------------------------------------------------------- Amber 9 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/02/2005 at 20:09:44 [-O]verwriting output File Assignments: | MDIN: equil3.in | MDOUT: equil3.out |INPCRD: equil2.rst | PARM: TC5b.prmtop |RESTRT: equil3.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: equil3.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Stage 2 equilibration 1 10-15ns &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 = 10050.000 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) = 10051.000 TEMP(K) = 329.40 PRESS = 0.0 Etot = -235.6502 EKtot = 247.4315 EPtot = -483.0817 BOND = 65.6140 ANGLE = 161.5030 DIHED = 153.9364 1-4 NB = 60.5294 1-4 EEL = 872.0857 VDWAALS = -91.2920 EELEC = -1303.1215 EGB = -402.3367 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10052.000 TEMP(K) = 329.98 PRESS = 0.0 Etot = -236.1015 EKtot = 247.8646 EPtot = -483.9661 BOND = 70.1932 ANGLE = 167.7950 DIHED = 151.1500 1-4 NB = 62.8107 1-4 EEL = 868.2629 VDWAALS = -99.5511 EELEC = -1333.6925 EGB = -370.9342 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 10053.000 TEMP(K) = 322.36 PRESS = 0.0 Etot = -236.6940 EKtot = 242.1414 EPtot = -478.8354 BOND = 72.2813 ANGLE = 174.9256 DIHED = 146.4897 1-4 NB = 62.2503 1-4 EEL = 848.0248 VDWAALS = -96.1166 EELEC = -1292.0169 EGB = -394.6735 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10054.000 TEMP(K) = 313.64 PRESS = 0.0 Etot = -239.1954 EKtot = 235.5914 EPtot = -474.7868 BOND = 60.2816 ANGLE = 172.4008 DIHED = 160.0980 1-4 NB = 69.0437 1-4 EEL = 876.0181 VDWAALS = -101.5463 EELEC = -1329.6330 EGB = -381.4497 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 10055.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -243.3269 EKtot = 228.7186 EPtot = -472.0455 BOND = 65.1852 ANGLE = 178.4482 DIHED = 156.2619 1-4 NB = 64.0760 1-4 EEL = 881.1669 VDWAALS = -102.6492 EELEC = -1320.1131 EGB = -394.4215 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10056.000 TEMP(K) = 314.19 PRESS = 0.0 Etot = -245.8162 EKtot = 236.0049 EPtot = -481.8211 BOND = 76.0283 ANGLE = 168.8612 DIHED = 150.0799 1-4 NB = 58.9324 1-4 EEL = 868.4767 VDWAALS = -95.3735 EELEC = -1308.1114 EGB = -400.7147 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 10057.000 TEMP(K) = 322.07 PRESS = 0.0 Etot = -245.0439 EKtot = 241.9258 EPtot = -486.9697 BOND = 76.1273 ANGLE = 164.7811 DIHED = 148.3913 1-4 NB = 60.8357 1-4 EEL = 865.5660 VDWAALS = -101.8456 EELEC = -1319.9529 EGB = -380.8725 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10058.000 TEMP(K) = 343.73 PRESS = 0.0 Etot = -243.4842 EKtot = 258.1992 EPtot = -501.6834 BOND = 66.5159 ANGLE = 160.9904 DIHED = 151.9612 1-4 NB = 56.8115 1-4 EEL = 853.8103 VDWAALS = -107.9432 EELEC = -1293.6826 EGB = -390.1470 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 10059.000 TEMP(K) = 340.10 PRESS = 0.0 Etot = -243.8211 EKtot = 255.4691 EPtot = -499.2902 BOND = 65.2194 ANGLE = 158.1330 DIHED = 149.6639 1-4 NB = 64.8681 1-4 EEL = 879.2553 VDWAALS = -99.4292 EELEC = -1338.8781 EGB = -378.1226 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10060.000 TEMP(K) = 334.14 PRESS = 0.0 Etot = -243.2350 EKtot = 250.9936 EPtot = -494.2287 BOND = 61.4095 ANGLE = 149.5524 DIHED = 159.9169 1-4 NB = 66.7329 1-4 EEL = 899.5980 VDWAALS = -96.7712 EELEC = -1337.6550 EGB = -397.0122 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 10061.000 TEMP(K) = 323.94 PRESS = 0.0 Etot = -239.5532 EKtot = 243.3336 EPtot = -482.8868 BOND = 61.4793 ANGLE = 177.4558 DIHED = 151.5180 1-4 NB = 64.0196 1-4 EEL = 862.4201 VDWAALS = -99.9841 EELEC = -1310.2597 EGB = -389.5357 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10062.000 TEMP(K) = 334.16 PRESS = 0.0 Etot = -239.7071 EKtot = 251.0055 EPtot = -490.7126 BOND = 54.1273 ANGLE = 164.5768 DIHED = 165.5286 1-4 NB = 61.3057 1-4 EEL = 882.8802 VDWAALS = -94.0271 EELEC = -1337.1170 EGB = -387.9870 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 10063.000 TEMP(K) = 334.24 PRESS = 0.0 Etot = -239.3377 EKtot = 251.0708 EPtot = -490.4085 BOND = 71.6285 ANGLE = 173.9380 DIHED = 136.3768 1-4 NB = 63.6690 1-4 EEL = 872.8243 VDWAALS = -96.8267 EELEC = -1324.3398 EGB = -387.6787 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10064.000 TEMP(K) = 321.52 PRESS = 0.0 Etot = -238.1923 EKtot = 241.5153 EPtot = -479.7076 BOND = 64.2381 ANGLE = 180.9630 DIHED = 143.8834 1-4 NB = 62.7891 1-4 EEL = 863.9296 VDWAALS = -99.2743 EELEC = -1298.6543 EGB = -397.5823 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 10065.000 TEMP(K) = 323.97 PRESS = 0.0 Etot = -237.9631 EKtot = 243.3533 EPtot = -481.3164 BOND = 63.4725 ANGLE = 178.0131 DIHED = 146.6698 1-4 NB = 62.8682 1-4 EEL = 888.9787 VDWAALS = -99.0125 EELEC = -1320.8874 EGB = -401.4188 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10066.000 TEMP(K) = 336.77 PRESS = 0.0 Etot = -242.1766 EKtot = 252.9644 EPtot = -495.1410 BOND = 54.8602 ANGLE = 156.9954 DIHED = 155.1053 1-4 NB = 65.3449 1-4 EEL = 904.0628 VDWAALS = -99.8996 EELEC = -1340.2455 EGB = -391.3644 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 10067.000 TEMP(K) = 308.66 PRESS = 0.0 Etot = -237.0470 EKtot = 231.8493 EPtot = -468.8963 BOND = 73.6058 ANGLE = 191.5361 DIHED = 150.5763 1-4 NB = 58.6578 1-4 EEL = 864.4378 VDWAALS = -95.2730 EELEC = -1324.5427 EGB = -387.8943 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10068.000 TEMP(K) = 328.40 PRESS = 0.0 Etot = -238.7657 EKtot = 246.6801 EPtot = -485.4458 BOND = 60.5729 ANGLE = 174.7185 DIHED = 151.9669 1-4 NB = 62.6383 1-4 EEL = 872.4860 VDWAALS = -96.3281 EELEC = -1328.3162 EGB = -383.1841 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 10069.000 TEMP(K) = 328.17 PRESS = 0.0 Etot = -238.2475 EKtot = 246.5068 EPtot = -484.7543 BOND = 66.3516 ANGLE = 156.8555 DIHED = 155.3674 1-4 NB = 67.4425 1-4 EEL = 873.5715 VDWAALS = -102.2383 EELEC = -1301.6515 EGB = -400.4531 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10070.000 TEMP(K) = 330.28 PRESS = 0.0 Etot = -234.4243 EKtot = 248.0895 EPtot = -482.5138 BOND = 68.8039 ANGLE = 168.7500 DIHED = 145.9416 1-4 NB = 59.0967 1-4 EEL = 855.5198 VDWAALS = -93.3727 EELEC = -1305.6720 EGB = -381.5809 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 10071.000 TEMP(K) = 306.60 PRESS = 0.0 Etot = -237.4738 EKtot = 230.3016 EPtot = -467.7754 BOND = 64.3917 ANGLE = 183.5437 DIHED = 160.2109 1-4 NB = 59.6700 1-4 EEL = 879.4374 VDWAALS = -99.8066 EELEC = -1357.9291 EGB = -357.2934 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10072.000 TEMP(K) = 310.20 PRESS = 0.0 Etot = -239.0205 EKtot = 233.0094 EPtot = -472.0299 BOND = 72.9684 ANGLE = 175.5707 DIHED = 162.8937 1-4 NB = 59.5382 1-4 EEL = 852.6993 VDWAALS = -100.2187 EELEC = -1332.2266 EGB = -363.2548 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 10073.000 TEMP(K) = 328.38 PRESS = 0.0 Etot = -241.1914 EKtot = 246.6641 EPtot = -487.8555 BOND = 67.3098 ANGLE = 156.9726 DIHED = 152.9908 1-4 NB = 61.9390 1-4 EEL = 879.1788 VDWAALS = -93.5041 EELEC = -1336.0073 EGB = -376.7351 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10074.000 TEMP(K) = 313.67 PRESS = 0.0 Etot = -238.9264 EKtot = 235.6162 EPtot = -474.5426 BOND = 64.2584 ANGLE = 176.6214 DIHED = 154.7669 1-4 NB = 63.1090 1-4 EEL = 854.7856 VDWAALS = -96.0505 EELEC = -1311.0545 EGB = -380.9789 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 10075.000 TEMP(K) = 312.22 PRESS = 0.0 Etot = -239.1905 EKtot = 234.5256 EPtot = -473.7161 BOND = 60.9674 ANGLE = 173.6664 DIHED = 159.2766 1-4 NB = 62.3872 1-4 EEL = 860.0358 VDWAALS = -101.4454 EELEC = -1299.4074 EGB = -389.1966 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10076.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -237.2018 EKtot = 227.4249 EPtot = -464.6267 BOND = 62.6397 ANGLE = 174.1487 DIHED = 161.9171 1-4 NB = 60.7900 1-4 EEL = 864.5930 VDWAALS = -88.6908 EELEC = -1302.5996 EGB = -397.4248 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 10077.000 TEMP(K) = 316.06 PRESS = 0.0 Etot = -236.3210 EKtot = 237.4103 EPtot = -473.7313 BOND = 64.4185 ANGLE = 159.6576 DIHED = 160.7891 1-4 NB = 62.2160 1-4 EEL = 892.0075 VDWAALS = -97.0778 EELEC = -1319.1939 EGB = -396.5483 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10078.000 TEMP(K) = 336.12 PRESS = 0.0 Etot = -236.2498 EKtot = 252.4789 EPtot = -488.7287 BOND = 59.1268 ANGLE = 158.0345 DIHED = 159.3313 1-4 NB = 63.1621 1-4 EEL = 879.8243 VDWAALS = -97.3768 EELEC = -1346.7281 EGB = -364.1028 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 10079.000 TEMP(K) = 324.61 PRESS = 0.0 Etot = -233.7657 EKtot = 243.8341 EPtot = -477.5998 BOND = 55.6604 ANGLE = 166.6616 DIHED = 155.3699 1-4 NB = 71.2214 1-4 EEL = 887.2144 VDWAALS = -94.0451 EELEC = -1348.7779 EGB = -370.9044 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10080.000 TEMP(K) = 333.63 PRESS = 0.0 Etot = -236.3044 EKtot = 250.6086 EPtot = -486.9131 BOND = 57.5435 ANGLE = 165.8966 DIHED = 151.7856 1-4 NB = 62.9791 1-4 EEL = 882.5418 VDWAALS = -89.2696 EELEC = -1338.0081 EGB = -380.3820 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 10081.000 TEMP(K) = 335.96 PRESS = 0.0 Etot = -237.8328 EKtot = 252.3619 EPtot = -490.1947 BOND = 61.7197 ANGLE = 148.0169 DIHED = 150.6149 1-4 NB = 63.2980 1-4 EEL = 873.0003 VDWAALS = -88.9753 EELEC = -1288.9450 EGB = -408.9244 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10082.000 TEMP(K) = 320.24 PRESS = 0.0 Etot = -233.4902 EKtot = 240.5533 EPtot = -474.0435 BOND = 63.9923 ANGLE = 164.1528 DIHED = 146.1279 1-4 NB = 67.2543 1-4 EEL = 869.8013 VDWAALS = -93.9340 EELEC = -1278.9327 EGB = -412.5054 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 10083.000 TEMP(K) = 327.17 PRESS = 0.0 Etot = -233.5242 EKtot = 245.7582 EPtot = -479.2824 BOND = 59.3676 ANGLE = 168.9178 DIHED = 153.3361 1-4 NB = 63.4727 1-4 EEL = 889.0594 VDWAALS = -96.6215 EELEC = -1252.1290 EGB = -464.6855 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10084.000 TEMP(K) = 320.67 PRESS = 0.0 Etot = -233.5468 EKtot = 240.8709 EPtot = -474.4177 BOND = 69.8031 ANGLE = 158.3327 DIHED = 154.2477 1-4 NB = 60.6003 1-4 EEL = 885.0528 VDWAALS = -91.8040 EELEC = -1265.8032 EGB = -444.8471 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 10085.000 TEMP(K) = 335.16 PRESS = 0.0 Etot = -233.0337 EKtot = 251.7615 EPtot = -484.7952 BOND = 55.1240 ANGLE = 157.3444 DIHED = 148.5660 1-4 NB = 67.3197 1-4 EEL = 884.0467 VDWAALS = -90.7715 EELEC = -1246.5243 EGB = -459.9002 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10086.000 TEMP(K) = 317.74 PRESS = 0.0 Etot = -228.2918 EKtot = 238.6751 EPtot = -466.9669 BOND = 70.5392 ANGLE = 166.6494 DIHED = 149.0280 1-4 NB = 61.0326 1-4 EEL = 870.0066 VDWAALS = -91.3931 EELEC = -1215.8314 EGB = -476.9981 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 10087.000 TEMP(K) = 324.56 PRESS = 0.0 Etot = -227.9321 EKtot = 243.7934 EPtot = -471.7255 BOND = 54.6437 ANGLE = 177.4474 DIHED = 159.3129 1-4 NB = 59.9419 1-4 EEL = 894.6437 VDWAALS = -94.1491 EELEC = -1282.2401 EGB = -441.3259 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10088.000 TEMP(K) = 321.41 PRESS = 0.0 Etot = -226.1018 EKtot = 241.4303 EPtot = -467.5321 BOND = 67.3591 ANGLE = 169.3721 DIHED = 166.5162 1-4 NB = 59.1027 1-4 EEL = 874.0368 VDWAALS = -93.1680 EELEC = -1267.5165 EGB = -443.2345 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 10089.000 TEMP(K) = 338.99 PRESS = 0.0 Etot = -230.6818 EKtot = 254.6324 EPtot = -485.3142 BOND = 69.2601 ANGLE = 166.4439 DIHED = 149.7839 1-4 NB = 57.4656 1-4 EEL = 874.0377 VDWAALS = -100.0150 EELEC = -1255.1516 EGB = -447.1388 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10090.000 TEMP(K) = 320.46 PRESS = 0.0 Etot = -233.1123 EKtot = 240.7192 EPtot = -473.8315 BOND = 59.3524 ANGLE = 177.3844 DIHED = 156.1086 1-4 NB = 64.1114 1-4 EEL = 892.8588 VDWAALS = -100.7624 EELEC = -1275.0501 EGB = -447.8347 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 10091.000 TEMP(K) = 309.83 PRESS = 0.0 Etot = -231.9397 EKtot = 232.7337 EPtot = -464.6734 BOND = 68.1525 ANGLE = 180.3278 DIHED = 153.5153 1-4 NB = 61.9988 1-4 EEL = 870.2648 VDWAALS = -95.7910 EELEC = -1229.4947 EGB = -473.6469 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10092.000 TEMP(K) = 321.34 PRESS = 0.0 Etot = -231.9576 EKtot = 241.3753 EPtot = -473.3329 BOND = 80.6965 ANGLE = 155.6631 DIHED = 160.1424 1-4 NB = 52.5789 1-4 EEL = 901.5819 VDWAALS = -101.2415 EELEC = -1248.8090 EGB = -473.9452 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 10093.000 TEMP(K) = 336.30 PRESS = 0.0 Etot = -234.5822 EKtot = 252.6155 EPtot = -487.1977 BOND = 75.0110 ANGLE = 146.9578 DIHED = 153.9685 1-4 NB = 68.5263 1-4 EEL = 892.6518 VDWAALS = -98.3213 EELEC = -1264.9236 EGB = -461.0681 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 22000 TIME(PS) = 10094.000 TEMP(K) = 328.33 PRESS = 0.0 Etot = -231.4524 EKtot = 246.6297 EPtot = -478.0821 BOND = 69.3492 ANGLE = 170.9796 DIHED = 144.8718 1-4 NB = 64.0218 1-4 EEL = 891.0634 VDWAALS = -94.9441 EELEC = -1276.6266 EGB = -446.7971 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 10095.000 TEMP(K) = 321.21 PRESS = 0.0 Etot = -233.8864 EKtot = 241.2764 EPtot = -475.1627 BOND = 70.4960 ANGLE = 163.6379 DIHED = 158.3493 1-4 NB = 59.8710 1-4 EEL = 894.2786 VDWAALS = -96.8468 EELEC = -1276.5908 EGB = -448.3579 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10096.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -231.1332 EKtot = 239.6305 EPtot = -470.7636 BOND = 64.2695 ANGLE = 178.4982 DIHED = 152.9761 1-4 NB = 59.7003 1-4 EEL = 891.3125 VDWAALS = -94.1194 EELEC = -1305.1664 EGB = -418.2344 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 10097.000 TEMP(K) = 327.90 PRESS = 0.0 Etot = -237.6310 EKtot = 246.3057 EPtot = -483.9368 BOND = 54.5999 ANGLE = 167.9831 DIHED = 161.5485 1-4 NB = 60.5612 1-4 EEL = 909.8231 VDWAALS = -95.2928 EELEC = -1297.3007 EGB = -445.8591 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10098.000 TEMP(K) = 343.48 PRESS = 0.0 Etot = -237.4907 EKtot = 258.0094 EPtot = -495.5001 BOND = 63.6220 ANGLE = 144.5702 DIHED = 161.4172 1-4 NB = 60.6868 1-4 EEL = 894.2939 VDWAALS = -95.5164 EELEC = -1267.5218 EGB = -457.0520 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 10099.000 TEMP(K) = 332.39 PRESS = 0.0 Etot = -237.7298 EKtot = 249.6806 EPtot = -487.4104 BOND = 68.2571 ANGLE = 155.9356 DIHED = 156.2066 1-4 NB = 62.7089 1-4 EEL = 883.5961 VDWAALS = -94.8239 EELEC = -1266.3302 EGB = -452.9607 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10100.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -240.9259 EKtot = 239.4597 EPtot = -480.3856 BOND = 55.4652 ANGLE = 174.7267 DIHED = 152.3162 1-4 NB = 63.2580 1-4 EEL = 884.0118 VDWAALS = -96.0952 EELEC = -1275.0823 EGB = -438.9860 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 10101.000 TEMP(K) = 335.09 PRESS = 0.0 Etot = -239.2677 EKtot = 251.7067 EPtot = -490.9744 BOND = 56.7634 ANGLE = 161.3676 DIHED = 160.1404 1-4 NB = 59.8132 1-4 EEL = 891.0720 VDWAALS = -102.7667 EELEC = -1261.8239 EGB = -455.5403 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10102.000 TEMP(K) = 325.70 PRESS = 0.0 Etot = -235.1586 EKtot = 244.6519 EPtot = -479.8106 BOND = 57.5519 ANGLE = 166.8686 DIHED = 152.2929 1-4 NB = 63.9446 1-4 EEL = 912.3844 VDWAALS = -96.5391 EELEC = -1289.7252 EGB = -446.5888 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 10103.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -236.9367 EKtot = 240.0470 EPtot = -476.9837 BOND = 67.1101 ANGLE = 161.1109 DIHED = 154.0058 1-4 NB = 66.7714 1-4 EEL = 897.1731 VDWAALS = -90.8790 EELEC = -1295.2325 EGB = -437.0436 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10104.000 TEMP(K) = 328.10 PRESS = 0.0 Etot = -235.0121 EKtot = 246.4565 EPtot = -481.4686 BOND = 71.7221 ANGLE = 164.2868 DIHED = 152.3357 1-4 NB = 57.6914 1-4 EEL = 904.9157 VDWAALS = -97.1410 EELEC = -1280.7084 EGB = -454.5707 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 10105.000 TEMP(K) = 310.45 PRESS = 0.0 Etot = -234.5859 EKtot = 233.2000 EPtot = -467.7859 BOND = 63.2748 ANGLE = 168.9812 DIHED = 162.4800 1-4 NB = 64.9844 1-4 EEL = 889.6576 VDWAALS = -95.7313 EELEC = -1253.0327 EGB = -468.3999 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10106.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -236.5735 EKtot = 239.6994 EPtot = -476.2729 BOND = 71.1663 ANGLE = 169.0862 DIHED = 139.8498 1-4 NB = 64.5484 1-4 EEL = 899.9022 VDWAALS = -92.0570 EELEC = -1294.0720 EGB = -434.6969 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 10107.000 TEMP(K) = 334.57 PRESS = 0.0 Etot = -239.9535 EKtot = 251.3158 EPtot = -491.2693 BOND = 57.0871 ANGLE = 172.4185 DIHED = 155.5841 1-4 NB = 62.0319 1-4 EEL = 888.6637 VDWAALS = -95.4822 EELEC = -1271.0742 EGB = -460.4983 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10108.000 TEMP(K) = 312.06 PRESS = 0.0 Etot = -240.3776 EKtot = 234.4077 EPtot = -474.7853 BOND = 73.2073 ANGLE = 158.7613 DIHED = 158.1841 1-4 NB = 65.5162 1-4 EEL = 896.1965 VDWAALS = -97.1387 EELEC = -1273.2391 EGB = -456.2731 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 10109.000 TEMP(K) = 323.13 PRESS = 0.0 Etot = -235.4735 EKtot = 242.7194 EPtot = -478.1930 BOND = 57.6077 ANGLE = 164.1530 DIHED = 162.6623 1-4 NB = 67.2896 1-4 EEL = 897.7686 VDWAALS = -101.4340 EELEC = -1278.5244 EGB = -447.7157 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10110.000 TEMP(K) = 332.83 PRESS = 0.0 Etot = -237.6292 EKtot = 250.0094 EPtot = -487.6386 BOND = 70.7094 ANGLE = 154.6715 DIHED = 159.9302 1-4 NB = 60.6334 1-4 EEL = 890.4975 VDWAALS = -101.5933 EELEC = -1264.5900 EGB = -457.8973 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 10111.000 TEMP(K) = 323.22 PRESS = 0.0 Etot = -234.5389 EKtot = 242.7908 EPtot = -477.3297 BOND = 69.4596 ANGLE = 170.8842 DIHED = 150.8263 1-4 NB = 60.7096 1-4 EEL = 880.3682 VDWAALS = -93.3880 EELEC = -1289.8280 EGB = -426.3617 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10112.000 TEMP(K) = 341.40 PRESS = 0.0 Etot = -238.1341 EKtot = 256.4425 EPtot = -494.5766 BOND = 61.2978 ANGLE = 159.0046 DIHED = 156.5626 1-4 NB = 60.5786 1-4 EEL = 906.5390 VDWAALS = -100.1361 EELEC = -1302.2139 EGB = -436.2092 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 10113.000 TEMP(K) = 323.09 PRESS = 0.0 Etot = -238.8763 EKtot = 242.6913 EPtot = -481.5676 BOND = 68.8873 ANGLE = 162.2730 DIHED = 146.7817 1-4 NB = 67.6143 1-4 EEL = 899.3854 VDWAALS = -95.6467 EELEC = -1295.4611 EGB = -435.4016 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10114.000 TEMP(K) = 324.22 PRESS = 0.0 Etot = -236.5012 EKtot = 243.5406 EPtot = -480.0418 BOND = 77.7733 ANGLE = 153.6433 DIHED = 162.1614 1-4 NB = 61.3698 1-4 EEL = 888.4848 VDWAALS = -91.1779 EELEC = -1281.4839 EGB = -450.8126 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 10115.000 TEMP(K) = 305.59 PRESS = 0.0 Etot = -239.1713 EKtot = 229.5439 EPtot = -468.7153 BOND = 63.2274 ANGLE = 183.9547 DIHED = 149.0160 1-4 NB = 62.5533 1-4 EEL = 903.8072 VDWAALS = -93.4358 EELEC = -1290.9521 EGB = -446.8861 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10116.000 TEMP(K) = 309.47 PRESS = 0.0 Etot = -237.8154 EKtot = 232.4625 EPtot = -470.2779 BOND = 62.2229 ANGLE = 185.7491 DIHED = 152.9546 1-4 NB = 63.5362 1-4 EEL = 894.7131 VDWAALS = -100.8755 EELEC = -1285.8042 EGB = -442.7741 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 10117.000 TEMP(K) = 320.30 PRESS = 0.0 Etot = -241.8194 EKtot = 240.5925 EPtot = -482.4118 BOND = 66.1105 ANGLE = 178.3016 DIHED = 152.4782 1-4 NB = 62.6255 1-4 EEL = 892.7396 VDWAALS = -98.7172 EELEC = -1304.2763 EGB = -431.6738 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10118.000 TEMP(K) = 345.74 PRESS = 0.0 Etot = -248.9363 EKtot = 259.7060 EPtot = -508.6423 BOND = 58.9341 ANGLE = 150.3508 DIHED = 156.8558 1-4 NB = 59.6445 1-4 EEL = 900.7434 VDWAALS = -103.2290 EELEC = -1292.9458 EGB = -438.9960 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 10119.000 TEMP(K) = 317.39 PRESS = 0.0 Etot = -242.2771 EKtot = 238.4133 EPtot = -480.6904 BOND = 62.2052 ANGLE = 161.4704 DIHED = 160.1403 1-4 NB = 58.3985 1-4 EEL = 890.1912 VDWAALS = -91.0090 EELEC = -1280.2657 EGB = -441.8212 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10120.000 TEMP(K) = 326.08 PRESS = 0.0 Etot = -238.9222 EKtot = 244.9412 EPtot = -483.8634 BOND = 61.7093 ANGLE = 163.1887 DIHED = 157.0697 1-4 NB = 61.7134 1-4 EEL = 910.8011 VDWAALS = -97.4256 EELEC = -1286.0728 EGB = -454.8472 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 10121.000 TEMP(K) = 339.01 PRESS = 0.0 Etot = -240.5204 EKtot = 254.6528 EPtot = -495.1732 BOND = 52.8233 ANGLE = 161.2379 DIHED = 154.2558 1-4 NB = 63.7741 1-4 EEL = 911.6648 VDWAALS = -96.4632 EELEC = -1314.9366 EGB = -427.5292 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10122.000 TEMP(K) = 345.28 PRESS = 0.0 Etot = -242.6454 EKtot = 259.3595 EPtot = -502.0049 BOND = 69.5362 ANGLE = 159.3403 DIHED = 152.8917 1-4 NB = 56.9748 1-4 EEL = 891.3612 VDWAALS = -100.9258 EELEC = -1300.3565 EGB = -430.8268 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 10123.000 TEMP(K) = 331.39 PRESS = 0.0 Etot = -240.6382 EKtot = 248.9300 EPtot = -489.5682 BOND = 61.7154 ANGLE = 164.4862 DIHED = 166.8923 1-4 NB = 62.5141 1-4 EEL = 886.1525 VDWAALS = -105.3217 EELEC = -1302.5257 EGB = -423.4813 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10124.000 TEMP(K) = 337.43 PRESS = 0.0 Etot = -243.5017 EKtot = 253.4638 EPtot = -496.9654 BOND = 72.6376 ANGLE = 171.2488 DIHED = 151.3093 1-4 NB = 56.0561 1-4 EEL = 865.2108 VDWAALS = -104.2329 EELEC = -1277.8821 EGB = -431.3129 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 10125.000 TEMP(K) = 316.39 PRESS = 0.0 Etot = -241.8696 EKtot = 237.6621 EPtot = -479.5316 BOND = 76.0310 ANGLE = 154.4039 DIHED = 159.5486 1-4 NB = 69.6437 1-4 EEL = 915.8265 VDWAALS = -99.7364 EELEC = -1321.6991 EGB = -433.5498 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10126.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -242.8683 EKtot = 228.0969 EPtot = -470.9651 BOND = 70.7022 ANGLE = 175.0342 DIHED = 154.1821 1-4 NB = 66.6526 1-4 EEL = 887.4695 VDWAALS = -96.5661 EELEC = -1303.9782 EGB = -424.4615 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 10127.000 TEMP(K) = 311.69 PRESS = 0.0 Etot = -244.5007 EKtot = 234.1314 EPtot = -478.6321 BOND = 53.8951 ANGLE = 173.1856 DIHED = 169.4390 1-4 NB = 62.6607 1-4 EEL = 911.6403 VDWAALS = -100.8689 EELEC = -1327.0575 EGB = -421.5264 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10128.000 TEMP(K) = 327.48 PRESS = 0.0 Etot = -243.0683 EKtot = 245.9867 EPtot = -489.0550 BOND = 53.5676 ANGLE = 177.8113 DIHED = 154.8474 1-4 NB = 60.9572 1-4 EEL = 884.6615 VDWAALS = -101.6715 EELEC = -1299.6545 EGB = -419.5741 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 10129.000 TEMP(K) = 333.23 PRESS = 0.0 Etot = -242.7465 EKtot = 250.3098 EPtot = -493.0563 BOND = 67.5876 ANGLE = 149.6809 DIHED = 156.2784 1-4 NB = 67.0182 1-4 EEL = 915.7518 VDWAALS = -94.8518 EELEC = -1339.9891 EGB = -414.5323 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10130.000 TEMP(K) = 331.22 PRESS = 0.0 Etot = -241.3287 EKtot = 248.7976 EPtot = -490.1263 BOND = 72.7055 ANGLE = 159.7191 DIHED = 144.3104 1-4 NB = 58.6013 1-4 EEL = 904.2036 VDWAALS = -97.7995 EELEC = -1297.1050 EGB = -434.7615 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 10131.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -242.0838 EKtot = 228.4702 EPtot = -470.5540 BOND = 64.7526 ANGLE = 171.1026 DIHED = 161.7432 1-4 NB = 64.7787 1-4 EEL = 903.1415 VDWAALS = -96.5039 EELEC = -1285.8870 EGB = -453.6816 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10132.000 TEMP(K) = 324.52 PRESS = 0.0 Etot = -245.1339 EKtot = 243.7685 EPtot = -488.9024 BOND = 81.0442 ANGLE = 159.9666 DIHED = 164.0895 1-4 NB = 55.0868 1-4 EEL = 891.3860 VDWAALS = -103.6081 EELEC = -1286.8807 EGB = -449.9867 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 10133.000 TEMP(K) = 307.97 PRESS = 0.0 Etot = -246.8596 EKtot = 231.3344 EPtot = -478.1940 BOND = 61.7709 ANGLE = 182.9177 DIHED = 153.9270 1-4 NB = 59.2493 1-4 EEL = 902.3115 VDWAALS = -97.8825 EELEC = -1308.6497 EGB = -431.8382 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10134.000 TEMP(K) = 328.15 PRESS = 0.0 Etot = -244.0451 EKtot = 246.4943 EPtot = -490.5394 BOND = 70.5900 ANGLE = 167.6280 DIHED = 154.0390 1-4 NB = 56.4846 1-4 EEL = 902.6867 VDWAALS = -99.5459 EELEC = -1323.0014 EGB = -419.4203 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 10135.000 TEMP(K) = 315.24 PRESS = 0.0 Etot = -246.6668 EKtot = 236.7966 EPtot = -483.4634 BOND = 63.5024 ANGLE = 173.2066 DIHED = 157.5411 1-4 NB = 65.7148 1-4 EEL = 905.8222 VDWAALS = -106.7485 EELEC = -1318.2414 EGB = -424.2607 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10136.000 TEMP(K) = 327.47 PRESS = 0.0 Etot = -245.5418 EKtot = 245.9805 EPtot = -491.5223 BOND = 80.0799 ANGLE = 162.5074 DIHED = 143.5931 1-4 NB = 65.2159 1-4 EEL = 901.7272 VDWAALS = -103.1476 EELEC = -1303.7589 EGB = -437.7395 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 10137.000 TEMP(K) = 334.12 PRESS = 0.0 Etot = -246.8782 EKtot = 250.9786 EPtot = -497.8568 BOND = 66.0057 ANGLE = 158.6464 DIHED = 153.3086 1-4 NB = 59.7913 1-4 EEL = 917.8628 VDWAALS = -101.5445 EELEC = -1316.0202 EGB = -435.9070 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10138.000 TEMP(K) = 343.38 PRESS = 0.0 Etot = -245.8115 EKtot = 257.9333 EPtot = -503.7448 BOND = 70.5162 ANGLE = 157.7284 DIHED = 151.6377 1-4 NB = 59.8489 1-4 EEL = 891.9669 VDWAALS = -99.0788 EELEC = -1301.3483 EGB = -435.0157 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 10139.000 TEMP(K) = 323.21 PRESS = 0.0 Etot = -247.7619 EKtot = 242.7849 EPtot = -490.5467 BOND = 73.3595 ANGLE = 161.0868 DIHED = 149.5082 1-4 NB = 62.3755 1-4 EEL = 894.4532 VDWAALS = -98.7133 EELEC = -1292.2652 EGB = -440.3515 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10140.000 TEMP(K) = 338.37 PRESS = 0.0 Etot = -244.7056 EKtot = 254.1674 EPtot = -498.8730 BOND = 78.8482 ANGLE = 154.1623 DIHED = 145.8835 1-4 NB = 58.4637 1-4 EEL = 897.0365 VDWAALS = -101.1207 EELEC = -1292.8092 EGB = -439.3373 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 10141.000 TEMP(K) = 330.25 PRESS = 0.0 Etot = -246.7359 EKtot = 248.0693 EPtot = -494.8052 BOND = 66.6244 ANGLE = 163.1767 DIHED = 154.9084 1-4 NB = 60.4620 1-4 EEL = 898.5784 VDWAALS = -96.9897 EELEC = -1329.2305 EGB = -412.3349 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10142.000 TEMP(K) = 331.74 PRESS = 0.0 Etot = -245.9819 EKtot = 249.1918 EPtot = -495.1738 BOND = 65.7452 ANGLE = 165.3506 DIHED = 153.5917 1-4 NB = 60.2607 1-4 EEL = 883.6177 VDWAALS = -102.6187 EELEC = -1286.5154 EGB = -434.6055 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 10143.000 TEMP(K) = 314.59 PRESS = 0.0 Etot = -242.9898 EKtot = 236.3033 EPtot = -479.2930 BOND = 77.5906 ANGLE = 147.5575 DIHED = 169.6634 1-4 NB = 60.4346 1-4 EEL = 891.8351 VDWAALS = -84.4116 EELEC = -1334.7168 EGB = -407.2459 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10144.000 TEMP(K) = 310.51 PRESS = 0.0 Etot = -245.0564 EKtot = 233.2441 EPtot = -478.3004 BOND = 61.2755 ANGLE = 180.9019 DIHED = 156.3906 1-4 NB = 61.3121 1-4 EEL = 892.9639 VDWAALS = -102.9635 EELEC = -1316.2198 EGB = -411.9611 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 10145.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -243.9120 EKtot = 239.5097 EPtot = -483.4217 BOND = 61.5830 ANGLE = 161.2626 DIHED = 165.7104 1-4 NB = 64.5976 1-4 EEL = 915.9887 VDWAALS = -108.9776 EELEC = -1314.8072 EGB = -428.7793 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10146.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -245.5867 EKtot = 239.4665 EPtot = -485.0532 BOND = 64.1859 ANGLE = 174.7821 DIHED = 151.3760 1-4 NB = 64.6144 1-4 EEL = 901.3505 VDWAALS = -100.2988 EELEC = -1313.5106 EGB = -427.5527 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 10147.000 TEMP(K) = 315.21 PRESS = 0.0 Etot = -246.9262 EKtot = 236.7733 EPtot = -483.6996 BOND = 63.2783 ANGLE = 194.5090 DIHED = 148.5436 1-4 NB = 54.2034 1-4 EEL = 891.6028 VDWAALS = -101.4592 EELEC = -1319.5689 EGB = -414.8086 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10148.000 TEMP(K) = 324.80 PRESS = 0.0 Etot = -248.3241 EKtot = 243.9776 EPtot = -492.3017 BOND = 62.0269 ANGLE = 178.7298 DIHED = 157.0472 1-4 NB = 62.0536 1-4 EEL = 889.1178 VDWAALS = -106.1368 EELEC = -1311.5169 EGB = -423.6234 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 10149.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -246.9171 EKtot = 227.3435 EPtot = -474.2606 BOND = 68.0274 ANGLE = 169.8123 DIHED = 162.1058 1-4 NB = 58.5282 1-4 EEL = 893.6671 VDWAALS = -102.2043 EELEC = -1282.3280 EGB = -441.8690 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10150.000 TEMP(K) = 313.60 PRESS = 0.0 Etot = -245.0284 EKtot = 235.5639 EPtot = -480.5922 BOND = 64.3155 ANGLE = 168.9523 DIHED = 156.5317 1-4 NB = 64.0863 1-4 EEL = 889.0086 VDWAALS = -96.7315 EELEC = -1304.4722 EGB = -422.2830 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 10151.000 TEMP(K) = 333.70 PRESS = 0.0 Etot = -244.6844 EKtot = 250.6625 EPtot = -495.3469 BOND = 67.3022 ANGLE = 184.7265 DIHED = 136.5694 1-4 NB = 58.7591 1-4 EEL = 882.3664 VDWAALS = -103.5175 EELEC = -1300.0099 EGB = -421.5431 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10152.000 TEMP(K) = 328.56 PRESS = 0.0 Etot = -240.6936 EKtot = 246.8042 EPtot = -487.4978 BOND = 70.2769 ANGLE = 162.6653 DIHED = 146.7221 1-4 NB = 64.1117 1-4 EEL = 894.5495 VDWAALS = -94.5825 EELEC = -1302.6129 EGB = -428.6278 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 10153.000 TEMP(K) = 326.23 PRESS = 0.0 Etot = -239.2557 EKtot = 245.0479 EPtot = -484.3036 BOND = 66.8219 ANGLE = 151.6017 DIHED = 162.1891 1-4 NB = 62.4175 1-4 EEL = 895.8452 VDWAALS = -91.7117 EELEC = -1302.4540 EGB = -429.0132 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10154.000 TEMP(K) = 312.17 PRESS = 0.0 Etot = -240.3947 EKtot = 234.4867 EPtot = -474.8814 BOND = 72.8917 ANGLE = 170.2065 DIHED = 156.3366 1-4 NB = 61.2750 1-4 EEL = 891.3231 VDWAALS = -95.4020 EELEC = -1303.3620 EGB = -428.1501 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 10155.000 TEMP(K) = 310.05 PRESS = 0.0 Etot = -237.6919 EKtot = 232.8954 EPtot = -470.5873 BOND = 72.5785 ANGLE = 173.3464 DIHED = 155.8741 1-4 NB = 66.3834 1-4 EEL = 899.9892 VDWAALS = -98.6201 EELEC = -1308.7044 EGB = -431.4345 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10156.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -241.2053 EKtot = 227.2132 EPtot = -468.4185 BOND = 82.6292 ANGLE = 173.9793 DIHED = 151.6891 1-4 NB = 63.0829 1-4 EEL = 879.3864 VDWAALS = -101.7268 EELEC = -1268.1347 EGB = -449.3238 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 10157.000 TEMP(K) = 334.20 PRESS = 0.0 Etot = -239.7357 EKtot = 251.0342 EPtot = -490.7699 BOND = 55.1671 ANGLE = 165.8440 DIHED = 151.0719 1-4 NB = 63.3044 1-4 EEL = 903.2447 VDWAALS = -97.3233 EELEC = -1294.4679 EGB = -437.6109 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10158.000 TEMP(K) = 330.45 PRESS = 0.0 Etot = -238.8330 EKtot = 248.2239 EPtot = -487.0569 BOND = 76.5373 ANGLE = 163.4908 DIHED = 152.2101 1-4 NB = 68.2142 1-4 EEL = 901.7489 VDWAALS = -97.1012 EELEC = -1287.7680 EGB = -464.3890 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 10159.000 TEMP(K) = 321.77 PRESS = 0.0 Etot = -241.4278 EKtot = 241.6968 EPtot = -483.1246 BOND = 73.0560 ANGLE = 179.7223 DIHED = 157.1694 1-4 NB = 54.8565 1-4 EEL = 883.0940 VDWAALS = -107.3596 EELEC = -1284.0353 EGB = -439.6279 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10160.000 TEMP(K) = 332.43 PRESS = 0.0 Etot = -243.0643 EKtot = 249.7098 EPtot = -492.7741 BOND = 61.3693 ANGLE = 168.0753 DIHED = 152.3496 1-4 NB = 58.4474 1-4 EEL = 889.8747 VDWAALS = -94.9183 EELEC = -1300.7567 EGB = -427.2154 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 10161.000 TEMP(K) = 308.83 PRESS = 0.0 Etot = -240.6894 EKtot = 231.9780 EPtot = -472.6674 BOND = 72.7554 ANGLE = 172.3181 DIHED = 151.6035 1-4 NB = 56.7743 1-4 EEL = 893.1127 VDWAALS = -93.2367 EELEC = -1289.6027 EGB = -436.3921 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10162.000 TEMP(K) = 321.41 PRESS = 0.0 Etot = -243.5189 EKtot = 241.4286 EPtot = -484.9476 BOND = 73.8226 ANGLE = 159.3385 DIHED = 153.9032 1-4 NB = 66.0098 1-4 EEL = 906.8798 VDWAALS = -98.4538 EELEC = -1311.5436 EGB = -434.9042 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 10163.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -245.6000 EKtot = 227.3697 EPtot = -472.9698 BOND = 72.6218 ANGLE = 172.3132 DIHED = 153.1319 1-4 NB = 61.9584 1-4 EEL = 888.0115 VDWAALS = -90.9502 EELEC = -1284.3659 EGB = -445.6906 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10164.000 TEMP(K) = 330.45 PRESS = 0.0 Etot = -247.1328 EKtot = 248.2181 EPtot = -495.3509 BOND = 67.4183 ANGLE = 154.8878 DIHED = 155.1198 1-4 NB = 66.5458 1-4 EEL = 882.0059 VDWAALS = -84.7141 EELEC = -1305.0267 EGB = -431.5876 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 10165.000 TEMP(K) = 321.78 PRESS = 0.0 Etot = -245.8907 EKtot = 241.7084 EPtot = -487.5991 BOND = 74.5829 ANGLE = 159.4677 DIHED = 147.4752 1-4 NB = 61.6411 1-4 EEL = 876.5065 VDWAALS = -91.3964 EELEC = -1268.7888 EGB = -447.0874 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10166.000 TEMP(K) = 337.29 PRESS = 0.0 Etot = -247.1919 EKtot = 253.3568 EPtot = -500.5486 BOND = 77.0738 ANGLE = 149.3654 DIHED = 148.6449 1-4 NB = 61.5462 1-4 EEL = 896.3200 VDWAALS = -102.0364 EELEC = -1299.0228 EGB = -432.4398 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 10167.000 TEMP(K) = 334.90 PRESS = 0.0 Etot = -244.8885 EKtot = 251.5659 EPtot = -496.4544 BOND = 65.8949 ANGLE = 169.1865 DIHED = 148.3789 1-4 NB = 61.5112 1-4 EEL = 891.0528 VDWAALS = -99.4274 EELEC = -1300.9764 EGB = -432.0749 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10168.000 TEMP(K) = 328.49 PRESS = 0.0 Etot = -240.1610 EKtot = 246.7511 EPtot = -486.9122 BOND = 62.1681 ANGLE = 174.1409 DIHED = 150.1796 1-4 NB = 60.4775 1-4 EEL = 886.0917 VDWAALS = -101.1436 EELEC = -1271.0219 EGB = -447.8044 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 10169.000 TEMP(K) = 340.19 PRESS = 0.0 Etot = -239.7052 EKtot = 255.5340 EPtot = -495.2392 BOND = 60.2971 ANGLE = 163.0261 DIHED = 146.7497 1-4 NB = 61.9572 1-4 EEL = 879.3862 VDWAALS = -91.1604 EELEC = -1276.4334 EGB = -439.0618 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10170.000 TEMP(K) = 307.99 PRESS = 0.0 Etot = -239.2601 EKtot = 231.3465 EPtot = -470.6065 BOND = 69.1340 ANGLE = 177.2878 DIHED = 157.8888 1-4 NB = 58.8984 1-4 EEL = 903.2324 VDWAALS = -102.6241 EELEC = -1314.5661 EGB = -419.8577 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 10171.000 TEMP(K) = 321.77 PRESS = 0.0 Etot = -241.8652 EKtot = 241.7038 EPtot = -483.5690 BOND = 62.9496 ANGLE = 172.0604 DIHED = 152.7214 1-4 NB = 63.3003 1-4 EEL = 883.6536 VDWAALS = -98.2398 EELEC = -1287.2496 EGB = -432.7650 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10172.000 TEMP(K) = 322.21 PRESS = 0.0 Etot = -242.8940 EKtot = 242.0322 EPtot = -484.9262 BOND = 54.7060 ANGLE = 168.4347 DIHED = 153.2121 1-4 NB = 68.2731 1-4 EEL = 887.5077 VDWAALS = -98.5759 EELEC = -1293.2033 EGB = -425.2806 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 10173.000 TEMP(K) = 294.40 PRESS = 0.0 Etot = -241.4227 EKtot = 221.1430 EPtot = -462.5657 BOND = 72.1405 ANGLE = 188.9517 DIHED = 152.5501 1-4 NB = 57.0930 1-4 EEL = 892.4715 VDWAALS = -97.8163 EELEC = -1292.0956 EGB = -435.8607 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10174.000 TEMP(K) = 331.97 PRESS = 0.0 Etot = -243.0342 EKtot = 249.3658 EPtot = -492.3999 BOND = 58.9342 ANGLE = 163.9831 DIHED = 156.4380 1-4 NB = 62.9732 1-4 EEL = 888.2036 VDWAALS = -97.1032 EELEC = -1272.3628 EGB = -453.4661 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 10175.000 TEMP(K) = 322.98 PRESS = 0.0 Etot = -242.6921 EKtot = 242.6081 EPtot = -485.3001 BOND = 76.2250 ANGLE = 163.6056 DIHED = 153.0661 1-4 NB = 58.8698 1-4 EEL = 877.5283 VDWAALS = -103.1865 EELEC = -1271.4216 EGB = -439.9868 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10176.000 TEMP(K) = 326.60 PRESS = 0.0 Etot = -242.2241 EKtot = 245.3307 EPtot = -487.5548 BOND = 64.3463 ANGLE = 151.9805 DIHED = 155.8162 1-4 NB = 70.5721 1-4 EEL = 884.0597 VDWAALS = -100.1852 EELEC = -1279.2315 EGB = -434.9130 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 10177.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -239.7119 EKtot = 240.0262 EPtot = -479.7381 BOND = 73.2910 ANGLE = 169.0540 DIHED = 143.7464 1-4 NB = 64.6874 1-4 EEL = 890.6250 VDWAALS = -102.1487 EELEC = -1280.2640 EGB = -438.7291 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10178.000 TEMP(K) = 310.01 PRESS = 0.0 Etot = -241.4467 EKtot = 232.8646 EPtot = -474.3113 BOND = 76.8980 ANGLE = 177.3245 DIHED = 153.6626 1-4 NB = 60.4258 1-4 EEL = 853.0827 VDWAALS = -104.4589 EELEC = -1262.5969 EGB = -428.6491 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 10179.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -240.3517 EKtot = 226.2773 EPtot = -466.6290 BOND = 71.8965 ANGLE = 186.4699 DIHED = 149.1100 1-4 NB = 64.1113 1-4 EEL = 870.9108 VDWAALS = -100.2707 EELEC = -1271.9044 EGB = -436.9523 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10180.000 TEMP(K) = 334.88 PRESS = 0.0 Etot = -240.2876 EKtot = 251.5449 EPtot = -491.8325 BOND = 73.6708 ANGLE = 159.6356 DIHED = 152.8534 1-4 NB = 62.9398 1-4 EEL = 873.2635 VDWAALS = -99.3855 EELEC = -1270.8449 EGB = -443.9652 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 10181.000 TEMP(K) = 312.41 PRESS = 0.0 Etot = -244.8398 EKtot = 234.6714 EPtot = -479.5112 BOND = 82.5153 ANGLE = 168.1047 DIHED = 157.6670 1-4 NB = 58.5192 1-4 EEL = 853.4634 VDWAALS = -96.9320 EELEC = -1265.9518 EGB = -436.8969 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10182.000 TEMP(K) = 332.14 PRESS = 0.0 Etot = -247.5192 EKtot = 249.4879 EPtot = -497.0071 BOND = 72.6773 ANGLE = 159.3418 DIHED = 154.2257 1-4 NB = 64.0654 1-4 EEL = 872.7128 VDWAALS = -103.5145 EELEC = -1267.4964 EGB = -449.0192 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 10183.000 TEMP(K) = 329.48 PRESS = 0.0 Etot = -245.3811 EKtot = 247.4896 EPtot = -492.8707 BOND = 72.4755 ANGLE = 167.6541 DIHED = 145.6243 1-4 NB = 58.0582 1-4 EEL = 872.3384 VDWAALS = -97.4289 EELEC = -1264.4445 EGB = -447.1477 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10184.000 TEMP(K) = 329.38 PRESS = 0.0 Etot = -243.2595 EKtot = 247.4172 EPtot = -490.6767 BOND = 70.3577 ANGLE = 165.7609 DIHED = 147.8569 1-4 NB = 64.6207 1-4 EEL = 874.6374 VDWAALS = -98.9900 EELEC = -1264.3813 EGB = -450.5390 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 10185.000 TEMP(K) = 310.49 PRESS = 0.0 Etot = -244.6682 EKtot = 233.2253 EPtot = -477.8935 BOND = 68.9076 ANGLE = 177.1186 DIHED = 160.9855 1-4 NB = 60.4572 1-4 EEL = 878.8220 VDWAALS = -106.1410 EELEC = -1277.8351 EGB = -440.2082 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10186.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -244.1712 EKtot = 239.3849 EPtot = -483.5562 BOND = 71.5851 ANGLE = 153.9896 DIHED = 153.4476 1-4 NB = 63.9551 1-4 EEL = 886.5156 VDWAALS = -92.1865 EELEC = -1286.6611 EGB = -434.2016 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 10187.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -241.2853 EKtot = 240.0528 EPtot = -481.3381 BOND = 69.7133 ANGLE = 170.7050 DIHED = 151.7549 1-4 NB = 62.6476 1-4 EEL = 879.7116 VDWAALS = -98.7062 EELEC = -1277.5184 EGB = -439.6459 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 = 69000 TIME(PS) = 10188.000 TEMP(K) = 336.68 PRESS = 0.0 Etot = -244.0565 EKtot = 252.8996 EPtot = -496.9561 BOND = 69.0078 ANGLE = 161.6600 DIHED = 152.4221 1-4 NB = 58.6190 1-4 EEL = 890.0771 VDWAALS = -106.0448 EELEC = -1293.9541 EGB = -428.7433 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 10189.000 TEMP(K) = 325.75 PRESS = 0.0 Etot = -240.7554 EKtot = 244.6875 EPtot = -485.4429 BOND = 64.7621 ANGLE = 162.5119 DIHED = 157.9007 1-4 NB = 62.0917 1-4 EEL = 886.7403 VDWAALS = -102.1524 EELEC = -1277.9301 EGB = -439.3670 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10190.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -243.1881 EKtot = 261.8407 EPtot = -505.0288 BOND = 67.1717 ANGLE = 170.5464 DIHED = 144.7827 1-4 NB = 59.5695 1-4 EEL = 881.2168 VDWAALS = -98.6486 EELEC = -1306.5333 EGB = -423.1339 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 10191.000 TEMP(K) = 323.39 PRESS = 0.0 Etot = -244.7999 EKtot = 242.9159 EPtot = -487.7158 BOND = 73.9316 ANGLE = 170.3844 DIHED = 146.5969 1-4 NB = 61.7507 1-4 EEL = 878.0710 VDWAALS = -98.0372 EELEC = -1291.4795 EGB = -428.9336 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10192.000 TEMP(K) = 305.26 PRESS = 0.0 Etot = -240.6928 EKtot = 229.2968 EPtot = -469.9896 BOND = 67.9108 ANGLE = 177.3309 DIHED = 163.1238 1-4 NB = 64.0555 1-4 EEL = 889.1850 VDWAALS = -84.4360 EELEC = -1298.4711 EGB = -448.6886 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 10193.000 TEMP(K) = 306.57 PRESS = 0.0 Etot = -241.7537 EKtot = 230.2852 EPtot = -472.0389 BOND = 63.3753 ANGLE = 181.4382 DIHED = 146.2009 1-4 NB = 63.9142 1-4 EEL = 877.7278 VDWAALS = -86.6299 EELEC = -1278.1465 EGB = -439.9190 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10194.000 TEMP(K) = 336.97 PRESS = 0.0 Etot = -244.6262 EKtot = 253.1152 EPtot = -497.7413 BOND = 55.7897 ANGLE = 164.5046 DIHED = 154.9309 1-4 NB = 66.3166 1-4 EEL = 897.9010 VDWAALS = -95.3751 EELEC = -1296.1325 EGB = -445.6765 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 10195.000 TEMP(K) = 312.15 PRESS = 0.0 Etot = -246.1212 EKtot = 234.4735 EPtot = -480.5947 BOND = 66.3415 ANGLE = 182.0600 DIHED = 145.5397 1-4 NB = 65.5353 1-4 EEL = 890.7046 VDWAALS = -102.9010 EELEC = -1262.8563 EGB = -465.0185 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10196.000 TEMP(K) = 331.85 PRESS = 0.0 Etot = -246.5016 EKtot = 249.2709 EPtot = -495.7724 BOND = 74.0231 ANGLE = 161.0851 DIHED = 151.7892 1-4 NB = 66.4082 1-4 EEL = 891.2753 VDWAALS = -103.4007 EELEC = -1278.1881 EGB = -458.7646 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 10197.000 TEMP(K) = 328.09 PRESS = 0.0 Etot = -248.2775 EKtot = 246.4491 EPtot = -494.7267 BOND = 67.0846 ANGLE = 172.6560 DIHED = 142.0848 1-4 NB = 62.9899 1-4 EEL = 875.7983 VDWAALS = -95.4835 EELEC = -1257.8639 EGB = -461.9929 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10198.000 TEMP(K) = 320.52 PRESS = 0.0 Etot = -248.3667 EKtot = 240.7586 EPtot = -489.1254 BOND = 63.1297 ANGLE = 175.0053 DIHED = 141.6693 1-4 NB = 62.6748 1-4 EEL = 902.3608 VDWAALS = -95.3128 EELEC = -1293.4051 EGB = -445.2475 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 10199.000 TEMP(K) = 331.51 PRESS = 0.0 Etot = -249.6105 EKtot = 249.0168 EPtot = -498.6273 BOND = 70.2600 ANGLE = 159.5998 DIHED = 150.4303 1-4 NB = 57.1189 1-4 EEL = 890.2999 VDWAALS = -99.6601 EELEC = -1276.0214 EGB = -450.6548 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10200.000 TEMP(K) = 330.95 PRESS = 0.0 Etot = -246.2670 EKtot = 248.5978 EPtot = -494.8648 BOND = 59.8156 ANGLE = 167.9122 DIHED = 149.4005 1-4 NB = 67.9078 1-4 EEL = 896.4579 VDWAALS = -93.0436 EELEC = -1301.8272 EGB = -441.4880 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 10201.000 TEMP(K) = 335.84 PRESS = 0.0 Etot = -246.2683 EKtot = 252.2717 EPtot = -498.5400 BOND = 78.1807 ANGLE = 162.3117 DIHED = 142.4856 1-4 NB = 58.8470 1-4 EEL = 879.3113 VDWAALS = -104.3360 EELEC = -1271.3218 EGB = -444.0184 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10202.000 TEMP(K) = 317.84 PRESS = 0.0 Etot = -245.1755 EKtot = 238.7454 EPtot = -483.9208 BOND = 63.8206 ANGLE = 168.2910 DIHED = 147.5178 1-4 NB = 69.3982 1-4 EEL = 892.0278 VDWAALS = -96.5585 EELEC = -1283.2424 EGB = -445.1753 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 10203.000 TEMP(K) = 328.36 PRESS = 0.0 Etot = -244.3797 EKtot = 246.6511 EPtot = -491.0307 BOND = 67.9483 ANGLE = 161.3278 DIHED = 149.1162 1-4 NB = 60.5346 1-4 EEL = 898.2676 VDWAALS = -87.4500 EELEC = -1305.5038 EGB = -435.2714 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10204.000 TEMP(K) = 341.11 PRESS = 0.0 Etot = -245.2897 EKtot = 256.2253 EPtot = -501.5150 BOND = 53.8977 ANGLE = 178.2106 DIHED = 149.3648 1-4 NB = 63.7220 1-4 EEL = 897.5138 VDWAALS = -97.5679 EELEC = -1301.6012 EGB = -445.0549 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 10205.000 TEMP(K) = 329.74 PRESS = 0.0 Etot = -246.9298 EKtot = 247.6859 EPtot = -494.6157 BOND = 66.1603 ANGLE = 166.0586 DIHED = 152.4813 1-4 NB = 60.3716 1-4 EEL = 895.9587 VDWAALS = -100.3380 EELEC = -1293.1998 EGB = -442.1085 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10206.000 TEMP(K) = 299.38 PRESS = 0.0 Etot = -245.1718 EKtot = 224.8832 EPtot = -470.0550 BOND = 64.0982 ANGLE = 194.9078 DIHED = 142.8178 1-4 NB = 65.3650 1-4 EEL = 872.8540 VDWAALS = -87.8601 EELEC = -1277.5557 EGB = -444.6819 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 10207.000 TEMP(K) = 321.36 PRESS = 0.0 Etot = -247.8984 EKtot = 241.3898 EPtot = -489.2882 BOND = 48.4374 ANGLE = 180.7957 DIHED = 154.2104 1-4 NB = 66.0777 1-4 EEL = 883.0679 VDWAALS = -102.5661 EELEC = -1248.6850 EGB = -470.6262 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10208.000 TEMP(K) = 328.25 PRESS = 0.0 Etot = -248.3778 EKtot = 246.5665 EPtot = -494.9443 BOND = 64.1889 ANGLE = 164.2972 DIHED = 155.7709 1-4 NB = 63.6875 1-4 EEL = 894.6064 VDWAALS = -97.6134 EELEC = -1295.8560 EGB = -444.0258 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 10209.000 TEMP(K) = 315.26 PRESS = 0.0 Etot = -247.0950 EKtot = 236.8107 EPtot = -483.9057 BOND = 56.7033 ANGLE = 171.4602 DIHED = 156.3003 1-4 NB = 62.7222 1-4 EEL = 882.4954 VDWAALS = -90.2807 EELEC = -1281.7759 EGB = -441.5304 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10210.000 TEMP(K) = 326.38 PRESS = 0.0 Etot = -247.5055 EKtot = 245.1646 EPtot = -492.6701 BOND = 74.9810 ANGLE = 157.2627 DIHED = 151.7164 1-4 NB = 61.9755 1-4 EEL = 885.4267 VDWAALS = -96.5854 EELEC = -1270.8510 EGB = -456.5961 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 10211.000 TEMP(K) = 328.91 PRESS = 0.0 Etot = -247.3498 EKtot = 247.0637 EPtot = -494.4135 BOND = 68.8791 ANGLE = 151.8003 DIHED = 157.2998 1-4 NB = 69.2907 1-4 EEL = 903.0076 VDWAALS = -91.8892 EELEC = -1313.8034 EGB = -438.9983 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10212.000 TEMP(K) = 308.54 PRESS = 0.0 Etot = -244.1324 EKtot = 231.7629 EPtot = -475.8953 BOND = 66.1414 ANGLE = 173.9955 DIHED = 151.5799 1-4 NB = 64.9733 1-4 EEL = 900.3400 VDWAALS = -95.7369 EELEC = -1302.9263 EGB = -434.2622 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 10213.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -243.4465 EKtot = 239.5276 EPtot = -482.9741 BOND = 68.9518 ANGLE = 167.0936 DIHED = 144.7625 1-4 NB = 62.8748 1-4 EEL = 894.1603 VDWAALS = -92.1055 EELEC = -1272.2784 EGB = -456.4332 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10214.000 TEMP(K) = 351.75 PRESS = 0.0 Etot = -245.7860 EKtot = 264.2203 EPtot = -510.0063 BOND = 78.1624 ANGLE = 148.7544 DIHED = 134.8417 1-4 NB = 63.4073 1-4 EEL = 892.6566 VDWAALS = -104.8723 EELEC = -1270.4230 EGB = -452.5335 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 10215.000 TEMP(K) = 311.49 PRESS = 0.0 Etot = -247.5932 EKtot = 233.9753 EPtot = -481.5685 BOND = 82.8871 ANGLE = 169.9495 DIHED = 151.0068 1-4 NB = 60.8255 1-4 EEL = 873.0458 VDWAALS = -107.0938 EELEC = -1257.4506 EGB = -454.7387 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10216.000 TEMP(K) = 327.40 PRESS = 0.0 Etot = -248.0976 EKtot = 245.9258 EPtot = -494.0234 BOND = 58.8207 ANGLE = 164.2476 DIHED = 152.2294 1-4 NB = 63.4208 1-4 EEL = 895.7115 VDWAALS = -93.8561 EELEC = -1286.5531 EGB = -448.0442 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 10217.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -246.2767 EKtot = 239.4045 EPtot = -485.6812 BOND = 68.8225 ANGLE = 160.0348 DIHED = 146.0004 1-4 NB = 66.7863 1-4 EEL = 887.9359 VDWAALS = -97.2544 EELEC = -1286.4038 EGB = -431.6029 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10218.000 TEMP(K) = 320.79 PRESS = 0.0 Etot = -247.8555 EKtot = 240.9624 EPtot = -488.8179 BOND = 64.1099 ANGLE = 170.6151 DIHED = 160.4185 1-4 NB = 61.5938 1-4 EEL = 893.8734 VDWAALS = -96.4519 EELEC = -1315.0073 EGB = -427.9694 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 10219.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -245.9467 EKtot = 239.6339 EPtot = -485.5806 BOND = 59.7295 ANGLE = 167.2820 DIHED = 157.7877 1-4 NB = 61.8398 1-4 EEL = 874.4934 VDWAALS = -92.2463 EELEC = -1292.2124 EGB = -422.2543 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10220.000 TEMP(K) = 338.90 PRESS = 0.0 Etot = -246.8466 EKtot = 254.5681 EPtot = -501.4147 BOND = 68.1888 ANGLE = 169.0563 DIHED = 144.4192 1-4 NB = 61.6177 1-4 EEL = 875.2601 VDWAALS = -97.5554 EELEC = -1288.6868 EGB = -433.7146 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 10221.000 TEMP(K) = 329.57 PRESS = 0.0 Etot = -247.6453 EKtot = 247.5583 EPtot = -495.2036 BOND = 69.3369 ANGLE = 159.0038 DIHED = 158.1457 1-4 NB = 58.8675 1-4 EEL = 886.3289 VDWAALS = -100.7057 EELEC = -1280.6679 EGB = -445.5127 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10222.000 TEMP(K) = 336.73 PRESS = 0.0 Etot = -244.9511 EKtot = 252.9398 EPtot = -497.8909 BOND = 60.7174 ANGLE = 165.2527 DIHED = 142.0589 1-4 NB = 65.7591 1-4 EEL = 902.5064 VDWAALS = -94.7569 EELEC = -1303.5304 EGB = -435.8982 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 10223.000 TEMP(K) = 328.07 PRESS = 0.0 Etot = -247.3644 EKtot = 246.4325 EPtot = -493.7969 BOND = 73.3954 ANGLE = 161.1501 DIHED = 137.9829 1-4 NB = 69.4637 1-4 EEL = 884.4497 VDWAALS = -95.0196 EELEC = -1273.7254 EGB = -451.4937 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10224.000 TEMP(K) = 327.00 PRESS = 0.0 Etot = -246.3135 EKtot = 245.6310 EPtot = -491.9445 BOND = 62.8142 ANGLE = 164.3270 DIHED = 152.9515 1-4 NB = 61.3176 1-4 EEL = 897.2647 VDWAALS = -101.1288 EELEC = -1289.3967 EGB = -440.0941 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 10225.000 TEMP(K) = 315.23 PRESS = 0.0 Etot = -243.1857 EKtot = 236.7870 EPtot = -479.9727 BOND = 69.3120 ANGLE = 173.3121 DIHED = 149.8275 1-4 NB = 64.6078 1-4 EEL = 884.7559 VDWAALS = -94.6243 EELEC = -1274.6953 EGB = -452.4683 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10226.000 TEMP(K) = 315.00 PRESS = 0.0 Etot = -243.9590 EKtot = 236.6164 EPtot = -480.5754 BOND = 63.9528 ANGLE = 177.5557 DIHED = 160.4051 1-4 NB = 59.5762 1-4 EEL = 888.3866 VDWAALS = -105.1481 EELEC = -1277.1885 EGB = -448.1151 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 10227.000 TEMP(K) = 344.32 PRESS = 0.0 Etot = -243.6523 EKtot = 258.6397 EPtot = -502.2920 BOND = 61.3622 ANGLE = 162.3929 DIHED = 146.0872 1-4 NB = 59.5217 1-4 EEL = 874.4589 VDWAALS = -98.6597 EELEC = -1276.9184 EGB = -430.5368 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10228.000 TEMP(K) = 316.96 PRESS = 0.0 Etot = -243.6648 EKtot = 238.0857 EPtot = -481.7505 BOND = 70.0161 ANGLE = 175.0533 DIHED = 142.7013 1-4 NB = 65.7881 1-4 EEL = 898.8108 VDWAALS = -103.9887 EELEC = -1283.3383 EGB = -446.7932 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 10229.000 TEMP(K) = 313.31 PRESS = 0.0 Etot = -245.3821 EKtot = 235.3469 EPtot = -480.7291 BOND = 71.3139 ANGLE = 172.5377 DIHED = 153.9399 1-4 NB = 66.4339 1-4 EEL = 890.2100 VDWAALS = -102.1969 EELEC = -1286.3141 EGB = -446.6536 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10230.000 TEMP(K) = 320.68 PRESS = 0.0 Etot = -246.6523 EKtot = 240.8840 EPtot = -487.5363 BOND = 63.0644 ANGLE = 169.8370 DIHED = 149.2599 1-4 NB = 65.9983 1-4 EEL = 882.1376 VDWAALS = -92.5660 EELEC = -1300.7786 EGB = -424.4888 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 10231.000 TEMP(K) = 331.60 PRESS = 0.0 Etot = -244.8926 EKtot = 249.0822 EPtot = -493.9748 BOND = 61.2419 ANGLE = 174.0163 DIHED = 153.9516 1-4 NB = 59.6731 1-4 EEL = 886.3981 VDWAALS = -97.3442 EELEC = -1283.0911 EGB = -448.8205 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10232.000 TEMP(K) = 329.74 PRESS = 0.0 Etot = -243.2716 EKtot = 247.6839 EPtot = -490.9554 BOND = 64.8169 ANGLE = 153.7488 DIHED = 148.9051 1-4 NB = 65.6469 1-4 EEL = 917.2823 VDWAALS = -93.0617 EELEC = -1310.1236 EGB = -438.1702 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 10233.000 TEMP(K) = 322.43 PRESS = 0.0 Etot = -244.8732 EKtot = 242.1940 EPtot = -487.0673 BOND = 77.0761 ANGLE = 164.9550 DIHED = 143.9153 1-4 NB = 60.9876 1-4 EEL = 875.7793 VDWAALS = -90.2474 EELEC = -1263.4714 EGB = -456.0616 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10234.000 TEMP(K) = 311.10 PRESS = 0.0 Etot = -246.2206 EKtot = 233.6822 EPtot = -479.9028 BOND = 63.8742 ANGLE = 162.0647 DIHED = 156.8039 1-4 NB = 67.1020 1-4 EEL = 899.6873 VDWAALS = -90.6092 EELEC = -1273.7589 EGB = -465.0669 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 10235.000 TEMP(K) = 313.21 PRESS = 0.0 Etot = -247.0319 EKtot = 235.2670 EPtot = -482.2988 BOND = 75.4528 ANGLE = 165.0056 DIHED = 157.5350 1-4 NB = 62.7973 1-4 EEL = 888.9784 VDWAALS = -97.8128 EELEC = -1275.8599 EGB = -458.3953 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10236.000 TEMP(K) = 322.96 PRESS = 0.0 Etot = -247.2364 EKtot = 242.5907 EPtot = -489.8271 BOND = 65.1917 ANGLE = 174.5291 DIHED = 144.0430 1-4 NB = 59.9099 1-4 EEL = 874.9037 VDWAALS = -96.5393 EELEC = -1247.0970 EGB = -464.7681 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 10237.000 TEMP(K) = 335.76 PRESS = 0.0 Etot = -243.0516 EKtot = 252.2115 EPtot = -495.2631 BOND = 57.0107 ANGLE = 173.3738 DIHED = 151.4615 1-4 NB = 60.4304 1-4 EEL = 867.5111 VDWAALS = -94.4138 EELEC = -1259.9182 EGB = -450.7186 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10238.000 TEMP(K) = 331.17 PRESS = 0.0 Etot = -241.2950 EKtot = 248.7633 EPtot = -490.0583 BOND = 62.1310 ANGLE = 171.3715 DIHED = 146.7765 1-4 NB = 68.6234 1-4 EEL = 871.5769 VDWAALS = -91.5766 EELEC = -1287.9439 EGB = -431.0171 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 10239.000 TEMP(K) = 341.34 PRESS = 0.0 Etot = -243.1695 EKtot = 256.3983 EPtot = -499.5678 BOND = 66.1691 ANGLE = 160.1055 DIHED = 141.8760 1-4 NB = 62.4788 1-4 EEL = 891.8519 VDWAALS = -89.2538 EELEC = -1293.3131 EGB = -439.4822 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10240.000 TEMP(K) = 323.48 PRESS = 0.0 Etot = -244.3177 EKtot = 242.9877 EPtot = -487.3054 BOND = 56.5402 ANGLE = 171.3574 DIHED = 152.6609 1-4 NB = 63.7387 1-4 EEL = 894.9130 VDWAALS = -92.5849 EELEC = -1309.1401 EGB = -424.7905 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 10241.000 TEMP(K) = 315.18 PRESS = 0.0 Etot = -242.6941 EKtot = 236.7474 EPtot = -479.4415 BOND = 68.4750 ANGLE = 182.5469 DIHED = 148.2225 1-4 NB = 62.7757 1-4 EEL = 871.6908 VDWAALS = -103.4745 EELEC = -1273.6885 EGB = -435.9895 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10242.000 TEMP(K) = 332.52 PRESS = 0.0 Etot = -240.0623 EKtot = 249.7775 EPtot = -489.8398 BOND = 60.8865 ANGLE = 171.2168 DIHED = 147.2745 1-4 NB = 67.5241 1-4 EEL = 887.6383 VDWAALS = -98.6833 EELEC = -1306.0593 EGB = -419.6375 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 10243.000 TEMP(K) = 326.83 PRESS = 0.0 Etot = -241.4704 EKtot = 245.5034 EPtot = -486.9739 BOND = 65.2260 ANGLE = 160.1768 DIHED = 156.9121 1-4 NB = 66.2502 1-4 EEL = 889.9484 VDWAALS = -100.3274 EELEC = -1307.9724 EGB = -417.1876 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10244.000 TEMP(K) = 320.86 PRESS = 0.0 Etot = -240.5397 EKtot = 241.0197 EPtot = -481.5595 BOND = 55.3659 ANGLE = 164.9839 DIHED = 161.7467 1-4 NB = 65.7001 1-4 EEL = 895.2777 VDWAALS = -99.8418 EELEC = -1312.3471 EGB = -412.4448 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 10245.000 TEMP(K) = 316.26 PRESS = 0.0 Etot = -240.9680 EKtot = 237.5616 EPtot = -478.5296 BOND = 55.6662 ANGLE = 172.7528 DIHED = 151.5350 1-4 NB = 64.3251 1-4 EEL = 894.3125 VDWAALS = -94.8193 EELEC = -1292.7714 EGB = -429.5306 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10246.000 TEMP(K) = 321.36 PRESS = 0.0 Etot = -239.8809 EKtot = 241.3911 EPtot = -481.2720 BOND = 69.4992 ANGLE = 172.7814 DIHED = 152.3797 1-4 NB = 63.1487 1-4 EEL = 889.2622 VDWAALS = -103.6941 EELEC = -1321.5096 EGB = -403.1396 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 10247.000 TEMP(K) = 342.47 PRESS = 0.0 Etot = -242.4781 EKtot = 257.2491 EPtot = -499.7271 BOND = 59.1254 ANGLE = 169.2745 DIHED = 155.8963 1-4 NB = 60.1875 1-4 EEL = 888.2208 VDWAALS = -98.0825 EELEC = -1295.4771 EGB = -438.8720 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10248.000 TEMP(K) = 306.56 PRESS = 0.0 Etot = -242.8905 EKtot = 230.2716 EPtot = -473.1622 BOND = 59.9730 ANGLE = 176.3326 DIHED = 155.3482 1-4 NB = 68.3759 1-4 EEL = 889.4543 VDWAALS = -94.8042 EELEC = -1281.4106 EGB = -446.4314 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 10249.000 TEMP(K) = 322.46 PRESS = 0.0 Etot = -243.1461 EKtot = 242.2166 EPtot = -485.3627 BOND = 69.6374 ANGLE = 163.4973 DIHED = 158.5556 1-4 NB = 61.7719 1-4 EEL = 886.8019 VDWAALS = -95.0896 EELEC = -1307.1847 EGB = -423.3525 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10250.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -240.0286 EKtot = 239.7437 EPtot = -479.7724 BOND = 73.4172 ANGLE = 179.1196 DIHED = 148.6446 1-4 NB = 57.7983 1-4 EEL = 879.5179 VDWAALS = -93.6842 EELEC = -1272.1080 EGB = -452.4778 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 100500 TIME(PS) = 10251.000 TEMP(K) = 299.56 PRESS = 0.0 Etot = -241.5692 EKtot = 225.0160 EPtot = -466.5852 BOND = 71.1490 ANGLE = 190.7723 DIHED = 148.5418 1-4 NB = 60.1604 1-4 EEL = 877.3541 VDWAALS = -95.6470 EELEC = -1271.2093 EGB = -447.7066 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10252.000 TEMP(K) = 339.82 PRESS = 0.0 Etot = -242.6577 EKtot = 255.2566 EPtot = -497.9143 BOND = 66.0872 ANGLE = 157.3110 DIHED = 146.4704 1-4 NB = 61.8864 1-4 EEL = 897.1019 VDWAALS = -95.0362 EELEC = -1300.9282 EGB = -430.8068 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 101500 TIME(PS) = 10253.000 TEMP(K) = 308.63 PRESS = 0.0 Etot = -245.5953 EKtot = 231.8299 EPtot = -477.4252 BOND = 63.8058 ANGLE = 157.3903 DIHED = 163.7357 1-4 NB = 66.8061 1-4 EEL = 890.4458 VDWAALS = -90.3135 EELEC = -1300.6324 EGB = -428.6629 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10254.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -243.0435 EKtot = 239.1700 EPtot = -482.2135 BOND = 76.4023 ANGLE = 166.8715 DIHED = 150.6196 1-4 NB = 63.9380 1-4 EEL = 890.1650 VDWAALS = -93.0848 EELEC = -1310.7420 EGB = -426.3830 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 102500 TIME(PS) = 10255.000 TEMP(K) = 339.64 PRESS = 0.0 Etot = -241.4030 EKtot = 255.1215 EPtot = -496.5245 BOND = 67.3236 ANGLE = 158.4695 DIHED = 147.9030 1-4 NB = 61.2132 1-4 EEL = 884.7708 VDWAALS = -96.2368 EELEC = -1279.7883 EGB = -440.1795 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10256.000 TEMP(K) = 330.85 PRESS = 0.0 Etot = -244.7074 EKtot = 248.5196 EPtot = -493.2270 BOND = 70.5136 ANGLE = 158.5444 DIHED = 152.7883 1-4 NB = 59.6206 1-4 EEL = 892.0115 VDWAALS = -94.7667 EELEC = -1284.3407 EGB = -447.5981 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 103500 TIME(PS) = 10257.000 TEMP(K) = 321.40 PRESS = 0.0 Etot = -242.6545 EKtot = 241.4242 EPtot = -484.0787 BOND = 64.4081 ANGLE = 157.7609 DIHED = 163.1773 1-4 NB = 69.5529 1-4 EEL = 888.7070 VDWAALS = -101.2047 EELEC = -1302.2697 EGB = -424.2105 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10258.000 TEMP(K) = 332.86 PRESS = 0.0 Etot = -242.6005 EKtot = 250.0331 EPtot = -492.6336 BOND = 64.6818 ANGLE = 157.5760 DIHED = 150.4561 1-4 NB = 62.0810 1-4 EEL = 899.2475 VDWAALS = -97.8430 EELEC = -1278.0178 EGB = -450.8152 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 104500 TIME(PS) = 10259.000 TEMP(K) = 305.45 PRESS = 0.0 Etot = -242.1923 EKtot = 229.4439 EPtot = -471.6363 BOND = 71.5640 ANGLE = 182.1936 DIHED = 160.3900 1-4 NB = 57.7118 1-4 EEL = 880.3125 VDWAALS = -95.8379 EELEC = -1285.2328 EGB = -442.7374 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10260.000 TEMP(K) = 328.75 PRESS = 0.0 Etot = -241.1546 EKtot = 246.9419 EPtot = -488.0964 BOND = 63.3830 ANGLE = 175.1619 DIHED = 146.3197 1-4 NB = 61.9002 1-4 EEL = 874.9901 VDWAALS = -95.5890 EELEC = -1247.1008 EGB = -467.1614 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 105500 TIME(PS) = 10261.000 TEMP(K) = 344.90 PRESS = 0.0 Etot = -243.8980 EKtot = 259.0734 EPtot = -502.9715 BOND = 56.6575 ANGLE = 159.2835 DIHED = 144.4139 1-4 NB = 70.3880 1-4 EEL = 888.9024 VDWAALS = -97.1578 EELEC = -1285.8418 EGB = -439.6171 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10262.000 TEMP(K) = 335.50 PRESS = 0.0 Etot = -245.5740 EKtot = 252.0109 EPtot = -497.5849 BOND = 64.4474 ANGLE = 156.6577 DIHED = 159.7443 1-4 NB = 63.6773 1-4 EEL = 896.6364 VDWAALS = -99.4578 EELEC = -1299.1115 EGB = -440.1786 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 106500 TIME(PS) = 10263.000 TEMP(K) = 342.02 PRESS = 0.0 Etot = -244.5235 EKtot = 256.9097 EPtot = -501.4332 BOND = 52.0818 ANGLE = 167.7747 DIHED = 152.3285 1-4 NB = 63.6397 1-4 EEL = 908.2144 VDWAALS = -97.0419 EELEC = -1312.7924 EGB = -435.6379 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 = 107000 TIME(PS) = 10264.000 TEMP(K) = 327.12 PRESS = 0.0 Etot = -247.1912 EKtot = 245.7193 EPtot = -492.9105 BOND = 64.1905 ANGLE = 164.0848 DIHED = 156.1990 1-4 NB = 60.6715 1-4 EEL = 872.3515 VDWAALS = -92.2069 EELEC = -1272.2187 EGB = -445.9823 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 107500 TIME(PS) = 10265.000 TEMP(K) = 321.94 PRESS = 0.0 Etot = -245.9977 EKtot = 241.8281 EPtot = -487.8258 BOND = 74.0095 ANGLE = 156.2891 DIHED = 151.8435 1-4 NB = 64.5127 1-4 EEL = 891.4174 VDWAALS = -95.6322 EELEC = -1300.3011 EGB = -429.9647 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ KE Trans = 0.0000 KE Rot = 0.0000 C.O.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) = 10266.000 TEMP(K) = 330.64 PRESS = 0.0 Etot = -247.7642 EKtot