------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 04/20/2006 at 15:42:03 [-O]verwriting output File Assignments: | MDIN: md-ala-neb_cool2.in | MDOUT: md-ala-neb_cool2.out |INPCRD: md-ala-neb_cool1.rst | PARM: neb.prmtop |RESTRT: md-ala-neb_cool2.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: md-ala-neb_cool2.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 50ps NEB ALA-ALA cool stage 2 &cntrl imin = 0, irest = 1, ntx=5, ntc=1, ntf=1, ntpr=100, ntwx=10000, ntb = 0, cut = 999.0, rgbmax=999.0, igb = 1, saltcon=0.2, nstlim = 200000, nscm= 0, dt = 0.001, ntt = 3, gamma_ln=1000.0, temp0=0.0, ineb = 1,skmin = 50,skmax = 50, vv=1,vfac=0.1 / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: PIMD NATOM = 660 NTYPES = 7 NBONH = 360 MBONA = 270 NTHETH = 750 MTHETA = 330 NPHIH = 1260 MPHIA = 600 NHPARM = 0 NPARM = 1 NNB = 2970 NRES = 3 NBONA = 270 NTHETA = 330 NPHIA = 600 NUMBND = 16 NUMANG = 32 NPTRA = 40 NATYP = 7 NPHB = 0 IFBOX = 0 NMXRS = 300 IFCAP = 0 NEXTRA = 0 NCOPY = 30 | Memory Use Allocated | Real 72657 | Hollerith 3965 | Integer 48709 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 773 kbytes LES parameters were found 0 LES atom pairs require adjustment | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- 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 = 100, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 saltcon = 0.20000, offset = 0.09000, gbalpha= 1.00000 gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500 rdt = 0.00000, rgbmax = 999.00000 alpb = 0 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 200000, nscm = 999999999, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 0.00000, tempi = 0.00000, gamma_ln=1000.00000 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 540.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- THIS IS A PIMD RUN PIMD parameters: propagator & thermostat = Langevin (BBK) number of beads = 30 number of classical atoms = 22 temperature (Kelvin) = 0.00 # degrees of freedom in non-LES region: 1980. # degrees of freedom in LES region: 0. NSTEP = 100 TIME(PS) = 540.100 TEMP(K) = 0.00 PRESS = 0.0 Etot = -888.8659 EKtot = 0.0083 EPtot = -888.8742 BOND = 16.1197 ANGLE = 72.3534 DIHED = 316.0195 1-4 NB = 71.5701 1-4 EEL = 1313.0510 VDWAALS = -37.4691 EELEC = -2094.0326 EGB = -546.4862 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2061 Energy for replicate 3 = -32.8218 Energy for replicate 4 = -32.3249 Energy for replicate 5 = -31.7248 Energy for replicate 6 = -31.0272 Energy for replicate 7 = -30.2574 Energy for replicate 8 = -29.4569 Energy for replicate 9 = -28.6758 Energy for replicate 10 = -27.9664 Energy for replicate 11 = -27.3741 Energy for replicate 12 = -26.9320 Energy for replicate 13 = -26.6569 Energy for replicate 14 = -26.5473 Energy for replicate 15 = -26.5932 Energy for replicate 16 = -26.7792 Energy for replicate 17 = -27.0844 Energy for replicate 18 = -27.4867 Energy for replicate 19 = -27.9582 Energy for replicate 20 = -28.4605 Energy for replicate 21 = -28.9450 Energy for replicate 22 = -29.3541 Energy for replicate 23 = -29.5866 Energy for replicate 24 = -29.5130 Energy for replicate 25 = -29.7128 Energy for replicate 26 = -30.5973 Energy for replicate 27 = -31.4753 Energy for replicate 28 = -31.9810 Energy for replicate 29 = -32.2068 Energy for replicate 30 = -32.4029 Total Energy of replicates = -888.8742 NEB RMS = 0.213586 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 540.200 TEMP(K) = 0.00 PRESS = 0.0 Etot = -889.1138 EKtot = 0.0084 EPtot = -889.1222 BOND = 16.1087 ANGLE = 72.2448 DIHED = 315.9003 1-4 NB = 71.5966 1-4 EEL = 1313.1782 VDWAALS = -37.5025 EELEC = -2094.3851 EGB = -546.2633 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2050 Energy for replicate 3 = -32.8228 Energy for replicate 4 = -32.3289 Energy for replicate 5 = -31.7323 Energy for replicate 6 = -31.0387 Energy for replicate 7 = -30.2727 Energy for replicate 8 = -29.4746 Energy for replicate 9 = -28.6939 Energy for replicate 10 = -27.9824 Energy for replicate 11 = -27.3860 Energy for replicate 12 = -26.9390 Energy for replicate 13 = -26.6595 Energy for replicate 14 = -26.5475 Energy for replicate 15 = -26.5933 Energy for replicate 16 = -26.7814 Energy for replicate 17 = -27.0903 Energy for replicate 18 = -27.4972 Energy for replicate 19 = -27.9743 Energy for replicate 20 = -28.4838 Energy for replicate 21 = -28.9762 Energy for replicate 22 = -29.3870 Energy for replicate 23 = -29.5907 Energy for replicate 24 = -29.5004 Energy for replicate 25 = -29.7211 Energy for replicate 26 = -30.6071 Energy for replicate 27 = -31.4789 Energy for replicate 28 = -31.9818 Energy for replicate 29 = -32.2072 Energy for replicate 30 = -32.4029 Total Energy of replicates = -889.1222 NEB RMS = 0.217798 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 540.300 TEMP(K) = 0.00 PRESS = 0.0 Etot = -889.3604 EKtot = 0.0071 EPtot = -889.3675 BOND = 16.1001 ANGLE = 72.1416 DIHED = 315.7746 1-4 NB = 71.6177 1-4 EEL = 1313.2839 VDWAALS = -37.5345 EELEC = -2094.6870 EGB = -546.0640 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2038 Energy for replicate 3 = -32.8235 Energy for replicate 4 = -32.3326 Energy for replicate 5 = -31.7394 Energy for replicate 6 = -31.0494 Energy for replicate 7 = -30.2869 Energy for replicate 8 = -29.4911 Energy for replicate 9 = -28.7107 Energy for replicate 10 = -27.9973 Energy for replicate 11 = -27.3971 Energy for replicate 12 = -26.9455 Energy for replicate 13 = -26.6620 Energy for replicate 14 = -26.5477 Energy for replicate 15 = -26.5935 Energy for replicate 16 = -26.7836 Energy for replicate 17 = -27.0963 Energy for replicate 18 = -27.5084 Energy for replicate 19 = -27.9924 Energy for replicate 20 = -28.5102 Energy for replicate 21 = -29.0093 Energy for replicate 22 = -29.4175 Energy for replicate 23 = -29.5880 Energy for replicate 24 = -29.4919 Energy for replicate 25 = -29.7297 Energy for replicate 26 = -30.6179 Energy for replicate 27 = -31.4831 Energy for replicate 28 = -31.9828 Energy for replicate 29 = -32.2076 Energy for replicate 30 = -32.4029 Total Energy of replicates = -889.3675 NEB RMS = 0.212097 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 540.400 TEMP(K) = 0.00 PRESS = 0.0 Etot = -889.5933 EKtot = 0.0057 EPtot = -889.5989 BOND = 16.0934 ANGLE = 72.0487 DIHED = 315.6479 1-4 NB = 71.6348 1-4 EEL = 1313.3653 VDWAALS = -37.5653 EELEC = -2094.9223 EGB = -545.9014 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2026 Energy for replicate 3 = -32.8241 Energy for replicate 4 = -32.3359 Energy for replicate 5 = -31.7457 Energy for replicate 6 = -31.0591 Energy for replicate 7 = -30.2997 Energy for replicate 8 = -29.5059 Energy for replicate 9 = -28.7258 Energy for replicate 10 = -28.0106 Energy for replicate 11 = -27.4070 Energy for replicate 12 = -26.9514 Energy for replicate 13 = -26.6642 Energy for replicate 14 = -26.5479 Energy for replicate 15 = -26.5936 Energy for replicate 16 = -26.7858 Energy for replicate 17 = -27.1025 Energy for replicate 18 = -27.5203 Energy for replicate 19 = -28.0116 Energy for replicate 20 = -28.5375 Energy for replicate 21 = -29.0410 Energy for replicate 22 = -29.4430 Energy for replicate 23 = -29.5822 Energy for replicate 24 = -29.4875 Energy for replicate 25 = -29.7377 Energy for replicate 26 = -30.6283 Energy for replicate 27 = -31.4877 Energy for replicate 28 = -31.9839 Energy for replicate 29 = -32.2081 Energy for replicate 30 = -32.4029 Total Energy of replicates = -889.5989 NEB RMS = 0.202705 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 540.500 TEMP(K) = 0.00 PRESS = 0.0 Etot = -889.8082 EKtot = 0.0046 EPtot = -889.8127 BOND = 16.0879 ANGLE = 71.9666 DIHED = 315.5260 1-4 NB = 71.6493 1-4 EEL = 1313.4262 VDWAALS = -37.5957 EELEC = -2095.1037 EGB = -545.7694 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2014 Energy for replicate 3 = -32.8245 Energy for replicate 4 = -32.3387 Energy for replicate 5 = -31.7513 Energy for replicate 6 = -31.0678 Energy for replicate 7 = -30.3112 Energy for replicate 8 = -29.5193 Energy for replicate 9 = -28.7395 Energy for replicate 10 = -28.0227 Energy for replicate 11 = -27.4160 Energy for replicate 12 = -26.9566 Energy for replicate 13 = -26.6662 Energy for replicate 14 = -26.5481 Energy for replicate 15 = -26.5939 Energy for replicate 16 = -26.7881 Energy for replicate 17 = -27.1089 Energy for replicate 18 = -27.5327 Energy for replicate 19 = -28.0314 Energy for replicate 20 = -28.5641 Energy for replicate 21 = -29.0696 Energy for replicate 22 = -29.4632 Energy for replicate 23 = -29.5755 Energy for replicate 24 = -29.4854 Energy for replicate 25 = -29.7446 Energy for replicate 26 = -30.6379 Energy for replicate 27 = -31.4922 Energy for replicate 28 = -31.9851 Energy for replicate 29 = -32.2087 Energy for replicate 30 = -32.4029 Total Energy of replicates = -889.8127 NEB RMS = 0.193321 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 540.600 TEMP(K) = 0.00 PRESS = 0.0 Etot = -890.0055 EKtot = 0.0039 EPtot = -890.0093 BOND = 16.0833 ANGLE = 71.8944 DIHED = 315.4124 1-4 NB = 71.6620 1-4 EEL = 1313.4721 VDWAALS = -37.6260 EELEC = -2095.2497 EGB = -545.6578 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.2002 Energy for replicate 3 = -32.8248 Energy for replicate 4 = -32.3413 Energy for replicate 5 = -31.7565 Energy for replicate 6 = -31.0757 Energy for replicate 7 = -30.3218 Energy for replicate 8 = -29.5316 Energy for replicate 9 = -28.7520 Energy for replicate 10 = -28.0337 Energy for replicate 11 = -27.4242 Energy for replicate 12 = -26.9615 Energy for replicate 13 = -26.6680 Energy for replicate 14 = -26.5482 Energy for replicate 15 = -26.5942 Energy for replicate 16 = -26.7906 Energy for replicate 17 = -27.1156 Energy for replicate 18 = -27.5454 Energy for replicate 19 = -28.0510 Energy for replicate 20 = -28.5894 Energy for replicate 21 = -29.0946 Energy for replicate 22 = -29.4789 Energy for replicate 23 = -29.5688 Energy for replicate 24 = -29.4845 Energy for replicate 25 = -29.7506 Energy for replicate 26 = -30.6464 Energy for replicate 27 = -31.4964 Energy for replicate 28 = -31.9863 Energy for replicate 29 = -32.2093 Energy for replicate 30 = -32.4029 Total Energy of replicates = -890.0093 NEB RMS = 0.185463 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 540.700 TEMP(K) = 0.00 PRESS = 0.0 Etot = -890.1872 EKtot = 0.0035 EPtot = -890.1906 BOND = 16.0791 ANGLE = 71.8306 DIHED = 315.3085 1-4 NB = 71.6733 1-4 EEL = 1313.5078 VDWAALS = -37.6562 EELEC = -2095.3763 EGB = -545.5573 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1989 Energy for replicate 3 = -32.8249 Energy for replicate 4 = -32.3436 Energy for replicate 5 = -31.7612 Energy for replicate 6 = -31.0831 Energy for replicate 7 = -30.3316 Energy for replicate 8 = -29.5430 Energy for replicate 9 = -28.7636 Energy for replicate 10 = -28.0440 Energy for replicate 11 = -27.4318 Energy for replicate 12 = -26.9659 Energy for replicate 13 = -26.6697 Energy for replicate 14 = -26.5484 Energy for replicate 15 = -26.5946 Energy for replicate 16 = -26.7932 Energy for replicate 17 = -27.1225 Energy for replicate 18 = -27.5583 Energy for replicate 19 = -28.0703 Energy for replicate 20 = -28.6129 Energy for replicate 21 = -29.1163 Energy for replicate 22 = -29.4912 Energy for replicate 23 = -29.5621 Energy for replicate 24 = -29.4840 Energy for replicate 25 = -29.7557 Energy for replicate 26 = -30.6541 Energy for replicate 27 = -31.5004 Energy for replicate 28 = -31.9875 Energy for replicate 29 = -32.2098 Energy for replicate 30 = -32.4029 Total Energy of replicates = -890.1906 NEB RMS = 0.179532 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 540.800 TEMP(K) = 0.00 PRESS = 0.0 Etot = -890.3556 EKtot = 0.0033 EPtot = -890.3588 BOND = 16.0751 ANGLE = 71.7740 DIHED = 315.2144 1-4 NB = 71.6832 1-4 EEL = 1313.5365 VDWAALS = -37.6859 EELEC = -2095.4957 EGB = -545.4604 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1977 Energy for replicate 3 = -32.8250 Energy for replicate 4 = -32.3457 Energy for replicate 5 = -31.7656 Energy for replicate 6 = -31.0901 Energy for replicate 7 = -30.3409 Energy for replicate 8 = -29.5539 Energy for replicate 9 = -28.7746 Energy for replicate 10 = -28.0537 Energy for replicate 11 = -27.4390 Energy for replicate 12 = -26.9701 Energy for replicate 13 = -26.6712 Energy for replicate 14 = -26.5485 Energy for replicate 15 = -26.5950 Energy for replicate 16 = -26.7960 Energy for replicate 17 = -27.1298 Energy for replicate 18 = -27.5713 Energy for replicate 19 = -28.0890 Energy for replicate 20 = -28.6346 Energy for replicate 21 = -29.1351 Energy for replicate 22 = -29.5010 Energy for replicate 23 = -29.5550 Energy for replicate 24 = -29.4835 Energy for replicate 25 = -29.7603 Energy for replicate 26 = -30.6610 Energy for replicate 27 = -31.5041 Energy for replicate 28 = -31.9885 Energy for replicate 29 = -32.2104 Energy for replicate 30 = -32.4029 Total Energy of replicates = -890.3588 NEB RMS = 0.175683 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 540.900 TEMP(K) = 0.00 PRESS = 0.0 Etot = -890.5126 EKtot = 0.0034 EPtot = -890.5160 BOND = 16.0708 ANGLE = 71.7239 DIHED = 315.1306 1-4 NB = 71.6916 1-4 EEL = 1313.5605 VDWAALS = -37.7148 EELEC = -2095.6205 EGB = -545.3582 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1965 Energy for replicate 3 = -32.8250 Energy for replicate 4 = -32.3477 Energy for replicate 5 = -31.7699 Energy for replicate 6 = -31.0968 Energy for replicate 7 = -30.3500 Energy for replicate 8 = -29.5644 Energy for replicate 9 = -28.7853 Energy for replicate 10 = -28.0631 Energy for replicate 11 = -27.4460 Energy for replicate 12 = -26.9741 Energy for replicate 13 = -26.6726 Energy for replicate 14 = -26.5485 Energy for replicate 15 = -26.5956 Energy for replicate 16 = -26.7991 Energy for replicate 17 = -27.1373 Energy for replicate 18 = -27.5844 Energy for replicate 19 = -28.1073 Energy for replicate 20 = -28.6548 Energy for replicate 21 = -29.1514 Energy for replicate 22 = -29.5089 Energy for replicate 23 = -29.5461 Energy for replicate 24 = -29.4827 Energy for replicate 25 = -29.7646 Energy for replicate 26 = -30.6675 Energy for replicate 27 = -31.5076 Energy for replicate 28 = -31.9896 Energy for replicate 29 = -32.2109 Energy for replicate 30 = -32.4029 Total Energy of replicates = -890.5160 NEB RMS = 0.175106 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 541.000 TEMP(K) = 0.01 PRESS = 0.0 Etot = -890.6543 EKtot = 0.0104 EPtot = -890.6647 BOND = 16.0636 ANGLE = 71.6853 DIHED = 315.0653 1-4 NB = 71.6975 1-4 EEL = 1313.5797 VDWAALS = -37.7437 EELEC = -2095.8027 EGB = -545.2096 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1952 Energy for replicate 3 = -32.8251 Energy for replicate 4 = -32.3498 Energy for replicate 5 = -31.7744 Energy for replicate 6 = -31.1041 Energy for replicate 7 = -30.3597 Energy for replicate 8 = -29.5757 Energy for replicate 9 = -28.7968 Energy for replicate 10 = -28.0732 Energy for replicate 11 = -27.4534 Energy for replicate 12 = -26.9783 Energy for replicate 13 = -26.6740 Energy for replicate 14 = -26.5486 Energy for replicate 15 = -26.5963 Energy for replicate 16 = -26.8026 Energy for replicate 17 = -27.1456 Energy for replicate 18 = -27.5985 Energy for replicate 19 = -28.1261 Energy for replicate 20 = -28.6747 Energy for replicate 21 = -29.1665 Energy for replicate 22 = -29.5154 Energy for replicate 23 = -29.5247 Energy for replicate 24 = -29.4812 Energy for replicate 25 = -29.7693 Energy for replicate 26 = -30.6742 Energy for replicate 27 = -31.5111 Energy for replicate 28 = -31.9906 Energy for replicate 29 = -32.2114 Energy for replicate 30 = -32.4029 Total Energy of replicates = -890.6647 NEB RMS = 0.221618 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 541.100 TEMP(K) = 0.00 PRESS = 0.0 Etot = -890.8391 EKtot = 0.0068 EPtot = -890.8459 BOND = 16.0570 ANGLE = 71.6200 DIHED = 315.0049 1-4 NB = 71.6973 1-4 EEL = 1313.6298 VDWAALS = -37.7657 EELEC = -2096.1664 EGB = -544.9227 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1936 Energy for replicate 3 = -32.8252 Energy for replicate 4 = -32.3526 Energy for replicate 5 = -31.7802 Energy for replicate 6 = -31.1131 Energy for replicate 7 = -30.3718 Energy for replicate 8 = -29.5897 Energy for replicate 9 = -28.8109 Energy for replicate 10 = -28.0855 Energy for replicate 11 = -27.4623 Energy for replicate 12 = -26.9832 Energy for replicate 13 = -26.6756 Energy for replicate 14 = -26.5486 Energy for replicate 15 = -26.5972 Energy for replicate 16 = -26.8071 Energy for replicate 17 = -27.1558 Energy for replicate 18 = -27.6152 Energy for replicate 19 = -28.1478 Energy for replicate 20 = -28.6985 Energy for replicate 21 = -29.1908 Energy for replicate 22 = -29.5373 Energy for replicate 23 = -29.4862 Energy for replicate 24 = -29.4740 Energy for replicate 25 = -29.7748 Energy for replicate 26 = -30.6819 Energy for replicate 27 = -31.5150 Energy for replicate 28 = -31.9917 Energy for replicate 29 = -32.2120 Energy for replicate 30 = -32.4029 Total Energy of replicates = -890.8459 NEB RMS = 0.219910 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 541.200 TEMP(K) = 0.00 PRESS = 0.0 Etot = -891.0241 EKtot = 0.0044 EPtot = -891.0285 BOND = 16.0566 ANGLE = 71.5416 DIHED = 314.9084 1-4 NB = 71.7016 1-4 EEL = 1313.6800 VDWAALS = -37.7841 EELEC = -2096.3621 EGB = -544.7705 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1922 Energy for replicate 3 = -32.8250 Energy for replicate 4 = -32.3543 Energy for replicate 5 = -31.7841 Energy for replicate 6 = -31.1195 Energy for replicate 7 = -30.3804 Energy for replicate 8 = -29.5997 Energy for replicate 9 = -28.8211 Energy for replicate 10 = -28.0943 Energy for replicate 11 = -27.4687 Energy for replicate 12 = -26.9868 Energy for replicate 13 = -26.6767 Energy for replicate 14 = -26.5486 Energy for replicate 15 = -26.5981 Energy for replicate 16 = -26.8108 Energy for replicate 17 = -27.1642 Energy for replicate 18 = -27.6289 Energy for replicate 19 = -28.1671 Energy for replicate 20 = -28.7227 Energy for replicate 21 = -29.2163 Energy for replicate 22 = -29.5530 Energy for replicate 23 = -29.4953 Energy for replicate 24 = -29.4623 Energy for replicate 25 = -29.7790 Energy for replicate 26 = -30.6878 Energy for replicate 27 = -31.5181 Energy for replicate 28 = -31.9926 Energy for replicate 29 = -32.2125 Energy for replicate 30 = -32.4029 Total Energy of replicates = -891.0285 NEB RMS = 0.200586 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 541.300 TEMP(K) = 0.00 PRESS = 0.0 Etot = -891.1960 EKtot = 0.0033 EPtot = -891.1993 BOND = 16.0552 ANGLE = 71.4691 DIHED = 314.8021 1-4 NB = 71.7080 1-4 EEL = 1313.7182 VDWAALS = -37.8047 EELEC = -2096.4699 EGB = -544.6772 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1908 Energy for replicate 3 = -32.8247 Energy for replicate 4 = -32.3556 Energy for replicate 5 = -31.7874 Energy for replicate 6 = -31.1250 Energy for replicate 7 = -30.3878 Energy for replicate 8 = -29.6083 Energy for replicate 9 = -28.8299 Energy for replicate 10 = -28.1020 Energy for replicate 11 = -27.4742 Energy for replicate 12 = -26.9897 Energy for replicate 13 = -26.6776 Energy for replicate 14 = -26.5486 Energy for replicate 15 = -26.5989 Energy for replicate 16 = -26.8145 Energy for replicate 17 = -27.1722 Energy for replicate 18 = -27.6424 Energy for replicate 19 = -28.1863 Energy for replicate 20 = -28.7461 Energy for replicate 21 = -29.2382 Energy for replicate 22 = -29.5642 Energy for replicate 23 = -29.5009 Energy for replicate 24 = -29.4632 Energy for replicate 25 = -29.7824 Energy for replicate 26 = -30.6929 Energy for replicate 27 = -31.5209 Energy for replicate 28 = -31.9934 Energy for replicate 29 = -32.2130 Energy for replicate 30 = -32.4029 Total Energy of replicates = -891.1993 NEB RMS = 0.184893 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 541.400 TEMP(K) = 0.00 PRESS = 0.0 Etot = -891.3595 EKtot = 0.0029 EPtot = -891.3624 BOND = 16.0539 ANGLE = 71.4001 DIHED = 314.6958 1-4 NB = 71.7181 1-4 EEL = 1313.7488 VDWAALS = -37.8295 EELEC = -2096.5385 EGB = -544.6112 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1894 Energy for replicate 3 = -32.8242 Energy for replicate 4 = -32.3568 Energy for replicate 5 = -31.7904 Energy for replicate 6 = -31.1300 Energy for replicate 7 = -30.3947 Energy for replicate 8 = -29.6164 Energy for replicate 9 = -28.8380 Energy for replicate 10 = -28.1090 Energy for replicate 11 = -27.4792 Energy for replicate 12 = -26.9924 Energy for replicate 13 = -26.6783 Energy for replicate 14 = -26.5486 Energy for replicate 15 = -26.5998 Energy for replicate 16 = -26.8182 Energy for replicate 17 = -27.1803 Energy for replicate 18 = -27.6561 Energy for replicate 19 = -28.2056 Energy for replicate 20 = -28.7686 Energy for replicate 21 = -29.2581 Energy for replicate 22 = -29.5734 Energy for replicate 23 = -29.5051 Energy for replicate 24 = -29.4680 Energy for replicate 25 = -29.7853 Energy for replicate 26 = -30.6974 Energy for replicate 27 = -31.5234 Energy for replicate 28 = -31.9942 Energy for replicate 29 = -32.2134 Energy for replicate 30 = -32.4029 Total Energy of replicates = -891.3624 NEB RMS = 0.175369 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 541.500 TEMP(K) = 0.00 PRESS = 0.0 Etot = -891.5153 EKtot = 0.0027 EPtot = -891.5180 BOND = 16.0520 ANGLE = 71.3363 DIHED = 314.5987 1-4 NB = 71.7310 1-4 EEL = 1313.7766 VDWAALS = -37.8578 EELEC = -2096.6063 EGB = -544.5484 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1880 Energy for replicate 3 = -32.8238 Energy for replicate 4 = -32.3578 Energy for replicate 5 = -31.7932 Energy for replicate 6 = -31.1347 Energy for replicate 7 = -30.4012 Energy for replicate 8 = -29.6240 Energy for replicate 9 = -28.8457 Energy for replicate 10 = -28.1157 Energy for replicate 11 = -27.4840 Energy for replicate 12 = -26.9948 Energy for replicate 13 = -26.6789 Energy for replicate 14 = -26.5485 Energy for replicate 15 = -26.6008 Energy for replicate 16 = -26.8220 Energy for replicate 17 = -27.1888 Energy for replicate 18 = -27.6702 Energy for replicate 19 = -28.2249 Energy for replicate 20 = -28.7905 Energy for replicate 21 = -29.2765 Energy for replicate 22 = -29.5814 Energy for replicate 23 = -29.5081 Energy for replicate 24 = -29.4718 Energy for replicate 25 = -29.7885 Energy for replicate 26 = -30.7016 Energy for replicate 27 = -31.5257 Energy for replicate 28 = -31.9949 Energy for replicate 29 = -32.2138 Energy for replicate 30 = -32.4029 Total Energy of replicates = -891.5180 NEB RMS = 0.170465 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 541.600 TEMP(K) = 0.00 PRESS = 0.0 Etot = -891.6651 EKtot = 0.0027 EPtot = -891.6677 BOND = 16.0497 ANGLE = 71.2769 DIHED = 314.5101 1-4 NB = 71.7452 1-4 EEL = 1313.8047 VDWAALS = -37.8881 EELEC = -2096.6841 EGB = -544.4821 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1866 Energy for replicate 3 = -32.8233 Energy for replicate 4 = -32.3588 Energy for replicate 5 = -31.7958 Energy for replicate 6 = -31.1393 Energy for replicate 7 = -30.4074 Energy for replicate 8 = -29.6313 Energy for replicate 9 = -28.8531 Energy for replicate 10 = -28.1221 Energy for replicate 11 = -27.4884 Energy for replicate 12 = -26.9971 Energy for replicate 13 = -26.6793 Energy for replicate 14 = -26.5484 Energy for replicate 15 = -26.6019 Energy for replicate 16 = -26.8261 Energy for replicate 17 = -27.1975 Energy for replicate 18 = -27.6845 Energy for replicate 19 = -28.2443 Energy for replicate 20 = -28.8118 Energy for replicate 21 = -29.2938 Energy for replicate 22 = -29.5885 Energy for replicate 23 = -29.5104 Energy for replicate 24 = -29.4744 Energy for replicate 25 = -29.7919 Energy for replicate 26 = -30.7059 Energy for replicate 27 = -31.5278 Energy for replicate 28 = -31.9955 Energy for replicate 29 = -32.2141 Energy for replicate 30 = -32.4029 Total Energy of replicates = -891.6677 NEB RMS = 0.167817 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 541.700 TEMP(K) = 0.00 PRESS = 0.0 Etot = -891.8100 EKtot = 0.0026 EPtot = -891.8126 BOND = 16.0473 ANGLE = 71.2211 DIHED = 314.4274 1-4 NB = 71.7596 1-4 EEL = 1313.8343 VDWAALS = -37.9191 EELEC = -2096.7709 EGB = -544.4124 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1852 Energy for replicate 3 = -32.8227 Energy for replicate 4 = -32.3596 Energy for replicate 5 = -31.7983 Energy for replicate 6 = -31.1436 Energy for replicate 7 = -30.4134 Energy for replicate 8 = -29.6384 Energy for replicate 9 = -28.8602 Energy for replicate 10 = -28.1281 Energy for replicate 11 = -27.4926 Energy for replicate 12 = -26.9991 Energy for replicate 13 = -26.6797 Energy for replicate 14 = -26.5483 Energy for replicate 15 = -26.6030 Energy for replicate 16 = -26.8304 Energy for replicate 17 = -27.2065 Energy for replicate 18 = -27.6990 Energy for replicate 19 = -28.2635 Energy for replicate 20 = -28.8324 Energy for replicate 21 = -29.3102 Energy for replicate 22 = -29.5948 Energy for replicate 23 = -29.5123 Energy for replicate 24 = -29.4765 Energy for replicate 25 = -29.7957 Energy for replicate 26 = -30.7103 Energy for replicate 27 = -31.5300 Energy for replicate 28 = -31.9961 Energy for replicate 29 = -32.2145 Energy for replicate 30 = -32.4029 Total Energy of replicates = -891.8126 NEB RMS = 0.166150 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 541.800 TEMP(K) = 0.00 PRESS = 0.0 Etot = -891.9505 EKtot = 0.0026 EPtot = -891.9531 BOND = 16.0449 ANGLE = 71.1682 DIHED = 314.3486 1-4 NB = 71.7738 1-4 EEL = 1313.8652 VDWAALS = -37.9497 EELEC = -2096.8636 EGB = -544.3405 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1838 Energy for replicate 3 = -32.8221 Energy for replicate 4 = -32.3603 Energy for replicate 5 = -31.8007 Energy for replicate 6 = -31.1477 Energy for replicate 7 = -30.4191 Energy for replicate 8 = -29.6451 Energy for replicate 9 = -28.8670 Energy for replicate 10 = -28.1339 Energy for replicate 11 = -27.4965 Energy for replicate 12 = -27.0009 Energy for replicate 13 = -26.6800 Energy for replicate 14 = -26.5482 Energy for replicate 15 = -26.6043 Energy for replicate 16 = -26.8348 Energy for replicate 17 = -27.2157 Energy for replicate 18 = -27.7136 Energy for replicate 19 = -28.2825 Energy for replicate 20 = -28.8524 Energy for replicate 21 = -29.3256 Energy for replicate 22 = -29.6003 Energy for replicate 23 = -29.5138 Energy for replicate 24 = -29.4782 Energy for replicate 25 = -29.7997 Energy for replicate 26 = -30.7149 Energy for replicate 27 = -31.5322 Energy for replicate 28 = -31.9967 Energy for replicate 29 = -32.2148 Energy for replicate 30 = -32.4029 Total Energy of replicates = -891.9531 NEB RMS = 0.164938 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 541.900 TEMP(K) = 0.00 PRESS = 0.0 Etot = -892.0867 EKtot = 0.0025 EPtot = -892.0892 BOND = 16.0426 ANGLE = 71.1176 DIHED = 314.2727 1-4 NB = 71.7874 1-4 EEL = 1313.8970 VDWAALS = -37.9795 EELEC = -2096.9598 EGB = -544.2672 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1824 Energy for replicate 3 = -32.8215 Energy for replicate 4 = -32.3610 Energy for replicate 5 = -31.8029 Energy for replicate 6 = -31.1516 Energy for replicate 7 = -30.4246 Energy for replicate 8 = -29.6515 Energy for replicate 9 = -28.8734 Energy for replicate 10 = -28.1393 Energy for replicate 11 = -27.5002 Energy for replicate 12 = -27.0026 Energy for replicate 13 = -26.6801 Energy for replicate 14 = -26.5481 Energy for replicate 15 = -26.6056 Energy for replicate 16 = -26.8394 Energy for replicate 17 = -27.2251 Energy for replicate 18 = -27.7283 Energy for replicate 19 = -28.3012 Energy for replicate 20 = -28.8717 Energy for replicate 21 = -29.3401 Energy for replicate 22 = -29.6052 Energy for replicate 23 = -29.5151 Energy for replicate 24 = -29.4798 Energy for replicate 25 = -29.8039 Energy for replicate 26 = -30.7196 Energy for replicate 27 = -31.5345 Energy for replicate 28 = -31.9973 Energy for replicate 29 = -32.2151 Energy for replicate 30 = -32.4029 Total Energy of replicates = -892.0892 NEB RMS = 0.163972 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 542.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -892.2186 EKtot = 0.0025 EPtot = -892.2211 BOND = 16.0404 ANGLE = 71.0692 DIHED = 314.1992 1-4 NB = 71.8006 1-4 EEL = 1313.9290 VDWAALS = -38.0084 EELEC = -2097.0579 EGB = -544.1932 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1810 Energy for replicate 3 = -32.8209 Energy for replicate 4 = -32.3616 Energy for replicate 5 = -31.8049 Energy for replicate 6 = -31.1553 Energy for replicate 7 = -30.4298 Energy for replicate 8 = -29.6576 Energy for replicate 9 = -28.8795 Energy for replicate 10 = -28.1444 Energy for replicate 11 = -27.5036 Energy for replicate 12 = -27.0040 Energy for replicate 13 = -26.6801 Energy for replicate 14 = -26.5480 Energy for replicate 15 = -26.6070 Energy for replicate 16 = -26.8441 Energy for replicate 17 = -27.2346 Energy for replicate 18 = -27.7429 Energy for replicate 19 = -28.3196 Energy for replicate 20 = -28.8903 Energy for replicate 21 = -29.3538 Energy for replicate 22 = -29.6095 Energy for replicate 23 = -29.5161 Energy for replicate 24 = -29.4813 Energy for replicate 25 = -29.8083 Energy for replicate 26 = -30.7245 Energy for replicate 27 = -31.5368 Energy for replicate 28 = -31.9979 Energy for replicate 29 = -32.2155 Energy for replicate 30 = -32.4029 Total Energy of replicates = -892.2211 NEB RMS = 0.163165 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 542.100 TEMP(K) = 0.00 PRESS = 0.0 Etot = -892.3463 EKtot = 0.0025 EPtot = -892.3488 BOND = 16.0383 ANGLE = 71.0227 DIHED = 314.1277 1-4 NB = 71.8133 1-4 EEL = 1313.9609 VDWAALS = -38.0360 EELEC = -2097.1569 EGB = -544.1187 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1796 Energy for replicate 3 = -32.8202 Energy for replicate 4 = -32.3621 Energy for replicate 5 = -31.8068 Energy for replicate 6 = -31.1589 Energy for replicate 7 = -30.4348 Energy for replicate 8 = -29.6634 Energy for replicate 9 = -28.8853 Energy for replicate 10 = -28.1492 Energy for replicate 11 = -27.5067 Energy for replicate 12 = -27.0052 Energy for replicate 13 = -26.6800 Energy for replicate 14 = -26.5478 Energy for replicate 15 = -26.6085 Energy for replicate 16 = -26.8490 Energy for replicate 17 = -27.2442 Energy for replicate 18 = -27.7575 Energy for replicate 19 = -28.3377 Energy for replicate 20 = -28.9083 Energy for replicate 21 = -29.3668 Energy for replicate 22 = -29.6132 Energy for replicate 23 = -29.5169 Energy for replicate 24 = -29.4827 Energy for replicate 25 = -29.8128 Energy for replicate 26 = -30.7295 Energy for replicate 27 = -31.5391 Energy for replicate 28 = -31.9986 Energy for replicate 29 = -32.2158 Energy for replicate 30 = -32.4029 Total Energy of replicates = -892.3488 NEB RMS = 0.162472 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 542.200 TEMP(K) = 0.00 PRESS = 0.0 Etot = -892.4699 EKtot = 0.0025 EPtot = -892.4724 BOND = 16.0363 ANGLE = 70.9780 DIHED = 314.0582 1-4 NB = 71.8255 1-4 EEL = 1313.9923 VDWAALS = -38.0625 EELEC = -2097.2564 EGB = -544.0438 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1782 Energy for replicate 3 = -32.8194 Energy for replicate 4 = -32.3625 Energy for replicate 5 = -31.8086 Energy for replicate 6 = -31.1622 Energy for replicate 7 = -30.4395 Energy for replicate 8 = -29.6690 Energy for replicate 9 = -28.8908 Energy for replicate 10 = -28.1538 Energy for replicate 11 = -27.5095 Energy for replicate 12 = -27.0063 Energy for replicate 13 = -26.6798 Energy for replicate 14 = -26.5476 Energy for replicate 15 = -26.6100 Energy for replicate 16 = -26.8540 Energy for replicate 17 = -27.2539 Energy for replicate 18 = -27.7720 Energy for replicate 19 = -28.3554 Energy for replicate 20 = -28.9256 Energy for replicate 21 = -29.3791 Energy for replicate 22 = -29.6165 Energy for replicate 23 = -29.5175 Energy for replicate 24 = -29.4840 Energy for replicate 25 = -29.8174 Energy for replicate 26 = -30.7347 Energy for replicate 27 = -31.5415 Energy for replicate 28 = -31.9992 Energy for replicate 29 = -32.2162 Energy for replicate 30 = -32.4029 Total Energy of replicates = -892.4724 NEB RMS = 0.161868 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 542.300 TEMP(K) = 0.00 PRESS = 0.0 Etot = -892.5896 EKtot = 0.0024 EPtot = -892.5920 BOND = 16.0343 ANGLE = 70.9351 DIHED = 313.9905 1-4 NB = 71.8373 1-4 EEL = 1314.0229 VDWAALS = -38.0878 EELEC = -2097.3560 EGB = -543.9685 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1767 Energy for replicate 3 = -32.8187 Energy for replicate 4 = -32.3628 Energy for replicate 5 = -31.8103 Energy for replicate 6 = -31.1653 Energy for replicate 7 = -30.4440 Energy for replicate 8 = -29.6742 Energy for replicate 9 = -28.8960 Energy for replicate 10 = -28.1580 Energy for replicate 11 = -27.5121 Energy for replicate 12 = -27.0071 Energy for replicate 13 = -26.6795 Energy for replicate 14 = -26.5474 Energy for replicate 15 = -26.6116 Energy for replicate 16 = -26.8591 Energy for replicate 17 = -27.2636 Energy for replicate 18 = -27.7864 Energy for replicate 19 = -28.3727 Energy for replicate 20 = -28.9424 Energy for replicate 21 = -29.3908 Energy for replicate 22 = -29.6193 Energy for replicate 23 = -29.5179 Energy for replicate 24 = -29.4853 Energy for replicate 25 = -29.8222 Energy for replicate 26 = -30.7399 Energy for replicate 27 = -31.5439 Energy for replicate 28 = -31.9999 Energy for replicate 29 = -32.2165 Energy for replicate 30 = -32.4029 Total Energy of replicates = -892.5920 NEB RMS = 0.161333 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 542.400 TEMP(K) = 0.00 PRESS = 0.0 Etot = -892.7053 EKtot = 0.0024 EPtot = -892.7077 BOND = 16.0324 ANGLE = 70.8939 DIHED = 313.9247 1-4 NB = 71.8486 1-4 EEL = 1314.0527 VDWAALS = -38.1118 EELEC = -2097.4554 EGB = -543.8928 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1753 Energy for replicate 3 = -32.8179 Energy for replicate 4 = -32.3631 Energy for replicate 5 = -31.8118 Energy for replicate 6 = -31.1683 Energy for replicate 7 = -30.4482 Energy for replicate 8 = -29.6792 Energy for replicate 9 = -28.9009 Energy for replicate 10 = -28.1620 Energy for replicate 11 = -27.5145 Energy for replicate 12 = -27.0078 Energy for replicate 13 = -26.6791 Energy for replicate 14 = -26.5472 Energy for replicate 15 = -26.6133 Energy for replicate 16 = -26.8643 Energy for replicate 17 = -27.2734 Energy for replicate 18 = -27.8006 Energy for replicate 19 = -28.3897 Energy for replicate 20 = -28.9585 Energy for replicate 21 = -29.4019 Energy for replicate 22 = -29.6216 Energy for replicate 23 = -29.5181 Energy for replicate 24 = -29.4866 Energy for replicate 25 = -29.8270 Energy for replicate 26 = -30.7451 Energy for replicate 27 = -31.5464 Energy for replicate 28 = -32.0005 Energy for replicate 29 = -32.2169 Energy for replicate 30 = -32.4029 Total Energy of replicates = -892.7077 NEB RMS = 0.160852 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 542.500 TEMP(K) = 0.00 PRESS = 0.0 Etot = -892.8171 EKtot = 0.0024 EPtot = -892.8195 BOND = 16.0306 ANGLE = 70.8544 DIHED = 313.8606 1-4 NB = 71.8595 1-4 EEL = 1314.0814 VDWAALS = -38.1347 EELEC = -2097.5545 EGB = -543.8168 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1739 Energy for replicate 3 = -32.8171 Energy for replicate 4 = -32.3633 Energy for replicate 5 = -31.8133 Energy for replicate 6 = -31.1711 Energy for replicate 7 = -30.4522 Energy for replicate 8 = -29.6839 Energy for replicate 9 = -28.9055 Energy for replicate 10 = -28.1656 Energy for replicate 11 = -27.5166 Energy for replicate 12 = -27.0083 Energy for replicate 13 = -26.6786 Energy for replicate 14 = -26.5470 Energy for replicate 15 = -26.6151 Energy for replicate 16 = -26.8696 Energy for replicate 17 = -27.2832 Energy for replicate 18 = -27.8147 Energy for replicate 19 = -28.4063 Energy for replicate 20 = -28.9742 Energy for replicate 21 = -29.4125 Energy for replicate 22 = -29.6235 Energy for replicate 23 = -29.5181 Energy for replicate 24 = -29.4878 Energy for replicate 25 = -29.8319 Energy for replicate 26 = -30.7505 Energy for replicate 27 = -31.5489 Energy for replicate 28 = -32.0012 Energy for replicate 29 = -32.2173 Energy for replicate 30 = -32.4029 Total Energy of replicates = -892.8195 NEB RMS = 0.160413 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 542.600 TEMP(K) = 0.00 PRESS = 0.0 Etot = -892.9251 EKtot = 0.0024 EPtot = -892.9275 BOND = 16.0288 ANGLE = 70.8166 DIHED = 313.7984 1-4 NB = 71.8698 1-4 EEL = 1314.1090 VDWAALS = -38.1564 EELEC = -2097.6532 EGB = -543.7405 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1725 Energy for replicate 3 = -32.8162 Energy for replicate 4 = -32.3634 Energy for replicate 5 = -31.8146 Energy for replicate 6 = -31.1738 Energy for replicate 7 = -30.4561 Energy for replicate 8 = -29.6884 Energy for replicate 9 = -28.9099 Energy for replicate 10 = -28.1690 Energy for replicate 11 = -27.5184 Energy for replicate 12 = -27.0085 Energy for replicate 13 = -26.6780 Energy for replicate 14 = -26.5468 Energy for replicate 15 = -26.6169 Energy for replicate 16 = -26.8750 Energy for replicate 17 = -27.2930 Energy for replicate 18 = -27.8287 Energy for replicate 19 = -28.4226 Energy for replicate 20 = -28.9892 Energy for replicate 21 = -29.4225 Energy for replicate 22 = -29.6250 Energy for replicate 23 = -29.5179 Energy for replicate 24 = -29.4890 Energy for replicate 25 = -29.8369 Energy for replicate 26 = -30.7559 Energy for replicate 27 = -31.5515 Energy for replicate 28 = -32.0019 Energy for replicate 29 = -32.2176 Energy for replicate 30 = -32.4029 Total Energy of replicates = -892.9275 NEB RMS = 0.160006 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 542.700 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.0293 EKtot = 0.0024 EPtot = -893.0317 BOND = 16.0271 ANGLE = 70.7805 DIHED = 313.7380 1-4 NB = 71.8797 1-4 EEL = 1314.1353 VDWAALS = -38.1769 EELEC = -2097.7514 EGB = -543.6639 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1711 Energy for replicate 3 = -32.8153 Energy for replicate 4 = -32.3634 Energy for replicate 5 = -31.8158 Energy for replicate 6 = -31.1763 Energy for replicate 7 = -30.4596 Energy for replicate 8 = -29.6926 Energy for replicate 9 = -28.9139 Energy for replicate 10 = -28.1721 Energy for replicate 11 = -27.5200 Energy for replicate 12 = -27.0087 Energy for replicate 13 = -26.6773 Energy for replicate 14 = -26.5466 Energy for replicate 15 = -26.6188 Energy for replicate 16 = -26.8805 Energy for replicate 17 = -27.3028 Energy for replicate 18 = -27.8425 Energy for replicate 19 = -28.4384 Energy for replicate 20 = -29.0038 Energy for replicate 21 = -29.4321 Energy for replicate 22 = -29.6261 Energy for replicate 23 = -29.5176 Energy for replicate 24 = -29.4902 Energy for replicate 25 = -29.8420 Energy for replicate 26 = -30.7613 Energy for replicate 27 = -31.5540 Energy for replicate 28 = -32.0026 Energy for replicate 29 = -32.2180 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.0317 NEB RMS = 0.159621 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 542.800 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.1297 EKtot = 0.0024 EPtot = -893.1321 BOND = 16.0255 ANGLE = 70.7462 DIHED = 313.6794 1-4 NB = 71.8890 1-4 EEL = 1314.1602 VDWAALS = -38.1964 EELEC = -2097.8489 EGB = -543.5871 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1697 Energy for replicate 3 = -32.8145 Energy for replicate 4 = -32.3634 Energy for replicate 5 = -31.8169 Energy for replicate 6 = -31.1786 Energy for replicate 7 = -30.4630 Energy for replicate 8 = -29.6965 Energy for replicate 9 = -28.9177 Energy for replicate 10 = -28.1749 Energy for replicate 11 = -27.5214 Energy for replicate 12 = -27.0086 Energy for replicate 13 = -26.6765 Energy for replicate 14 = -26.5464 Energy for replicate 15 = -26.6208 Energy for replicate 16 = -26.8859 Energy for replicate 17 = -27.3126 Energy for replicate 18 = -27.8561 Energy for replicate 19 = -28.4539 Energy for replicate 20 = -29.0179 Energy for replicate 21 = -29.4412 Energy for replicate 22 = -29.6267 Energy for replicate 23 = -29.5171 Energy for replicate 24 = -29.4914 Energy for replicate 25 = -29.8471 Energy for replicate 26 = -30.7667 Energy for replicate 27 = -31.5566 Energy for replicate 28 = -32.0033 Energy for replicate 29 = -32.2184 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.1321 NEB RMS = 0.159253 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 542.900 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.2264 EKtot = 0.0024 EPtot = -893.2288 BOND = 16.0239 ANGLE = 70.7136 DIHED = 313.6226 1-4 NB = 71.8977 1-4 EEL = 1314.1836 VDWAALS = -38.2147 EELEC = -2097.9456 EGB = -543.5101 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1683 Energy for replicate 3 = -32.8135 Energy for replicate 4 = -32.3634 Energy for replicate 5 = -31.8179 Energy for replicate 6 = -31.1808 Energy for replicate 7 = -30.4662 Energy for replicate 8 = -29.7002 Energy for replicate 9 = -28.9212 Energy for replicate 10 = -28.1775 Energy for replicate 11 = -27.5225 Energy for replicate 12 = -27.0084 Energy for replicate 13 = -26.6756 Energy for replicate 14 = -26.5462 Energy for replicate 15 = -26.6228 Energy for replicate 16 = -26.8915 Energy for replicate 17 = -27.3223 Energy for replicate 18 = -27.8695 Energy for replicate 19 = -28.4690 Energy for replicate 20 = -29.0314 Energy for replicate 21 = -29.4498 Energy for replicate 22 = -29.6270 Energy for replicate 23 = -29.5164 Energy for replicate 24 = -29.4926 Energy for replicate 25 = -29.8523 Energy for replicate 26 = -30.7722 Energy for replicate 27 = -31.5592 Energy for replicate 28 = -32.0040 Energy for replicate 29 = -32.2188 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.2288 NEB RMS = 0.158894 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 543.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.3194 EKtot = 0.0024 EPtot = -893.3218 BOND = 16.0224 ANGLE = 70.6828 DIHED = 313.5677 1-4 NB = 71.9058 1-4 EEL = 1314.2055 VDWAALS = -38.2319 EELEC = -2098.0413 EGB = -543.4329 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1669 Energy for replicate 3 = -32.8126 Energy for replicate 4 = -32.3633 Energy for replicate 5 = -31.8188 Energy for replicate 6 = -31.1828 Energy for replicate 7 = -30.4691 Energy for replicate 8 = -29.7036 Energy for replicate 9 = -28.9244 Energy for replicate 10 = -28.1797 Energy for replicate 11 = -27.5235 Energy for replicate 12 = -27.0080 Energy for replicate 13 = -26.6747 Energy for replicate 14 = -26.5460 Energy for replicate 15 = -26.6248 Energy for replicate 16 = -26.8971 Energy for replicate 17 = -27.3320 Energy for replicate 18 = -27.8828 Energy for replicate 19 = -28.4838 Energy for replicate 20 = -29.0444 Energy for replicate 21 = -29.4580 Energy for replicate 22 = -29.6269 Energy for replicate 23 = -29.5157 Energy for replicate 24 = -29.4937 Energy for replicate 25 = -29.8576 Energy for replicate 26 = -30.7777 Energy for replicate 27 = -31.5618 Energy for replicate 28 = -32.0047 Energy for replicate 29 = -32.2192 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.3218 NEB RMS = 0.158543 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 543.100 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.4087 EKtot = 0.0024 EPtot = -893.4111 BOND = 16.0209 ANGLE = 70.6538 DIHED = 313.5147 1-4 NB = 71.9133 1-4 EEL = 1314.2257 VDWAALS = -38.2480 EELEC = -2098.1359 EGB = -543.3557 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1655 Energy for replicate 3 = -32.8117 Energy for replicate 4 = -32.3631 Energy for replicate 5 = -31.8196 Energy for replicate 6 = -31.1846 Energy for replicate 7 = -30.4719 Energy for replicate 8 = -29.7068 Energy for replicate 9 = -28.9273 Energy for replicate 10 = -28.1818 Energy for replicate 11 = -27.5241 Energy for replicate 12 = -27.0075 Energy for replicate 13 = -26.6737 Energy for replicate 14 = -26.5458 Energy for replicate 15 = -26.6269 Energy for replicate 16 = -26.9027 Energy for replicate 17 = -27.3417 Energy for replicate 18 = -27.8958 Energy for replicate 19 = -28.4981 Energy for replicate 20 = -29.0569 Energy for replicate 21 = -29.4657 Energy for replicate 22 = -29.6264 Energy for replicate 23 = -29.5148 Energy for replicate 24 = -29.4949 Energy for replicate 25 = -29.8629 Energy for replicate 26 = -30.7832 Energy for replicate 27 = -31.5645 Energy for replicate 28 = -32.0054 Energy for replicate 29 = -32.2196 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.4111 NEB RMS = 0.158196 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 543.200 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.4943 EKtot = 0.0024 EPtot = -893.4967 BOND = 16.0196 ANGLE = 70.6267 DIHED = 313.4636 1-4 NB = 71.9202 1-4 EEL = 1314.2442 VDWAALS = -38.2630 EELEC = -2098.2293 EGB = -543.2786 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1641 Energy for replicate 3 = -32.8107 Energy for replicate 4 = -32.3629 Energy for replicate 5 = -31.8203 Energy for replicate 6 = -31.1863 Energy for replicate 7 = -30.4744 Energy for replicate 8 = -29.7098 Energy for replicate 9 = -28.9300 Energy for replicate 10 = -28.1835 Energy for replicate 11 = -27.5246 Energy for replicate 12 = -27.0068 Energy for replicate 13 = -26.6726 Energy for replicate 14 = -26.5457 Energy for replicate 15 = -26.6291 Energy for replicate 16 = -26.9084 Energy for replicate 17 = -27.3513 Energy for replicate 18 = -27.9085 Energy for replicate 19 = -28.5120 Energy for replicate 20 = -29.0688 Energy for replicate 21 = -29.4730 Energy for replicate 22 = -29.6256 Energy for replicate 23 = -29.5138 Energy for replicate 24 = -29.4961 Energy for replicate 25 = -29.8683 Energy for replicate 26 = -30.7888 Energy for replicate 27 = -31.5671 Energy for replicate 28 = -32.0061 Energy for replicate 29 = -32.2200 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.4967 NEB RMS = 0.157855 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 543.300 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.5762 EKtot = 0.0024 EPtot = -893.5786 BOND = 16.0182 ANGLE = 70.6013 DIHED = 313.4144 1-4 NB = 71.9264 1-4 EEL = 1314.2608 VDWAALS = -38.2770 EELEC = -2098.3213 EGB = -543.2016 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1627 Energy for replicate 3 = -32.8097 Energy for replicate 4 = -32.3626 Energy for replicate 5 = -31.8209 Energy for replicate 6 = -31.1879 Energy for replicate 7 = -30.4768 Energy for replicate 8 = -29.7125 Energy for replicate 9 = -28.9324 Energy for replicate 10 = -28.1850 Energy for replicate 11 = -27.5249 Energy for replicate 12 = -27.0060 Energy for replicate 13 = -26.6715 Energy for replicate 14 = -26.5455 Energy for replicate 15 = -26.6312 Energy for replicate 16 = -26.9140 Energy for replicate 17 = -27.3607 Energy for replicate 18 = -27.9211 Energy for replicate 19 = -28.5255 Energy for replicate 20 = -29.0802 Energy for replicate 21 = -29.4797 Energy for replicate 22 = -29.6244 Energy for replicate 23 = -29.5127 Energy for replicate 24 = -29.4974 Energy for replicate 25 = -29.8738 Energy for replicate 26 = -30.7944 Energy for replicate 27 = -31.5697 Energy for replicate 28 = -32.0068 Energy for replicate 29 = -32.2204 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.5786 NEB RMS = 0.157519 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 543.400 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.6546 EKtot = 0.0024 EPtot = -893.6570 BOND = 16.0170 ANGLE = 70.5778 DIHED = 313.3670 1-4 NB = 71.9320 1-4 EEL = 1314.2757 VDWAALS = -38.2899 EELEC = -2098.4118 EGB = -543.1247 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1613 Energy for replicate 3 = -32.8087 Energy for replicate 4 = -32.3622 Energy for replicate 5 = -31.8214 Energy for replicate 6 = -31.1893 Energy for replicate 7 = -30.4789 Energy for replicate 8 = -29.7149 Energy for replicate 9 = -28.9346 Energy for replicate 10 = -28.1863 Energy for replicate 11 = -27.5249 Energy for replicate 12 = -27.0050 Energy for replicate 13 = -26.6703 Energy for replicate 14 = -26.5453 Energy for replicate 15 = -26.6335 Energy for replicate 16 = -26.9197 Energy for replicate 17 = -27.3701 Energy for replicate 18 = -27.9333 Energy for replicate 19 = -28.5385 Energy for replicate 20 = -29.0911 Energy for replicate 21 = -29.4861 Energy for replicate 22 = -29.6230 Energy for replicate 23 = -29.5116 Energy for replicate 24 = -29.4986 Energy for replicate 25 = -29.8794 Energy for replicate 26 = -30.7999 Energy for replicate 27 = -31.5724 Energy for replicate 28 = -32.0075 Energy for replicate 29 = -32.2208 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.6570 NEB RMS = 0.157193 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 543.500 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.7293 EKtot = 0.0024 EPtot = -893.7317 BOND = 16.0158 ANGLE = 70.5562 DIHED = 313.3216 1-4 NB = 71.9369 1-4 EEL = 1314.2886 VDWAALS = -38.3018 EELEC = -2098.5008 EGB = -543.0482 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1599 Energy for replicate 3 = -32.8076 Energy for replicate 4 = -32.3618 Energy for replicate 5 = -31.8218 Energy for replicate 6 = -31.1906 Energy for replicate 7 = -30.4809 Energy for replicate 8 = -29.7172 Energy for replicate 9 = -28.9365 Energy for replicate 10 = -28.1873 Energy for replicate 11 = -27.5248 Energy for replicate 12 = -27.0039 Energy for replicate 13 = -26.6691 Energy for replicate 14 = -26.5452 Energy for replicate 15 = -26.6357 Energy for replicate 16 = -26.9254 Energy for replicate 17 = -27.3794 Energy for replicate 18 = -27.9453 Energy for replicate 19 = -28.5511 Energy for replicate 20 = -29.1014 Energy for replicate 21 = -29.4920 Energy for replicate 22 = -29.6213 Energy for replicate 23 = -29.5104 Energy for replicate 24 = -29.4999 Energy for replicate 25 = -29.8850 Energy for replicate 26 = -30.8055 Energy for replicate 27 = -31.5750 Energy for replicate 28 = -32.0082 Energy for replicate 29 = -32.2211 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.7317 NEB RMS = 0.156879 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 543.600 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.8004 EKtot = 0.0024 EPtot = -893.8028 BOND = 16.0147 ANGLE = 70.5363 DIHED = 313.2781 1-4 NB = 71.9412 1-4 EEL = 1314.2997 VDWAALS = -38.3126 EELEC = -2098.5883 EGB = -542.9719 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1585 Energy for replicate 3 = -32.8066 Energy for replicate 4 = -32.3614 Energy for replicate 5 = -31.8221 Energy for replicate 6 = -31.1917 Energy for replicate 7 = -30.4827 Energy for replicate 8 = -29.7192 Energy for replicate 9 = -28.9382 Energy for replicate 10 = -28.1881 Energy for replicate 11 = -27.5245 Energy for replicate 12 = -27.0027 Energy for replicate 13 = -26.6678 Energy for replicate 14 = -26.5450 Energy for replicate 15 = -26.6380 Energy for replicate 16 = -26.9310 Energy for replicate 17 = -27.3886 Energy for replicate 18 = -27.9570 Energy for replicate 19 = -28.5632 Energy for replicate 20 = -29.1112 Energy for replicate 21 = -29.4976 Energy for replicate 22 = -29.6192 Energy for replicate 23 = -29.5092 Energy for replicate 24 = -29.5011 Energy for replicate 25 = -29.8907 Energy for replicate 26 = -30.8111 Energy for replicate 27 = -31.5777 Energy for replicate 28 = -32.0089 Energy for replicate 29 = -32.2216 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.8028 NEB RMS = 0.156583 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 543.700 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.8680 EKtot = 0.0024 EPtot = -893.8704 BOND = 16.0137 ANGLE = 70.5183 DIHED = 313.2365 1-4 NB = 71.9447 1-4 EEL = 1314.3088 VDWAALS = -38.3224 EELEC = -2098.6742 EGB = -542.8959 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1571 Energy for replicate 3 = -32.8055 Energy for replicate 4 = -32.3609 Energy for replicate 5 = -31.8223 Energy for replicate 6 = -31.1927 Energy for replicate 7 = -30.4843 Energy for replicate 8 = -29.7210 Energy for replicate 9 = -28.9396 Energy for replicate 10 = -28.1887 Energy for replicate 11 = -27.5240 Energy for replicate 12 = -27.0014 Energy for replicate 13 = -26.6664 Energy for replicate 14 = -26.5449 Energy for replicate 15 = -26.6404 Energy for replicate 16 = -26.9367 Energy for replicate 17 = -27.3976 Energy for replicate 18 = -27.9684 Energy for replicate 19 = -28.5749 Energy for replicate 20 = -29.1204 Energy for replicate 21 = -29.5027 Energy for replicate 22 = -29.6170 Energy for replicate 23 = -29.5079 Energy for replicate 24 = -29.5025 Energy for replicate 25 = -29.8964 Energy for replicate 26 = -30.8168 Energy for replicate 27 = -31.5804 Energy for replicate 28 = -32.0096 Energy for replicate 29 = -32.2220 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.8704 NEB RMS = 0.156311 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 543.800 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.9322 EKtot = 0.0024 EPtot = -893.9346 BOND = 16.0127 ANGLE = 70.5020 DIHED = 313.1968 1-4 NB = 71.9476 1-4 EEL = 1314.3161 VDWAALS = -38.3311 EELEC = -2098.7586 EGB = -542.8201 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1557 Energy for replicate 3 = -32.8044 Energy for replicate 4 = -32.3603 Energy for replicate 5 = -31.8224 Energy for replicate 6 = -31.1935 Energy for replicate 7 = -30.4857 Energy for replicate 8 = -29.7225 Energy for replicate 9 = -28.9408 Energy for replicate 10 = -28.1891 Energy for replicate 11 = -27.5233 Energy for replicate 12 = -26.9999 Energy for replicate 13 = -26.6651 Energy for replicate 14 = -26.5448 Energy for replicate 15 = -26.6427 Energy for replicate 16 = -26.9423 Energy for replicate 17 = -27.4065 Energy for replicate 18 = -27.9795 Energy for replicate 19 = -28.5861 Energy for replicate 20 = -29.1291 Energy for replicate 21 = -29.5074 Energy for replicate 22 = -29.6144 Energy for replicate 23 = -29.5066 Energy for replicate 24 = -29.5038 Energy for replicate 25 = -29.9023 Energy for replicate 26 = -30.8224 Energy for replicate 27 = -31.5831 Energy for replicate 28 = -32.0104 Energy for replicate 29 = -32.2224 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.9346 NEB RMS = 0.156072 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 543.900 TEMP(K) = 0.00 PRESS = 0.0 Etot = -893.9929 EKtot = 0.0024 EPtot = -893.9953 BOND = 16.0118 ANGLE = 70.4875 DIHED = 313.1591 1-4 NB = 71.9499 1-4 EEL = 1314.3214 VDWAALS = -38.3389 EELEC = -2098.8416 EGB = -542.7446 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1543 Energy for replicate 3 = -32.8033 Energy for replicate 4 = -32.3597 Energy for replicate 5 = -31.8224 Energy for replicate 6 = -31.1942 Energy for replicate 7 = -30.4869 Energy for replicate 8 = -29.7239 Energy for replicate 9 = -28.9418 Energy for replicate 10 = -28.1892 Energy for replicate 11 = -27.5224 Energy for replicate 12 = -26.9984 Energy for replicate 13 = -26.6637 Energy for replicate 14 = -26.5447 Energy for replicate 15 = -26.6451 Energy for replicate 16 = -26.9478 Energy for replicate 17 = -27.4152 Energy for replicate 18 = -27.9903 Energy for replicate 19 = -28.5968 Energy for replicate 20 = -29.1373 Energy for replicate 21 = -29.5117 Energy for replicate 22 = -29.6116 Energy for replicate 23 = -29.5052 Energy for replicate 24 = -29.5052 Energy for replicate 25 = -29.9082 Energy for replicate 26 = -30.8281 Energy for replicate 27 = -31.5857 Energy for replicate 28 = -32.0111 Energy for replicate 29 = -32.2228 Energy for replicate 30 = -32.4029 Total Energy of replicates = -893.9953 NEB RMS = 0.155874 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 544.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.0502 EKtot = 0.0024 EPtot = -894.0526 BOND = 16.0110 ANGLE = 70.4748 DIHED = 313.1236 1-4 NB = 71.9514 1-4 EEL = 1314.3249 VDWAALS = -38.3455 EELEC = -2098.9237 EGB = -542.6691 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1529 Energy for replicate 3 = -32.8021 Energy for replicate 4 = -32.3590 Energy for replicate 5 = -31.8224 Energy for replicate 6 = -31.1948 Energy for replicate 7 = -30.4879 Energy for replicate 8 = -29.7250 Energy for replicate 9 = -28.9426 Energy for replicate 10 = -28.1892 Energy for replicate 11 = -27.5214 Energy for replicate 12 = -26.9967 Energy for replicate 13 = -26.6622 Energy for replicate 14 = -26.5446 Energy for replicate 15 = -26.6475 Energy for replicate 16 = -26.9534 Energy for replicate 17 = -27.4238 Energy for replicate 18 = -28.0007 Energy for replicate 19 = -28.6070 Energy for replicate 20 = -29.1449 Energy for replicate 21 = -29.5157 Energy for replicate 22 = -29.6087 Energy for replicate 23 = -29.5040 Energy for replicate 24 = -29.5065 Energy for replicate 25 = -29.9142 Energy for replicate 26 = -30.8338 Energy for replicate 27 = -31.5884 Energy for replicate 28 = -32.0118 Energy for replicate 29 = -32.2232 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.0526 NEB RMS = 0.155714 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 544.100 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.1043 EKtot = 0.0024 EPtot = -894.1067 BOND = 16.0103 ANGLE = 70.4639 DIHED = 313.0900 1-4 NB = 71.9521 1-4 EEL = 1314.3265 VDWAALS = -38.3511 EELEC = -2099.0046 EGB = -542.5938 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1515 Energy for replicate 3 = -32.8009 Energy for replicate 4 = -32.3583 Energy for replicate 5 = -31.8222 Energy for replicate 6 = -31.1952 Energy for replicate 7 = -30.4888 Energy for replicate 8 = -29.7260 Energy for replicate 9 = -28.9431 Energy for replicate 10 = -28.1889 Energy for replicate 11 = -27.5202 Energy for replicate 12 = -26.9950 Energy for replicate 13 = -26.6608 Energy for replicate 14 = -26.5446 Energy for replicate 15 = -26.6499 Energy for replicate 16 = -26.9589 Energy for replicate 17 = -27.4321 Energy for replicate 18 = -28.0108 Energy for replicate 19 = -28.6167 Energy for replicate 20 = -29.1521 Energy for replicate 21 = -29.5193 Energy for replicate 22 = -29.6055 Energy for replicate 23 = -29.5028 Energy for replicate 24 = -29.5079 Energy for replicate 25 = -29.9202 Energy for replicate 26 = -30.8395 Energy for replicate 27 = -31.5911 Energy for replicate 28 = -32.0125 Energy for replicate 29 = -32.2236 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.1067 NEB RMS = 0.155621 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 544.200 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.1550 EKtot = 0.0024 EPtot = -894.1574 BOND = 16.0096 ANGLE = 70.4547 DIHED = 313.0584 1-4 NB = 71.9522 1-4 EEL = 1314.3262 VDWAALS = -38.3555 EELEC = -2099.0849 EGB = -542.5181 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1500 Energy for replicate 3 = -32.7997 Energy for replicate 4 = -32.3575 Energy for replicate 5 = -31.8220 Energy for replicate 6 = -31.1956 Energy for replicate 7 = -30.4895 Energy for replicate 8 = -29.7267 Energy for replicate 9 = -28.9434 Energy for replicate 10 = -28.1885 Energy for replicate 11 = -27.5189 Energy for replicate 12 = -26.9932 Energy for replicate 13 = -26.6593 Energy for replicate 14 = -26.5445 Energy for replicate 15 = -26.6523 Energy for replicate 16 = -26.9643 Energy for replicate 17 = -27.4403 Energy for replicate 18 = -28.0206 Energy for replicate 19 = -28.6260 Energy for replicate 20 = -29.1587 Energy for replicate 21 = -29.5226 Energy for replicate 22 = -29.6020 Energy for replicate 23 = -29.5015 Energy for replicate 24 = -29.5094 Energy for replicate 25 = -29.9264 Energy for replicate 26 = -30.8452 Energy for replicate 27 = -31.5938 Energy for replicate 28 = -32.0132 Energy for replicate 29 = -32.2240 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.1574 NEB RMS = 0.155670 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 544.300 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.2023 EKtot = 0.0024 EPtot = -894.2048 BOND = 16.0088 ANGLE = 70.4475 DIHED = 313.0292 1-4 NB = 71.9516 1-4 EEL = 1314.3241 VDWAALS = -38.3587 EELEC = -2099.1660 EGB = -542.4411 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1486 Energy for replicate 3 = -32.7985 Energy for replicate 4 = -32.3567 Energy for replicate 5 = -31.8217 Energy for replicate 6 = -31.1958 Energy for replicate 7 = -30.4901 Energy for replicate 8 = -29.7273 Energy for replicate 9 = -28.9436 Energy for replicate 10 = -28.1879 Energy for replicate 11 = -27.5175 Energy for replicate 12 = -26.9913 Energy for replicate 13 = -26.6578 Energy for replicate 14 = -26.5445 Energy for replicate 15 = -26.6547 Energy for replicate 16 = -26.9696 Energy for replicate 17 = -27.4483 Energy for replicate 18 = -28.0300 Energy for replicate 19 = -28.6347 Energy for replicate 20 = -29.1648 Energy for replicate 21 = -29.5255 Energy for replicate 22 = -29.5981 Energy for replicate 23 = -29.5000 Energy for replicate 24 = -29.5109 Energy for replicate 25 = -29.9327 Energy for replicate 26 = -30.8510 Energy for replicate 27 = -31.5965 Energy for replicate 28 = -32.0139 Energy for replicate 29 = -32.2244 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.2048 NEB RMS = 0.155933 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 544.400 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.2460 EKtot = 0.0025 EPtot = -894.2485 BOND = 16.0080 ANGLE = 70.4421 DIHED = 313.0026 1-4 NB = 71.9501 1-4 EEL = 1314.3202 VDWAALS = -38.3606 EELEC = -2099.2494 EGB = -542.3616 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1472 Energy for replicate 3 = -32.7973 Energy for replicate 4 = -32.3559 Energy for replicate 5 = -31.8213 Energy for replicate 6 = -31.1959 Energy for replicate 7 = -30.4905 Energy for replicate 8 = -29.7277 Energy for replicate 9 = -28.9436 Energy for replicate 10 = -28.1871 Energy for replicate 11 = -27.5159 Energy for replicate 12 = -26.9894 Energy for replicate 13 = -26.6563 Energy for replicate 14 = -26.5445 Energy for replicate 15 = -26.6572 Energy for replicate 16 = -26.9749 Energy for replicate 17 = -27.4561 Energy for replicate 18 = -28.0390 Energy for replicate 19 = -28.6431 Energy for replicate 20 = -29.1705 Energy for replicate 21 = -29.5281 Energy for replicate 22 = -29.5935 Energy for replicate 23 = -29.4984 Energy for replicate 24 = -29.5125 Energy for replicate 25 = -29.9391 Energy for replicate 26 = -30.8568 Energy for replicate 27 = -31.5993 Energy for replicate 28 = -32.0147 Energy for replicate 29 = -32.2248 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.2485 NEB RMS = 0.156527 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 544.500 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.2859 EKtot = 0.0026 EPtot = -894.2885 BOND = 16.0071 ANGLE = 70.4390 DIHED = 312.9793 1-4 NB = 71.9477 1-4 EEL = 1314.3146 VDWAALS = -38.3611 EELEC = -2099.3375 EGB = -542.2777 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1457 Energy for replicate 3 = -32.7960 Energy for replicate 4 = -32.3549 Energy for replicate 5 = -31.8208 Energy for replicate 6 = -31.1959 Energy for replicate 7 = -30.4908 Energy for replicate 8 = -29.7280 Energy for replicate 9 = -28.9434 Energy for replicate 10 = -28.1862 Energy for replicate 11 = -27.5142 Energy for replicate 12 = -26.9873 Energy for replicate 13 = -26.6548 Energy for replicate 14 = -26.5445 Energy for replicate 15 = -26.6596 Energy for replicate 16 = -26.9802 Energy for replicate 17 = -27.4638 Energy for replicate 18 = -28.0478 Energy for replicate 19 = -28.6510 Energy for replicate 20 = -29.1757 Energy for replicate 21 = -29.5304 Energy for replicate 22 = -29.5878 Energy for replicate 23 = -29.4964 Energy for replicate 24 = -29.5142 Energy for replicate 25 = -29.9457 Energy for replicate 26 = -30.8627 Energy for replicate 27 = -31.6020 Energy for replicate 28 = -32.0154 Energy for replicate 29 = -32.2252 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.2885 NEB RMS = 0.157739 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 544.600 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.3211 EKtot = 0.0029 EPtot = -894.3240 BOND = 16.0057 ANGLE = 70.4389 DIHED = 312.9608 1-4 NB = 71.9439 1-4 EEL = 1314.3069 VDWAALS = -38.3595 EELEC = -2099.4362 EGB = -542.1845 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1443 Energy for replicate 3 = -32.7947 Energy for replicate 4 = -32.3540 Energy for replicate 5 = -31.8203 Energy for replicate 6 = -31.1958 Energy for replicate 7 = -30.4910 Energy for replicate 8 = -29.7281 Energy for replicate 9 = -28.9431 Energy for replicate 10 = -28.1851 Energy for replicate 11 = -27.5124 Energy for replicate 12 = -26.9853 Energy for replicate 13 = -26.6533 Energy for replicate 14 = -26.5446 Energy for replicate 15 = -26.6621 Energy for replicate 16 = -26.9854 Energy for replicate 17 = -27.4713 Energy for replicate 18 = -28.0563 Energy for replicate 19 = -28.6584 Energy for replicate 20 = -29.1804 Energy for replicate 21 = -29.5322 Energy for replicate 22 = -29.5800 Energy for replicate 23 = -29.4940 Energy for replicate 24 = -29.5159 Energy for replicate 25 = -29.9525 Energy for replicate 26 = -30.8687 Energy for replicate 27 = -31.6049 Energy for replicate 28 = -32.0161 Energy for replicate 29 = -32.2257 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.3240 NEB RMS = 0.160599 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 544.700 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.3477 EKtot = 0.0045 EPtot = -894.3522 BOND = 16.0025 ANGLE = 70.4449 DIHED = 312.9533 1-4 NB = 71.9377 1-4 EEL = 1314.2961 VDWAALS = -38.3547 EELEC = -2099.5703 EGB = -542.0618 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1428 Energy for replicate 3 = -32.7934 Energy for replicate 4 = -32.3531 Energy for replicate 5 = -31.8198 Energy for replicate 6 = -31.1958 Energy for replicate 7 = -30.4913 Energy for replicate 8 = -29.7284 Energy for replicate 9 = -28.9429 Energy for replicate 10 = -28.1841 Energy for replicate 11 = -27.5107 Energy for replicate 12 = -26.9831 Energy for replicate 13 = -26.6517 Energy for replicate 14 = -26.5446 Energy for replicate 15 = -26.6647 Energy for replicate 16 = -26.9908 Energy for replicate 17 = -27.4790 Energy for replicate 18 = -28.0648 Energy for replicate 19 = -28.6658 Energy for replicate 20 = -29.1846 Energy for replicate 21 = -29.5334 Energy for replicate 22 = -29.5653 Energy for replicate 23 = -29.4902 Energy for replicate 24 = -29.5179 Energy for replicate 25 = -29.9598 Energy for replicate 26 = -30.8751 Energy for replicate 27 = -31.6078 Energy for replicate 28 = -32.0169 Energy for replicate 29 = -32.2261 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.3522 NEB RMS = 0.174843 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 544.800 TEMP(K) = 0.01 PRESS = 0.0 Etot = -894.3289 EKtot = 0.0140 EPtot = -894.3428 BOND = 15.9898 ANGLE = 70.4718 DIHED = 313.0401 1-4 NB = 71.9141 1-4 EEL = 1314.2843 VDWAALS = -38.3343 EELEC = -2100.0556 EGB = -541.6531 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1411 Energy for replicate 3 = -32.7922 Energy for replicate 4 = -32.3525 Energy for replicate 5 = -31.8201 Energy for replicate 6 = -31.1969 Energy for replicate 7 = -30.4931 Energy for replicate 8 = -29.7303 Energy for replicate 9 = -28.9443 Energy for replicate 10 = -28.1843 Energy for replicate 11 = -27.5094 Energy for replicate 12 = -26.9810 Energy for replicate 13 = -26.6499 Energy for replicate 14 = -26.5448 Energy for replicate 15 = -26.6680 Energy for replicate 16 = -26.9979 Energy for replicate 17 = -27.4891 Energy for replicate 18 = -28.0760 Energy for replicate 19 = -28.6761 Energy for replicate 20 = -29.1961 Energy for replicate 21 = -29.5506 Energy for replicate 22 = -29.4739 Energy for replicate 23 = -29.4770 Energy for replicate 24 = -29.5203 Energy for replicate 25 = -29.9699 Energy for replicate 26 = -30.8835 Energy for replicate 27 = -31.6116 Energy for replicate 28 = -32.0179 Energy for replicate 29 = -32.2267 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.3428 NEB RMS = 0.278338 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 544.900 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.4130 EKtot = 0.0080 EPtot = -894.4210 BOND = 15.9931 ANGLE = 70.4306 DIHED = 313.0395 1-4 NB = 71.8945 1-4 EEL = 1314.3196 VDWAALS = -38.3103 EELEC = -2100.4304 EGB = -541.3577 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1394 Energy for replicate 3 = -32.7907 Energy for replicate 4 = -32.3514 Energy for replicate 5 = -31.8195 Energy for replicate 6 = -31.1968 Energy for replicate 7 = -30.4932 Energy for replicate 8 = -29.7303 Energy for replicate 9 = -28.9437 Energy for replicate 10 = -28.1829 Energy for replicate 11 = -27.5072 Energy for replicate 12 = -26.9786 Energy for replicate 13 = -26.6482 Energy for replicate 14 = -26.5448 Energy for replicate 15 = -26.6708 Energy for replicate 16 = -27.0037 Energy for replicate 17 = -27.4976 Energy for replicate 18 = -28.0877 Energy for replicate 19 = -28.6941 Energy for replicate 20 = -29.2232 Energy for replicate 21 = -29.5731 Energy for replicate 22 = -29.4719 Energy for replicate 23 = -29.4536 Energy for replicate 24 = -29.5193 Energy for replicate 25 = -29.9791 Energy for replicate 26 = -30.8911 Energy for replicate 27 = -31.6150 Energy for replicate 28 = -32.0187 Energy for replicate 29 = -32.2272 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.4210 NEB RMS = 0.252133 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 545.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.5020 EKtot = 0.0048 EPtot = -894.5067 BOND = 15.9915 ANGLE = 70.3971 DIHED = 313.0074 1-4 NB = 71.8773 1-4 EEL = 1314.3331 VDWAALS = -38.2912 EELEC = -2100.6531 EGB = -541.1689 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1379 Energy for replicate 3 = -32.7892 Energy for replicate 4 = -32.3502 Energy for replicate 5 = -31.8186 Energy for replicate 6 = -31.1961 Energy for replicate 7 = -30.4926 Energy for replicate 8 = -29.7295 Energy for replicate 9 = -28.9424 Energy for replicate 10 = -28.1810 Energy for replicate 11 = -27.5048 Energy for replicate 12 = -26.9761 Energy for replicate 13 = -26.6466 Energy for replicate 14 = -26.5449 Energy for replicate 15 = -26.6733 Energy for replicate 16 = -27.0089 Energy for replicate 17 = -27.5062 Energy for replicate 18 = -28.1012 Energy for replicate 19 = -28.7140 Energy for replicate 20 = -29.2450 Energy for replicate 21 = -29.5849 Energy for replicate 22 = -29.4879 Energy for replicate 23 = -29.4375 Energy for replicate 24 = -29.5192 Energy for replicate 25 = -29.9874 Energy for replicate 26 = -30.8980 Energy for replicate 27 = -31.6181 Energy for replicate 28 = -32.0195 Energy for replicate 29 = -32.2277 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.5067 NEB RMS = 0.220617 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 545.100 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.5887 EKtot = 0.0035 EPtot = -894.5922 BOND = 15.9914 ANGLE = 70.3666 DIHED = 312.9479 1-4 NB = 71.8632 1-4 EEL = 1314.3266 VDWAALS = -38.2765 EELEC = -2100.7481 EGB = -541.0631 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1364 Energy for replicate 3 = -32.7877 Energy for replicate 4 = -32.3488 Energy for replicate 5 = -31.8174 Energy for replicate 6 = -31.1951 Energy for replicate 7 = -30.4916 Energy for replicate 8 = -29.7283 Energy for replicate 9 = -28.9408 Energy for replicate 10 = -28.1788 Energy for replicate 11 = -27.5023 Energy for replicate 12 = -26.9738 Energy for replicate 13 = -26.6451 Energy for replicate 14 = -26.5451 Energy for replicate 15 = -26.6757 Energy for replicate 16 = -27.0142 Energy for replicate 17 = -27.5153 Energy for replicate 18 = -28.1151 Energy for replicate 19 = -28.7317 Energy for replicate 20 = -29.2609 Energy for replicate 21 = -29.5911 Energy for replicate 22 = -29.4978 Energy for replicate 23 = -29.4383 Energy for replicate 24 = -29.5236 Energy for replicate 25 = -29.9950 Energy for replicate 26 = -30.9045 Energy for replicate 27 = -31.6211 Energy for replicate 28 = -32.0203 Energy for replicate 29 = -32.2281 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.5922 NEB RMS = 0.197538 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 545.200 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.6695 EKtot = 0.0030 EPtot = -894.6725 BOND = 15.9916 ANGLE = 70.3401 DIHED = 312.8826 1-4 NB = 71.8540 1-4 EEL = 1314.3087 VDWAALS = -38.2670 EELEC = -2100.7898 EGB = -540.9928 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1349 Energy for replicate 3 = -32.7862 Energy for replicate 4 = -32.3474 Energy for replicate 5 = -31.8162 Energy for replicate 6 = -31.1941 Energy for replicate 7 = -30.4906 Energy for replicate 8 = -29.7270 Energy for replicate 9 = -28.9391 Energy for replicate 10 = -28.1766 Energy for replicate 11 = -27.4997 Energy for replicate 12 = -26.9714 Energy for replicate 13 = -26.6436 Energy for replicate 14 = -26.5452 Energy for replicate 15 = -26.6782 Energy for replicate 16 = -27.0199 Energy for replicate 17 = -27.5249 Energy for replicate 18 = -28.1288 Energy for replicate 19 = -28.7475 Energy for replicate 20 = -29.2733 Energy for replicate 21 = -29.5958 Energy for replicate 22 = -29.5031 Energy for replicate 23 = -29.4435 Energy for replicate 24 = -29.5304 Energy for replicate 25 = -30.0024 Energy for replicate 26 = -30.9108 Energy for replicate 27 = -31.6241 Energy for replicate 28 = -32.0211 Energy for replicate 29 = -32.2286 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.6725 NEB RMS = 0.182029 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 545.300 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.7446 EKtot = 0.0027 EPtot = -894.7473 BOND = 15.9920 ANGLE = 70.3177 DIHED = 312.8207 1-4 NB = 71.8493 1-4 EEL = 1314.2869 VDWAALS = -38.2626 EELEC = -2100.8157 EGB = -540.9355 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1334 Energy for replicate 3 = -32.7847 Energy for replicate 4 = -32.3460 Energy for replicate 5 = -31.8149 Energy for replicate 6 = -31.1929 Energy for replicate 7 = -30.4894 Energy for replicate 8 = -29.7256 Energy for replicate 9 = -28.9373 Energy for replicate 10 = -28.1743 Energy for replicate 11 = -27.4971 Energy for replicate 12 = -26.9690 Energy for replicate 13 = -26.6420 Energy for replicate 14 = -26.5453 Energy for replicate 15 = -26.6808 Energy for replicate 16 = -27.0258 Energy for replicate 17 = -27.5347 Energy for replicate 18 = -28.1423 Energy for replicate 19 = -28.7621 Energy for replicate 20 = -29.2842 Energy for replicate 21 = -29.6002 Energy for replicate 22 = -29.5064 Energy for replicate 23 = -29.4482 Energy for replicate 24 = -29.5374 Energy for replicate 25 = -30.0098 Energy for replicate 26 = -30.9171 Energy for replicate 27 = -31.6271 Energy for replicate 28 = -32.0218 Energy for replicate 29 = -32.2290 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.7473 NEB RMS = 0.172333 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 545.400 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.8153 EKtot = 0.0026 EPtot = -894.8178 BOND = 15.9923 ANGLE = 70.2988 DIHED = 312.7640 1-4 NB = 71.8477 1-4 EEL = 1314.2653 VDWAALS = -38.2625 EELEC = -2100.8409 EGB = -540.8825 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1319 Energy for replicate 3 = -32.7832 Energy for replicate 4 = -32.3446 Energy for replicate 5 = -31.8136 Energy for replicate 6 = -31.1917 Energy for replicate 7 = -30.4881 Energy for replicate 8 = -29.7241 Energy for replicate 9 = -28.9354 Energy for replicate 10 = -28.1720 Energy for replicate 11 = -27.4945 Energy for replicate 12 = -26.9665 Energy for replicate 13 = -26.6405 Energy for replicate 14 = -26.5455 Energy for replicate 15 = -26.6836 Energy for replicate 16 = -27.0320 Energy for replicate 17 = -27.5447 Energy for replicate 18 = -28.1554 Energy for replicate 19 = -28.7758 Energy for replicate 20 = -29.2943 Energy for replicate 21 = -29.6044 Energy for replicate 22 = -29.5088 Energy for replicate 23 = -29.4519 Energy for replicate 24 = -29.5439 Energy for replicate 25 = -30.0176 Energy for replicate 26 = -30.9235 Energy for replicate 27 = -31.6301 Energy for replicate 28 = -32.0226 Energy for replicate 29 = -32.2295 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.8178 NEB RMS = 0.166532 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 545.500 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.8828 EKtot = 0.0025 EPtot = -894.8852 BOND = 15.9926 ANGLE = 70.2829 DIHED = 312.7117 1-4 NB = 71.8480 1-4 EEL = 1314.2461 VDWAALS = -38.2655 EELEC = -2100.8709 EGB = -540.8302 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1305 Energy for replicate 3 = -32.7817 Energy for replicate 4 = -32.3431 Energy for replicate 5 = -31.8122 Energy for replicate 6 = -31.1904 Energy for replicate 7 = -30.4868 Energy for replicate 8 = -29.7225 Energy for replicate 9 = -28.9334 Energy for replicate 10 = -28.1695 Energy for replicate 11 = -27.4917 Energy for replicate 12 = -26.9640 Energy for replicate 13 = -26.6389 Energy for replicate 14 = -26.5457 Energy for replicate 15 = -26.6865 Energy for replicate 16 = -27.0383 Energy for replicate 17 = -27.5548 Energy for replicate 18 = -28.1683 Energy for replicate 19 = -28.7889 Energy for replicate 20 = -29.3039 Energy for replicate 21 = -29.6085 Energy for replicate 22 = -29.5109 Energy for replicate 23 = -29.4547 Energy for replicate 24 = -29.5496 Energy for replicate 25 = -30.0257 Energy for replicate 26 = -30.9301 Energy for replicate 27 = -31.6331 Energy for replicate 28 = -32.0234 Energy for replicate 29 = -32.2300 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.8852 NEB RMS = 0.163101 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 545.600 TEMP(K) = 0.00 PRESS = 0.0 Etot = -894.9478 EKtot = 0.0025 EPtot = -894.9502 BOND = 15.9931 ANGLE = 70.2693 DIHED = 312.6628 1-4 NB = 71.8495 1-4 EEL = 1314.2299 VDWAALS = -38.2705 EELEC = -2100.9066 EGB = -540.7777 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1290 Energy for replicate 3 = -32.7802 Energy for replicate 4 = -32.3417 Energy for replicate 5 = -31.8108 Energy for replicate 6 = -31.1890 Energy for replicate 7 = -30.4853 Energy for replicate 8 = -29.7208 Energy for replicate 9 = -28.9312 Energy for replicate 10 = -28.1669 Energy for replicate 11 = -27.4889 Energy for replicate 12 = -26.9614 Energy for replicate 13 = -26.6373 Energy for replicate 14 = -26.5460 Energy for replicate 15 = -26.6895 Energy for replicate 16 = -27.0448 Energy for replicate 17 = -27.5649 Energy for replicate 18 = -28.1810 Energy for replicate 19 = -28.8015 Energy for replicate 20 = -29.3131 Energy for replicate 21 = -29.6123 Energy for replicate 22 = -29.5128 Energy for replicate 23 = -29.4570 Energy for replicate 24 = -29.5549 Energy for replicate 25 = -30.0341 Energy for replicate 26 = -30.9367 Energy for replicate 27 = -31.6362 Energy for replicate 28 = -32.0242 Energy for replicate 29 = -32.2304 Energy for replicate 30 = -32.4029 Total Energy of replicates = -894.9502 NEB RMS = 0.161046 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 545.700 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.0107 EKtot = 0.0024 EPtot = -895.0131 BOND = 15.9936 ANGLE = 70.2575 DIHED = 312.6164 1-4 NB = 71.8515 1-4 EEL = 1314.2168 VDWAALS = -38.2766 EELEC = -2100.9475 EGB = -540.7247 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1276 Energy for replicate 3 = -32.7787 Energy for replicate 4 = -32.3401 Energy for replicate 5 = -31.8094 Energy for replicate 6 = -31.1876 Energy for replicate 7 = -30.4838 Energy for replicate 8 = -29.7190 Energy for replicate 9 = -28.9290 Energy for replicate 10 = -28.1642 Energy for replicate 11 = -27.4860 Energy for replicate 12 = -26.9587 Energy for replicate 13 = -26.6356 Energy for replicate 14 = -26.5462 Energy for replicate 15 = -26.6926 Energy for replicate 16 = -27.0514 Energy for replicate 17 = -27.5750 Energy for replicate 18 = -28.1935 Energy for replicate 19 = -28.8138 Energy for replicate 20 = -29.3219 Energy for replicate 21 = -29.6160 Energy for replicate 22 = -29.5146 Energy for replicate 23 = -29.4590 Energy for replicate 24 = -29.5598 Energy for replicate 25 = -30.0427 Energy for replicate 26 = -30.9436 Energy for replicate 27 = -31.6393 Energy for replicate 28 = -32.0250 Energy for replicate 29 = -32.2309 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.0131 NEB RMS = 0.159785 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 545.800 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.0716 EKtot = 0.0024 EPtot = -895.0740 BOND = 15.9942 ANGLE = 70.2470 DIHED = 312.5719 1-4 NB = 71.8537 1-4 EEL = 1314.2064 VDWAALS = -38.2832 EELEC = -2100.9926 EGB = -540.6713 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1261 Energy for replicate 3 = -32.7772 Energy for replicate 4 = -32.3386 Energy for replicate 5 = -31.8079 Energy for replicate 6 = -31.1860 Energy for replicate 7 = -30.4822 Energy for replicate 8 = -29.7171 Energy for replicate 9 = -28.9267 Energy for replicate 10 = -28.1614 Energy for replicate 11 = -27.4829 Energy for replicate 12 = -26.9559 Energy for replicate 13 = -26.6339 Energy for replicate 14 = -26.5465 Energy for replicate 15 = -26.6958 Energy for replicate 16 = -27.0581 Energy for replicate 17 = -27.5851 Energy for replicate 18 = -28.2057 Energy for replicate 19 = -28.8256 Energy for replicate 20 = -29.3303 Energy for replicate 21 = -29.6195 Energy for replicate 22 = -29.5163 Energy for replicate 23 = -29.4609 Energy for replicate 24 = -29.5644 Energy for replicate 25 = -30.0516 Energy for replicate 26 = -30.9506 Energy for replicate 27 = -31.6425 Energy for replicate 28 = -32.0258 Energy for replicate 29 = -32.2314 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.0740 NEB RMS = 0.158995 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 545.900 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.1307 EKtot = 0.0024 EPtot = -895.1331 BOND = 15.9948 ANGLE = 70.2375 DIHED = 312.5286 1-4 NB = 71.8562 1-4 EEL = 1314.1981 VDWAALS = -38.2899 EELEC = -2101.0410 EGB = -540.6174 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1247 Energy for replicate 3 = -32.7756 Energy for replicate 4 = -32.3370 Energy for replicate 5 = -31.8063 Energy for replicate 6 = -31.1845 Energy for replicate 7 = -30.4804 Energy for replicate 8 = -29.7151 Energy for replicate 9 = -28.9242 Energy for replicate 10 = -28.1585 Energy for replicate 11 = -27.4798 Energy for replicate 12 = -26.9531 Energy for replicate 13 = -26.6322 Energy for replicate 14 = -26.5468 Energy for replicate 15 = -26.6991 Energy for replicate 16 = -27.0648 Energy for replicate 17 = -27.5951 Energy for replicate 18 = -28.2177 Energy for replicate 19 = -28.8371 Energy for replicate 20 = -29.3383 Energy for replicate 21 = -29.6228 Energy for replicate 22 = -29.5179 Energy for replicate 23 = -29.4626 Energy for replicate 24 = -29.5688 Energy for replicate 25 = -30.0606 Energy for replicate 26 = -30.9576 Energy for replicate 27 = -31.6457 Energy for replicate 28 = -32.0266 Energy for replicate 29 = -32.2319 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.1331 NEB RMS = 0.158494 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 546.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.1881 EKtot = 0.0024 EPtot = -895.1906 BOND = 15.9955 ANGLE = 70.2287 DIHED = 312.4863 1-4 NB = 71.8587 1-4 EEL = 1314.1917 VDWAALS = -38.2963 EELEC = -2101.0919 EGB = -540.5633 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1232 Energy for replicate 3 = -32.7741 Energy for replicate 4 = -32.3354 Energy for replicate 5 = -31.8047 Energy for replicate 6 = -31.1828 Energy for replicate 7 = -30.4786 Energy for replicate 8 = -29.7130 Energy for replicate 9 = -28.9216 Energy for replicate 10 = -28.1555 Energy for replicate 11 = -27.4765 Energy for replicate 12 = -26.9502 Energy for replicate 13 = -26.6304 Energy for replicate 14 = -26.5472 Energy for replicate 15 = -26.7024 Energy for replicate 16 = -27.0716 Energy for replicate 17 = -27.6050 Energy for replicate 18 = -28.2294 Energy for replicate 19 = -28.8482 Energy for replicate 20 = -29.3461 Energy for replicate 21 = -29.6260 Energy for replicate 22 = -29.5194 Energy for replicate 23 = -29.4643 Energy for replicate 24 = -29.5731 Energy for replicate 25 = -30.0698 Energy for replicate 26 = -30.9648 Energy for replicate 27 = -31.6490 Energy for replicate 28 = -32.0275 Energy for replicate 29 = -32.2324 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.1906 NEB RMS = 0.158182 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 546.100 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.2440 EKtot = 0.0024 EPtot = -895.2464 BOND = 15.9962 ANGLE = 70.2204 DIHED = 312.4448 1-4 NB = 71.8614 1-4 EEL = 1314.1867 VDWAALS = -38.3022 EELEC = -2101.1448 EGB = -540.5089 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1218 Energy for replicate 3 = -32.7725 Energy for replicate 4 = -32.3338 Energy for replicate 5 = -31.8030 Energy for replicate 6 = -31.1811 Energy for replicate 7 = -30.4767 Energy for replicate 8 = -29.7107 Energy for replicate 9 = -28.9189 Energy for replicate 10 = -28.1523 Energy for replicate 11 = -27.4732 Energy for replicate 12 = -26.9472 Energy for replicate 13 = -26.6286 Energy for replicate 14 = -26.5476 Energy for replicate 15 = -26.7058 Energy for replicate 16 = -27.0784 Energy for replicate 17 = -27.6148 Energy for replicate 18 = -28.2410 Energy for replicate 19 = -28.8590 Energy for replicate 20 = -29.3537 Energy for replicate 21 = -29.6291 Energy for replicate 22 = -29.5208 Energy for replicate 23 = -29.4659 Energy for replicate 24 = -29.5774 Energy for replicate 25 = -30.0792 Energy for replicate 26 = -30.9721 Energy for replicate 27 = -31.6524 Energy for replicate 28 = -32.0283 Energy for replicate 29 = -32.2329 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.2464 NEB RMS = 0.157999 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 546.200 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.2985 EKtot = 0.0024 EPtot = -895.3009 BOND = 15.9969 ANGLE = 70.2125 DIHED = 312.4039 1-4 NB = 71.8641 1-4 EEL = 1314.1829 VDWAALS = -38.3077 EELEC = -2101.1994 EGB = -540.4542 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1204 Energy for replicate 3 = -32.7710 Energy for replicate 4 = -32.3322 Energy for replicate 5 = -31.8013 Energy for replicate 6 = -31.1793 Energy for replicate 7 = -30.4747 Energy for replicate 8 = -29.7084 Energy for replicate 9 = -28.9161 Energy for replicate 10 = -28.1490 Energy for replicate 11 = -27.4697 Energy for replicate 12 = -26.9442 Energy for replicate 13 = -26.6269 Energy for replicate 14 = -26.5480 Energy for replicate 15 = -26.7092 Energy for replicate 16 = -27.0852 Energy for replicate 17 = -27.6246 Energy for replicate 18 = -28.2523 Energy for replicate 19 = -28.8697 Energy for replicate 20 = -29.3611 Energy for replicate 21 = -29.6320 Energy for replicate 22 = -29.5221 Energy for replicate 23 = -29.4674 Energy for replicate 24 = -29.5816 Energy for replicate 25 = -30.0887 Energy for replicate 26 = -30.9794 Energy for replicate 27 = -31.6557 Energy for replicate 28 = -32.0292 Energy for replicate 29 = -32.2334 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.3009 NEB RMS = 0.157911 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 546.300 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.3516 EKtot = 0.0024 EPtot = -895.3540 BOND = 15.9977 ANGLE = 70.2049 DIHED = 312.3635 1-4 NB = 71.8669 1-4 EEL = 1314.1802 VDWAALS = -38.3126 EELEC = -2101.2554 EGB = -540.3992 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1190 Energy for replicate 3 = -32.7694 Energy for replicate 4 = -32.3305 Energy for replicate 5 = -31.7996 Energy for replicate 6 = -31.1774 Energy for replicate 7 = -30.4726 Energy for replicate 8 = -29.7059 Energy for replicate 9 = -28.9131 Energy for replicate 10 = -28.1456 Energy for replicate 11 = -27.4662 Energy for replicate 12 = -26.9410 Energy for replicate 13 = -26.6251 Energy for replicate 14 = -26.5485 Energy for replicate 15 = -26.7127 Energy for replicate 16 = -27.0920 Energy for replicate 17 = -27.6343 Energy for replicate 18 = -28.2635 Energy for replicate 19 = -28.8801 Energy for replicate 20 = -29.3683 Energy for replicate 21 = -29.6349 Energy for replicate 22 = -29.5233 Energy for replicate 23 = -29.4689 Energy for replicate 24 = -29.5857 Energy for replicate 25 = -30.0983 Energy for replicate 26 = -30.9867 Energy for replicate 27 = -31.6591 Energy for replicate 28 = -32.0300 Energy for replicate 29 = -32.2340 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.3540 NEB RMS = 0.157899 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 546.400 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.4036 EKtot = 0.0024 EPtot = -895.4060 BOND = 15.9985 ANGLE = 70.1975 DIHED = 312.3233 1-4 NB = 71.8697 1-4 EEL = 1314.1784 VDWAALS = -38.3169 EELEC = -2101.3127 EGB = -540.3438 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1177 Energy for replicate 3 = -32.7679 Energy for replicate 4 = -32.3289 Energy for replicate 5 = -31.7978 Energy for replicate 6 = -31.1755 Energy for replicate 7 = -30.4704 Energy for replicate 8 = -29.7033 Energy for replicate 9 = -28.9101 Energy for replicate 10 = -28.1421 Energy for replicate 11 = -27.4625 Energy for replicate 12 = -26.9379 Energy for replicate 13 = -26.6233 Energy for replicate 14 = -26.5490 Energy for replicate 15 = -26.7162 Energy for replicate 16 = -27.0988 Energy for replicate 17 = -27.6439 Energy for replicate 18 = -28.2746 Energy for replicate 19 = -28.8904 Energy for replicate 20 = -29.3755 Energy for replicate 21 = -29.6377 Energy for replicate 22 = -29.5244 Energy for replicate 23 = -29.4704 Energy for replicate 24 = -29.5899 Energy for replicate 25 = -30.1080 Energy for replicate 26 = -30.9941 Energy for replicate 27 = -31.6625 Energy for replicate 28 = -32.0309 Energy for replicate 29 = -32.2345 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.4060 NEB RMS = 0.157950 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 546.500 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.4546 EKtot = 0.0024 EPtot = -895.4571 BOND = 15.9993 ANGLE = 70.1901 DIHED = 312.2835 1-4 NB = 71.8726 1-4 EEL = 1314.1775 VDWAALS = -38.3207 EELEC = -2101.3714 EGB = -540.2879 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1163 Energy for replicate 3 = -32.7663 Energy for replicate 4 = -32.3272 Energy for replicate 5 = -31.7960 Energy for replicate 6 = -31.1735 Energy for replicate 7 = -30.4681 Energy for replicate 8 = -29.7006 Energy for replicate 9 = -28.9069 Energy for replicate 10 = -28.1385 Energy for replicate 11 = -27.4588 Energy for replicate 12 = -26.9347 Energy for replicate 13 = -26.6215 Energy for replicate 14 = -26.5495 Energy for replicate 15 = -26.7197 Energy for replicate 16 = -27.1056 Energy for replicate 17 = -27.6535 Energy for replicate 18 = -28.2855 Energy for replicate 19 = -28.9006 Energy for replicate 20 = -29.3826 Energy for replicate 21 = -29.6404 Energy for replicate 22 = -29.5254 Energy for replicate 23 = -29.4718 Energy for replicate 24 = -29.5940 Energy for replicate 25 = -30.1178 Energy for replicate 26 = -31.0015 Energy for replicate 27 = -31.6659 Energy for replicate 28 = -32.0318 Energy for replicate 29 = -32.2350 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.4571 NEB RMS = 0.158058 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 546.600 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.5048 EKtot = 0.0025 EPtot = -895.5073 BOND = 16.0000 ANGLE = 70.1828 DIHED = 312.2438 1-4 NB = 71.8756 1-4 EEL = 1314.1775 VDWAALS = -38.3240 EELEC = -2101.4316 EGB = -540.2313 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1149 Energy for replicate 3 = -32.7648 Energy for replicate 4 = -32.3255 Energy for replicate 5 = -31.7941 Energy for replicate 6 = -31.1714 Energy for replicate 7 = -30.4658 Energy for replicate 8 = -29.6978 Energy for replicate 9 = -28.9036 Energy for replicate 10 = -28.1348 Energy for replicate 11 = -27.4549 Energy for replicate 12 = -26.9314 Energy for replicate 13 = -26.6197 Energy for replicate 14 = -26.5500 Energy for replicate 15 = -26.7233 Energy for replicate 16 = -27.1124 Energy for replicate 17 = -27.6630 Energy for replicate 18 = -28.2964 Energy for replicate 19 = -28.9108 Energy for replicate 20 = -29.3897 Energy for replicate 21 = -29.6431 Energy for replicate 22 = -29.5263 Energy for replicate 23 = -29.4731 Energy for replicate 24 = -29.5982 Energy for replicate 25 = -30.1276 Energy for replicate 26 = -31.0089 Energy for replicate 27 = -31.6693 Energy for replicate 28 = -32.0326 Energy for replicate 29 = -32.2356 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.5073 NEB RMS = 0.158221 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 546.700 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.5543 EKtot = 0.0025 EPtot = -895.5568 BOND = 16.0008 ANGLE = 70.1754 DIHED = 312.2041 1-4 NB = 71.8787 1-4 EEL = 1314.1783 VDWAALS = -38.3268 EELEC = -2101.4934 EGB = -540.1739 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1136 Energy for replicate 3 = -32.7632 Energy for replicate 4 = -32.3238 Energy for replicate 5 = -31.7922 Energy for replicate 6 = -31.1693 Energy for replicate 7 = -30.4633 Energy for replicate 8 = -29.6949 Energy for replicate 9 = -28.9001 Energy for replicate 10 = -28.1309 Energy for replicate 11 = -27.4510 Energy for replicate 12 = -26.9281 Energy for replicate 13 = -26.6179 Energy for replicate 14 = -26.5506 Energy for replicate 15 = -26.7270 Energy for replicate 16 = -27.1193 Energy for replicate 17 = -27.6726 Energy for replicate 18 = -28.3073 Energy for replicate 19 = -28.9209 Energy for replicate 20 = -29.3969 Energy for replicate 21 = -29.6456 Energy for replicate 22 = -29.5270 Energy for replicate 23 = -29.4744 Energy for replicate 24 = -29.6024 Energy for replicate 25 = -30.1376 Energy for replicate 26 = -31.0163 Energy for replicate 27 = -31.6727 Energy for replicate 28 = -32.0335 Energy for replicate 29 = -32.2361 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.5568 NEB RMS = 0.158438 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 546.800 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.6033 EKtot = 0.0025 EPtot = -895.6057 BOND = 16.0016 ANGLE = 70.1679 DIHED = 312.1646 1-4 NB = 71.8819 1-4 EEL = 1314.1801 VDWAALS = -38.3292 EELEC = -2101.5572 EGB = -540.1155 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1123 Energy for replicate 3 = -32.7617 Energy for replicate 4 = -32.3220 Energy for replicate 5 = -31.7903 Energy for replicate 6 = -31.1671 Energy for replicate 7 = -30.4608 Energy for replicate 8 = -29.6919 Energy for replicate 9 = -28.8966 Energy for replicate 10 = -28.1269 Energy for replicate 11 = -27.4470 Energy for replicate 12 = -26.9248 Energy for replicate 13 = -26.6161 Energy for replicate 14 = -26.5512 Energy for replicate 15 = -26.7307 Energy for replicate 16 = -27.1262 Energy for replicate 17 = -27.6821 Energy for replicate 18 = -28.3182 Energy for replicate 19 = -28.9312 Energy for replicate 20 = -29.4042 Energy for replicate 21 = -29.6480 Energy for replicate 22 = -29.5276 Energy for replicate 23 = -29.4756 Energy for replicate 24 = -29.6066 Energy for replicate 25 = -30.1476 Energy for replicate 26 = -31.0237 Energy for replicate 27 = -31.6762 Energy for replicate 28 = -32.0344 Energy for replicate 29 = -32.2367 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.6057 NEB RMS = 0.158708 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 546.900 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.6518 EKtot = 0.0025 EPtot = -895.6543 BOND = 16.0024 ANGLE = 70.1602 DIHED = 312.1252 1-4 NB = 71.8851 1-4 EEL = 1314.1827 VDWAALS = -38.3309 EELEC = -2101.6234 EGB = -540.0556 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -33.1110 Energy for replicate 3 = -32.7602 Energy for replicate 4 = -32.3203 Energy for replicate 5 = -31.7883 Energy for replicate 6 = -31.1649 Energy for replicate 7 = -30.4581 Energy for replicate 8 = -29.6888 Energy for replicate 9 = -28.8929 Energy for replicate 10 = -28.1229 Energy for replicate 11 = -27.4429 Energy for replicate 12 = -26.9214 Energy for replicate 13 = -26.6143 Energy for replicate 14 = -26.5519 Energy for replicate 15 = -26.7344 Energy for replicate 16 = -27.1331 Energy for replicate 17 = -27.6916 Energy for replicate 18 = -28.3292 Energy for replicate 19 = -28.9415 Energy for replicate 20 = -29.4115 Energy for replicate 21 = -29.6503 Energy for replicate 22 = -29.5281 Energy for replicate 23 = -29.4768 Energy for replicate 24 = -29.6109 Energy for replicate 25 = -30.1577 Energy for replicate 26 = -31.0311 Energy for replicate 27 = -31.6796 Energy for replicate 28 = -32.0352 Energy for replicate 29 = -32.2372 Energy for replicate 30 = -32.4029 Total Energy of replicates = -895.6543 NEB RMS = 0.159046 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 547.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -895.7000 EKtot = 0.0025 EPtot = -895.7026 BOND = 16.0031 ANGLE = 70.1523 DIHED = 312.0858 1-4 NB = 71.8884 1-4 EEL = 1314.1864 VDWAALS = -38.3322 EELEC = -2101.6923 EGB = -539.9941 RESTRAINT = 0.0000 NEB replicate breakdown: Energy fo