot = -498.8155 BOND = 65.6818 ANGLE = 174.1859 DIHED = 160.3591 1-4 NB = 61.8930 1-4 EEL = 875.5000 VDWAALS = -106.6281 EELEC = -1444.1520 EGB = -285.6552 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) = 20244.000 TEMP(K) = 321.77 PRESS = 0.0 Etot = -257.8460 EKtot = 241.7038 EPtot = -499.5498 BOND = 48.3413 ANGLE = 169.9195 DIHED = 166.0045 1-4 NB = 74.4758 1-4 EEL = 887.7196 VDWAALS = -107.2035 EELEC = -1448.6171 EGB = -290.1899 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 20245.000 TEMP(K) = 327.75 PRESS = 0.0 Etot = -263.1069 EKtot = 246.1903 EPtot = -509.2972 BOND = 75.9316 ANGLE = 159.5613 DIHED = 154.1208 1-4 NB = 62.5088 1-4 EEL = 884.0951 VDWAALS = -104.8479 EELEC = -1410.2148 EGB = -330.4520 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) = 20246.000 TEMP(K) = 335.69 PRESS = 0.0 Etot = -261.3482 EKtot = 252.1528 EPtot = -513.5009 BOND = 63.4744 ANGLE = 163.9886 DIHED = 151.6802 1-4 NB = 60.2144 1-4 EEL = 894.7787 VDWAALS = -114.1618 EELEC = -1403.0996 EGB = -330.3760 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 20247.000 TEMP(K) = 298.01 PRESS = 0.0 Etot = -260.2589 EKtot = 223.8527 EPtot = -484.1116 BOND = 70.0796 ANGLE = 168.5309 DIHED = 163.4478 1-4 NB = 66.7619 1-4 EEL = 884.6950 VDWAALS = -106.4878 EELEC = -1412.5499 EGB = -318.5892 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) = 20248.000 TEMP(K) = 333.12 PRESS = 0.0 Etot = -259.1894 EKtot = 250.2286 EPtot = -509.4180 BOND = 56.8121 ANGLE = 160.8635 DIHED = 161.3150 1-4 NB = 67.8705 1-4 EEL = 875.8324 VDWAALS = -107.5438 EELEC = -1394.9818 EGB = -329.5857 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 20249.000 TEMP(K) = 315.74 PRESS = 0.0 Etot = -260.2896 EKtot = 237.1701 EPtot = -497.4597 BOND = 67.3768 ANGLE = 159.7067 DIHED = 159.0634 1-4 NB = 61.8735 1-4 EEL = 892.3340 VDWAALS = -99.0387 EELEC = -1415.6820 EGB = -323.0935 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) = 20250.000 TEMP(K) = 324.30 PRESS = 0.0 Etot = -260.9762 EKtot = 243.6002 EPtot = -504.5764 BOND = 68.5588 ANGLE = 155.7216 DIHED = 172.6363 1-4 NB = 54.9503 1-4 EEL = 886.4378 VDWAALS = -107.3630 EELEC = -1416.8474 EGB = -318.6707 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 20251.000 TEMP(K) = 305.49 PRESS = 0.0 Etot = -262.1320 EKtot = 229.4690 EPtot = -491.6010 BOND = 58.6302 ANGLE = 172.9778 DIHED = 165.6534 1-4 NB = 66.1337 1-4 EEL = 890.8295 VDWAALS = -112.6307 EELEC = -1439.0421 EGB = -294.1528 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) = 20252.000 TEMP(K) = 340.01 PRESS = 0.0 Etot = -261.5947 EKtot = 255.3980 EPtot = -516.9926 BOND = 60.6359 ANGLE = 158.2827 DIHED = 155.7578 1-4 NB = 58.8569 1-4 EEL = 887.8201 VDWAALS = -104.2493 EELEC = -1434.5842 EGB = -299.5125 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 20253.000 TEMP(K) = 334.62 PRESS = 0.0 Etot = -261.4967 EKtot = 251.3535 EPtot = -512.8502 BOND = 68.0691 ANGLE = 164.8905 DIHED = 157.2294 1-4 NB = 62.5726 1-4 EEL = 895.5103 VDWAALS = -110.3465 EELEC = -1444.3213 EGB = -306.4544 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) = 20254.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -260.1635 EKtot = 239.8764 EPtot = -500.0399 BOND = 60.9617 ANGLE = 177.5445 DIHED = 159.2510 1-4 NB = 59.7604 1-4 EEL = 868.9730 VDWAALS = -100.0157 EELEC = -1419.0268 EGB = -307.4879 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 20255.000 TEMP(K) = 327.97 PRESS = 0.0 Etot = -261.5341 EKtot = 246.3571 EPtot = -507.8912 BOND = 54.8149 ANGLE = 169.1366 DIHED = 148.9629 1-4 NB = 63.7108 1-4 EEL = 882.4170 VDWAALS = -101.5568 EELEC = -1418.5984 EGB = -306.7782 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) = 20256.000 TEMP(K) = 329.09 PRESS = 0.0 Etot = -263.6425 EKtot = 247.2011 EPtot = -510.8435 BOND = 56.5005 ANGLE = 174.9118 DIHED = 152.1058 1-4 NB = 60.2896 1-4 EEL = 890.9116 VDWAALS = -109.4773 EELEC = -1424.7276 EGB = -311.3579 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 20257.000 TEMP(K) = 321.50 PRESS = 0.0 Etot = -261.5575 EKtot = 241.4958 EPtot = -503.0532 BOND = 63.2586 ANGLE = 171.0908 DIHED = 152.6912 1-4 NB = 63.9998 1-4 EEL = 890.1186 VDWAALS = -99.2140 EELEC = -1449.8468 EGB = -295.1515 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) = 20258.000 TEMP(K) = 337.43 PRESS = 0.0 Etot = -261.7444 EKtot = 253.4640 EPtot = -515.2084 BOND = 69.8727 ANGLE = 155.8873 DIHED = 159.2406 1-4 NB = 58.4004 1-4 EEL = 870.1843 VDWAALS = -108.1528 EELEC = -1374.2102 EGB = -346.4307 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 20259.000 TEMP(K) = 307.46 PRESS = 0.0 Etot = -259.4158 EKtot = 230.9536 EPtot = -490.3694 BOND = 72.7575 ANGLE = 167.4137 DIHED = 164.1214 1-4 NB = 63.7229 1-4 EEL = 902.4941 VDWAALS = -106.1629 EELEC = -1442.1873 EGB = -312.5288 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) = 20260.000 TEMP(K) = 335.47 PRESS = 0.0 Etot = -260.3703 EKtot = 251.9881 EPtot = -512.3584 BOND = 59.9688 ANGLE = 158.7369 DIHED = 154.6076 1-4 NB = 65.1491 1-4 EEL = 902.8137 VDWAALS = -105.5894 EELEC = -1436.8901 EGB = -311.1549 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 20261.000 TEMP(K) = 332.13 PRESS = 0.0 Etot = -259.5223 EKtot = 249.4835 EPtot = -509.0058 BOND = 58.8524 ANGLE = 174.8327 DIHED = 146.6350 1-4 NB = 65.3162 1-4 EEL = 870.7324 VDWAALS = -100.8818 EELEC = -1436.6929 EGB = -287.7997 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) = 20262.000 TEMP(K) = 311.33 PRESS = 0.0 Etot = -258.9770 EKtot = 233.8583 EPtot = -492.8353 BOND = 56.6000 ANGLE = 173.3144 DIHED = 165.7524 1-4 NB = 67.6181 1-4 EEL = 883.9580 VDWAALS = -109.2020 EELEC = -1407.7893 EGB = -323.0870 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 20263.000 TEMP(K) = 321.00 PRESS = 0.0 Etot = -259.6062 EKtot = 241.1192 EPtot = -500.7254 BOND = 69.8581 ANGLE = 157.5731 DIHED = 151.9524 1-4 NB = 68.8778 1-4 EEL = 894.7599 VDWAALS = -105.5114 EELEC = -1434.5324 EGB = -303.7028 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) = 20264.000 TEMP(K) = 297.66 PRESS = 0.0 Etot = -260.7114 EKtot = 223.5896 EPtot = -484.3010 BOND = 71.7334 ANGLE = 183.5290 DIHED = 159.7592 1-4 NB = 60.2219 1-4 EEL = 874.8790 VDWAALS = -112.8602 EELEC = -1410.0232 EGB = -311.5400 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 20265.000 TEMP(K) = 328.19 PRESS = 0.0 Etot = -262.1851 EKtot = 246.5263 EPtot = -508.7114 BOND = 53.3476 ANGLE = 173.6726 DIHED = 145.6715 1-4 NB = 72.0250 1-4 EEL = 888.8905 VDWAALS = -112.7374 EELEC = -1421.1901 EGB = -308.3912 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) = 20266.000 TEMP(K) = 317.85 PRESS = 0.0 Etot = -260.7275 EKtot