------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 04/20/2006 at 11:46:35 [-O]verwriting output File Assignments: | MDIN: md-ala-neb_300K_equil.in | MDOUT: md-ala-neb_300K_equil.out |INPCRD: md-ala-neb-smallk_1.rst | PARM: neb.prmtop |RESTRT: md-ala-neb_300K_equil.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: md-ala-neb_300K_equil.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 100ps NEB ALA-ALA equilibration &cntrl imin = 0, irest = 1, ntx=5, ntc=1, ntf=1, ntpr=1000, ntwx=5000, ntb = 0, cut = 999.0, rgbmax=999.0, igb = 1, saltcon=0.2, nstlim = 100000, nscm= 0, dt = 0.001, ntt = 3, gamma_ln=1000.0, temp0=300, ineb = 1,skmin = 50,skmax = 50 / -------------------------------------------------------------------------------- 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 = 1000, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 5000, 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 = 100000, nscm = 999999999, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 0.00000, gamma_ln=1000.00000 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 20.000 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) = 300.00 # degrees of freedom in non-LES region: 1980. # degrees of freedom in LES region: 0. NSTEP = 1000 TIME(PS) = 21.000 TEMP(K) = 299.09 PRESS = 0.0 Etot = 93.1889 EKtot = 588.4121 EPtot = -495.2231 BOND = 211.8194 ANGLE = 304.6058 DIHED = 260.6725 1-4 NB = 88.2093 1-4 EEL = 1290.6609 VDWAALS = -22.2595 EELEC = -2104.5678 EGB = -524.3639 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.7973 Energy for replicate 3 = -15.7791 Energy for replicate 4 = -14.6959 Energy for replicate 5 = -18.1821 Energy for replicate 6 = -20.8634 Energy for replicate 7 = -17.2070 Energy for replicate 8 = -20.0896 Energy for replicate 9 = -21.5926 Energy for replicate 10 = -22.6352 Energy for replicate 11 = -13.7012 Energy for replicate 12 = -13.5402 Energy for replicate 13 = -10.8253 Energy for replicate 14 = -10.8115 Energy for replicate 15 = -3.8494 Energy for replicate 16 = -5.5979 Energy for replicate 17 = -11.3854 Energy for replicate 18 = -13.1481 Energy for replicate 19 = -12.8075 Energy for replicate 20 = -16.8620 Energy for replicate 21 = -14.7841 Energy for replicate 22 = -13.9253 Energy for replicate 23 = -14.5044 Energy for replicate 24 = -17.5899 Energy for replicate 25 = -18.7855 Energy for replicate 26 = -18.0121 Energy for replicate 27 = -18.1835 Energy for replicate 28 = -15.5756 Energy for replicate 29 = -18.3236 Energy for replicate 30 = -32.4029 Total Energy of replicates = -495.2231 NEB RMS = 21.717052 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 22.000 TEMP(K) = 299.24 PRESS = 0.0 Etot = 104.1005 EKtot = 588.7054 EPtot = -484.6049 BOND = 192.3916 ANGLE = 320.5312 DIHED = 272.9961 1-4 NB = 89.1080 1-4 EEL = 1290.8091 VDWAALS = -23.1729 EELEC = -2115.2389 EGB = -512.0291 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.3721 Energy for replicate 3 = -16.6775 Energy for replicate 4 = -13.2276 Energy for replicate 5 = -17.5709 Energy for replicate 6 = -19.1347 Energy for replicate 7 = -18.4095 Energy for replicate 8 = -19.0716 Energy for replicate 9 = -17.1968 Energy for replicate 10 = -15.2181 Energy for replicate 11 = -18.2598 Energy for replicate 12 = -14.9228 Energy for replicate 13 = -12.1913 Energy for replicate 14 = -8.1629 Energy for replicate 15 = -3.5426 Energy for replicate 16 = -3.6612 Energy for replicate 17 = -7.9622 Energy for replicate 18 = -15.6348 Energy for replicate 19 = -19.8979 Energy for replicate 20 = -16.3533 Energy for replicate 21 = -13.4496 Energy for replicate 22 = -12.4307 Energy for replicate 23 = -16.1656 Energy for replicate 24 = -18.4824 Energy for replicate 25 = -13.2008 Energy for replicate 26 = -15.9277 Energy for replicate 27 = -15.2221 Energy for replicate 28 = -18.5053 Energy for replicate 29 = -20.5849 Energy for replicate 30 = -32.4029 Total Energy of replicates = -484.6049 NEB RMS = 20.906478 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 23.000 TEMP(K) = 291.89 PRESS = 0.0 Etot = 85.4482 EKtot = 574.2412 EPtot = -488.7931 BOND = 207.2702 ANGLE = 324.5452 DIHED = 264.0284 1-4 NB = 83.9207 1-4 EEL = 1283.5006 VDWAALS = -25.8312 EELEC = -2108.4822 EGB = -517.7448 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.3096 Energy for replicate 3 = -16.5560 Energy for replicate 4 = -19.1418 Energy for replicate 5 = -18.3562 Energy for replicate 6 = -20.8383 Energy for replicate 7 = -17.1550 Energy for replicate 8 = -22.0633 Energy for replicate 9 = -17.4373 Energy for replicate 10 = -18.2668 Energy for replicate 11 = -15.9109 Energy for replicate 12 = -9.9109 Energy for replicate 13 = -16.4353 Energy for replicate 14 = -12.2429 Energy for replicate 15 = -10.3045 Energy for replicate 16 = -1.2316 Energy for replicate 17 = -5.6585 Energy for replicate 18 = -12.5454 Energy for replicate 19 = -4.3141 Energy for replicate 20 = -17.8293 Energy for replicate 21 = -17.5207 Energy for replicate 22 = -12.8772 Energy for replicate 23 = -13.6661 Energy for replicate 24 = -17.5241 Energy for replicate 25 = -20.1630 Energy for replicate 26 = -15.8543 Energy for replicate 27 = -20.3134 Energy for replicate 28 = -17.1452 Energy for replicate 29 = -14.0531 Energy for replicate 30 = -32.4029 Total Energy of replicates = -488.7931 NEB RMS = 20.688226 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 24.000 TEMP(K) = 298.01 PRESS = 0.0 Etot = 108.1901 EKtot = 586.2744 EPtot = -478.0843 BOND = 202.7384 ANGLE = 327.6137 DIHED = 265.8819 1-4 NB = 84.6130 1-4 EEL = 1287.5117 VDWAALS = -18.0488 EELEC = -2117.8113 EGB = -510.5830 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.3763 Energy for replicate 3 = -17.2525 Energy for replicate 4 = -18.7518 Energy for replicate 5 = -13.9222 Energy for replicate 6 = -17.5015 Energy for replicate 7 = -21.9777 Energy for replicate 8 = -18.2972 Energy for replicate 9 = -19.0516 Energy for replicate 10 = -12.2173 Energy for replicate 11 = -9.2406 Energy for replicate 12 = -10.0454 Energy for replicate 13 = -11.4286 Energy for replicate 14 = -10.7324 Energy for replicate 15 = -8.3547 Energy for replicate 16 = -3.5466 Energy for replicate 17 = -11.5887 Energy for replicate 18 = -13.2528 Energy for replicate 19 = -13.4258 Energy for replicate 20 = -16.8857 Energy for replicate 21 = -17.9297 Energy for replicate 22 = -14.8659 Energy for replicate 23 = -18.3869 Energy for replicate 24 = -16.5831 Energy for replicate 25 = -12.2378 Energy for replicate 26 = -18.3301 Energy for replicate 27 = -15.7676 Energy for replicate 28 = -19.0556 Energy for replicate 29 = -11.9100 Energy for replicate 30 = -32.4029 Total Energy of replicates = -478.0843 NEB RMS = 20.250841 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 25.000 TEMP(K) = 313.17 PRESS = 0.0 Etot = 154.4398 EKtot = 616.1082 EPtot = -461.6684 BOND = 213.8948 ANGLE = 331.3098 DIHED = 268.2674 1-4 NB = 83.0023 1-4 EEL = 1276.5784 VDWAALS = -10.0079 EELEC = -2124.0156 EGB = -500.6976 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.8921 Energy for replicate 3 = -22.0984 Energy for replicate 4 = -18.0876 Energy for replicate 5 = -13.7179 Energy for replicate 6 = -14.2976 Energy for replicate 7 = -20.4248 Energy for replicate 8 = -12.8782 Energy for replicate 9 = -15.6019 Energy for replicate 10 = -14.0454 Energy for replicate 11 = -16.4924 Energy for replicate 12 = -15.6800 Energy for replicate 13 = -10.1956 Energy for replicate 14 = -2.9221 Energy for replicate 15 = -2.3183 Energy for replicate 16 = -10.9772 Energy for replicate 17 = -11.1520 Energy for replicate 18 = -10.4852 Energy for replicate 19 = -13.8557 Energy for replicate 20 = -18.1089 Energy for replicate 21 = -15.8958 Energy for replicate 22 = -14.8163 Energy for replicate 23 = -14.8965 Energy for replicate 24 = -20.5149 Energy for replicate 25 = -10.4061 Energy for replicate 26 = -17.4793 Energy for replicate 27 = -10.1090 Energy for replicate 28 = -11.7324 Energy for replicate 29 = -16.4186 Energy for replicate 30 = -32.4029 Total Energy of replicates = -461.6684 NEB RMS = 21.356971 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 26.000 TEMP(K) = 310.71 PRESS = 0.0 Etot = 160.3984 EKtot = 611.2574 EPtot = -450.8589 BOND = 193.9813 ANGLE = 353.7924 DIHED = 278.6121 1-4 NB = 89.0728 1-4 EEL = 1280.6853 VDWAALS = -19.1925 EELEC = -2118.7542 EGB = -509.0562 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -22.1629 Energy for replicate 3 = -17.0340 Energy for replicate 4 = -18.6003 Energy for replicate 5 = -14.1586 Energy for replicate 6 = -19.3967 Energy for replicate 7 = -18.6338 Energy for replicate 8 = -15.4381 Energy for replicate 9 = -17.0035 Energy for replicate 10 = -10.5159 Energy for replicate 11 = -14.3952 Energy for replicate 12 = -16.3952 Energy for replicate 13 = -6.6542 Energy for replicate 14 = -4.0300 Energy for replicate 15 = -5.7446 Energy for replicate 16 = -5.8828 Energy for replicate 17 = -7.9888 Energy for replicate 18 = -13.7713 Energy for replicate 19 = -10.8414 Energy for replicate 20 = -20.6955 Energy for replicate 21 = -15.5931 Energy for replicate 22 = -8.1747 Energy for replicate 23 = -18.2318 Energy for replicate 24 = -12.9248 Energy for replicate 25 = -15.5984 Energy for replicate 26 = -11.0328 Energy for replicate 27 = -12.2349 Energy for replicate 28 = -21.3144 Energy for replicate 29 = -10.2430 Energy for replicate 30 = -32.4029 Total Energy of replicates = -450.8589 NEB RMS = 20.892478 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 27.000 TEMP(K) = 283.35 PRESS = 0.0 Etot = 101.6173 EKtot = 557.4475 EPtot = -455.8302 BOND = 207.2055 ANGLE = 342.4758 DIHED = 277.5627 1-4 NB = 81.6988 1-4 EEL = 1276.7053 VDWAALS = -17.0885 EELEC = -2116.7355 EGB = -507.6545 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -22.0859 Energy for replicate 3 = -24.1008 Energy for replicate 4 = -20.1633 Energy for replicate 5 = -21.1310 Energy for replicate 6 = -20.8878 Energy for replicate 7 = -17.8296 Energy for replicate 8 = -17.3825 Energy for replicate 9 = -15.7992 Energy for replicate 10 = -12.7826 Energy for replicate 11 = -7.0931 Energy for replicate 12 = -8.1183 Energy for replicate 13 = -2.7118 Energy for replicate 14 = -13.2910 Energy for replicate 15 = -9.3835 Energy for replicate 16 = -5.1212 Energy for replicate 17 = -11.0547 Energy for replicate 18 = -13.8360 Energy for replicate 19 = -12.0509 Energy for replicate 20 = -10.2949 Energy for replicate 21 = -5.5395 Energy for replicate 22 = -16.2975 Energy for replicate 23 = -12.5242 Energy for replicate 24 = -20.2612 Energy for replicate 25 = -18.6102 Energy for replicate 26 = -8.8438 Energy for replicate 27 = -11.8470 Energy for replicate 28 = -17.4273 Energy for replicate 29 = -13.1931 Energy for replicate 30 = -32.4029 Total Energy of replicates = -455.8302 NEB RMS = 20.685936 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 28.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = 134.7542 EKtot = 597.0805 EPtot = -462.3264 BOND = 168.5162 ANGLE = 378.5335 DIHED = 270.9296 1-4 NB = 84.0363 1-4 EEL = 1263.1842 VDWAALS = -10.4367 EELEC = -2112.8615 EGB = -504.2279 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.5158 Energy for replicate 3 = -16.1401 Energy for replicate 4 = -21.1755 Energy for replicate 5 = -18.4612 Energy for replicate 6 = -22.0500 Energy for replicate 7 = -10.9887 Energy for replicate 8 = -19.4999 Energy for replicate 9 = -17.0839 Energy for replicate 10 = -15.8301 Energy for replicate 11 = -13.4040 Energy for replicate 12 = -13.5396 Energy for replicate 13 = -13.5019 Energy for replicate 14 = -8.1133 Energy for replicate 15 = -9.9179 Energy for replicate 16 = -0.7815 Energy for replicate 17 = -9.4445 Energy for replicate 18 = -6.0597 Energy for replicate 19 = -13.8162 Energy for replicate 20 = -7.3654 Energy for replicate 21 = -13.7213 Energy for replicate 22 = -13.0415 Energy for replicate 23 = -10.4548 Energy for replicate 24 = -14.3119 Energy for replicate 25 = -17.2494 Energy for replicate 26 = -15.6987 Energy for replicate 27 = -14.4354 Energy for replicate 28 = -20.4291 Energy for replicate 29 = -20.1268 Energy for replicate 30 = -32.4029 Total Energy of replicates = -462.3264 NEB RMS = 20.005487 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 29.000 TEMP(K) = 275.62 PRESS = 0.0 Etot = 89.4867 EKtot = 542.2396 EPtot = -452.7529 BOND = 209.2898 ANGLE = 336.5870 DIHED = 275.2424 1-4 NB = 88.9993 1-4 EEL = 1275.8865 VDWAALS = -11.9785 EELEC = -2124.5503 EGB = -502.2291 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.0849 Energy for replicate 3 = -20.6668 Energy for replicate 4 = -19.3735 Energy for replicate 5 = -13.5224 Energy for replicate 6 = -17.6557 Energy for replicate 7 = -17.5892 Energy for replicate 8 = -17.9237 Energy for replicate 9 = -14.0758 Energy for replicate 10 = -15.2024 Energy for replicate 11 = -12.7942 Energy for replicate 12 = -0.5934 Energy for replicate 13 = -14.2742 Energy for replicate 14 = -6.9975 Energy for replicate 15 = -6.6025 Energy for replicate 16 = -9.6354 Energy for replicate 17 = -12.7597 Energy for replicate 18 = -4.8122 Energy for replicate 19 = -15.0186 Energy for replicate 20 = -12.8338 Energy for replicate 21 = -14.8342 Energy for replicate 22 = -17.9589 Energy for replicate 23 = -12.2670 Energy for replicate 24 = -15.8077 Energy for replicate 25 = -12.9391 Energy for replicate 26 = -19.1967 Energy for replicate 27 = -6.5989 Energy for replicate 28 = -17.8751 Energy for replicate 29 = -19.6910 Energy for replicate 30 = -32.4029 Total Energy of replicates = -452.7529 NEB RMS = 21.550670 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 30.000 TEMP(K) = 317.35 PRESS = 0.0 Etot = 199.9041 EKtot = 624.3296 EPtot = -424.4255 BOND = 214.1407 ANGLE = 364.3931 DIHED = 281.0890 1-4 NB = 79.5762 1-4 EEL = 1277.7412 VDWAALS = -12.4673 EELEC = -2126.5023 EGB = -502.3961 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.0343 Energy for replicate 3 = -12.1082 Energy for replicate 4 = -18.3154 Energy for replicate 5 = -18.1215 Energy for replicate 6 = -15.4969 Energy for replicate 7 = -14.4949 Energy for replicate 8 = -15.6417 Energy for replicate 9 = -10.1461 Energy for replicate 10 = -10.7266 Energy for replicate 11 = -12.4090 Energy for replicate 12 = -14.3319 Energy for replicate 13 = -9.5535 Energy for replicate 14 = -3.5234 Energy for replicate 15 = -8.1947 Energy for replicate 16 = -8.4683 Energy for replicate 17 = -11.4933 Energy for replicate 18 = -8.3566 Energy for replicate 19 = -12.3497 Energy for replicate 20 = -8.1819 Energy for replicate 21 = -13.4452 Energy for replicate 22 = -13.7675 Energy for replicate 23 = -19.9361 Energy for replicate 24 = -18.2490 Energy for replicate 25 = -13.7268 Energy for replicate 26 = -12.8951 Energy for replicate 27 = -13.7287 Energy for replicate 28 = -12.2971 Energy for replicate 29 = -10.2640 Energy for replicate 30 = -32.4029 Total Energy of replicates = -424.4255 NEB RMS = 21.292640 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 31.000 TEMP(K) = 306.26 PRESS = 0.0 Etot = 129.0484 EKtot = 602.5046 EPtot = -473.4562 BOND = 185.1853 ANGLE = 359.4421 DIHED = 277.7456 1-4 NB = 77.9229 1-4 EEL = 1260.4839 VDWAALS = -15.1698 EELEC = -2119.2077 EGB = -499.8587 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.4753 Energy for replicate 3 = -19.4011 Energy for replicate 4 = -12.9188 Energy for replicate 5 = -24.3748 Energy for replicate 6 = -13.8167 Energy for replicate 7 = -17.0176 Energy for replicate 8 = -13.0140 Energy for replicate 9 = -16.7913 Energy for replicate 10 = -13.7809 Energy for replicate 11 = -9.4510 Energy for replicate 12 = -15.5116 Energy for replicate 13 = -9.3696 Energy for replicate 14 = -5.8637 Energy for replicate 15 = -13.5365 Energy for replicate 16 = -6.9597 Energy for replicate 17 = -10.9704 Energy for replicate 18 = -12.0845 Energy for replicate 19 = -9.4870 Energy for replicate 20 = -11.4119 Energy for replicate 21 = -15.8444 Energy for replicate 22 = -18.5161 Energy for replicate 23 = -16.7812 Energy for replicate 24 = -18.1487 Energy for replicate 25 = -20.1444 Energy for replicate 26 = -15.0733 Energy for replicate 27 = -17.5133 Energy for replicate 28 = -16.1063 Energy for replicate 29 = -13.9240 Energy for replicate 30 = -32.4029 Total Energy of replicates = -473.4562 NEB RMS = 19.863402 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 32.000 TEMP(K) = 292.85 PRESS = 0.0 Etot = 138.3839 EKtot = 576.1301 EPtot = -437.7462 BOND = 203.7947 ANGLE = 355.0680 DIHED = 276.2271 1-4 NB = 83.9129 1-4 EEL = 1279.6375 VDWAALS = -2.9538 EELEC = -2136.8650 EGB = -496.5675 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.0064 Energy for replicate 3 = -18.0181 Energy for replicate 4 = -4.0481 Energy for replicate 5 = -10.5268 Energy for replicate 6 = -14.7582 Energy for replicate 7 = -19.6642 Energy for replicate 8 = -18.3000 Energy for replicate 9 = -14.9730 Energy for replicate 10 = -18.6013 Energy for replicate 11 = -12.2137 Energy for replicate 12 = -14.5863 Energy for replicate 13 = -11.5229 Energy for replicate 14 = -14.1681 Energy for replicate 15 = -6.6446 Energy for replicate 16 = -5.0108 Energy for replicate 17 = -11.0965 Energy for replicate 18 = -13.4600 Energy for replicate 19 = -11.2233 Energy for replicate 20 = -16.8821 Energy for replicate 21 = -16.4853 Energy for replicate 22 = -15.6259 Energy for replicate 23 = -16.2444 Energy for replicate 24 = -15.1054 Energy for replicate 25 = -13.1644 Energy for replicate 26 = -10.1613 Energy for replicate 27 = -8.5660 Energy for replicate 28 = -13.7310 Energy for replicate 29 = -13.7898 Energy for replicate 30 = -32.4029 Total Energy of replicates = -437.7462 NEB RMS = 20.587000 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 33.000 TEMP(K) = 325.92 PRESS = 0.0 Etot = 210.9432 EKtot = 641.1977 EPtot = -430.2546 BOND = 198.5980 ANGLE = 379.3392 DIHED = 283.7469 1-4 NB = 83.6795 1-4 EEL = 1265.6927 VDWAALS = -20.5173 EELEC = -2126.8399 EGB = -493.9537 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.4985 Energy for replicate 3 = -17.1100 Energy for replicate 4 = -19.0098 Energy for replicate 5 = -14.7225 Energy for replicate 6 = -17.2059 Energy for replicate 7 = -19.4121 Energy for replicate 8 = -11.7267 Energy for replicate 9 = -13.2632 Energy for replicate 10 = -15.1805 Energy for replicate 11 = -10.7243 Energy for replicate 12 = -11.5731 Energy for replicate 13 = -8.8323 Energy for replicate 14 = -4.1403 Energy for replicate 15 = -9.1332 Energy for replicate 16 = -6.3441 Energy for replicate 17 = -5.6359 Energy for replicate 18 = -5.5562 Energy for replicate 19 = -9.6595 Energy for replicate 20 = -16.6552 Energy for replicate 21 = -17.6954 Energy for replicate 22 = -14.6335 Energy for replicate 23 = -13.3681 Energy for replicate 24 = -18.8308 Energy for replicate 25 = -15.3252 Energy for replicate 26 = -9.6633 Energy for replicate 27 = -17.6022 Energy for replicate 28 = -12.2942 Energy for replicate 29 = -14.2904 Energy for replicate 30 = -32.4029 Total Energy of replicates = -430.2546 NEB RMS = 20.633337 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 34.000 TEMP(K) = 320.72 PRESS = 0.0 Etot = 172.2381 EKtot = 630.9595 EPtot = -458.7214 BOND = 215.7692 ANGLE = 328.6159 DIHED = 280.9457 1-4 NB = 81.6513 1-4 EEL = 1261.0198 VDWAALS = -9.8879 EELEC = -2119.0878 EGB = -497.7476 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.2079 Energy for replicate 3 = -17.1196 Energy for replicate 4 = -16.7730 Energy for replicate 5 = -16.3351 Energy for replicate 6 = -20.0316 Energy for replicate 7 = -19.8776 Energy for replicate 8 = -12.4030 Energy for replicate 9 = -14.7068 Energy for replicate 10 = -18.2742 Energy for replicate 11 = -15.7228 Energy for replicate 12 = -12.6469 Energy for replicate 13 = -9.6367 Energy for replicate 14 = -3.1599 Energy for replicate 15 = -7.8908 Energy for replicate 16 = -8.9805 Energy for replicate 17 = -8.1056 Energy for replicate 18 = -11.0147 Energy for replicate 19 = -12.7609 Energy for replicate 20 = -16.8767 Energy for replicate 21 = -12.2316 Energy for replicate 22 = -14.2412 Energy for replicate 23 = -14.9985 Energy for replicate 24 = -11.5098 Energy for replicate 25 = -11.6909 Energy for replicate 26 = -17.5156 Energy for replicate 27 = -17.7583 Energy for replicate 28 = -18.8865 Energy for replicate 29 = -14.1966 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.7214 NEB RMS = 20.998970 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 35.000 TEMP(K) = 286.04 PRESS = 0.0 Etot = 108.8293 EKtot = 562.7402 EPtot = -453.9109 BOND = 221.3438 ANGLE = 330.4196 DIHED = 276.8654 1-4 NB = 84.7801 1-4 EEL = 1281.3587 VDWAALS = -17.1493 EELEC = -2130.4091 EGB = -501.1201 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.8734 Energy for replicate 3 = -20.5287 Energy for replicate 4 = -14.6654 Energy for replicate 5 = -24.9155 Energy for replicate 6 = -15.1908 Energy for replicate 7 = -12.8178 Energy for replicate 8 = -11.5799 Energy for replicate 9 = -16.1622 Energy for replicate 10 = -13.8754 Energy for replicate 11 = -11.3060 Energy for replicate 12 = -12.8072 Energy for replicate 13 = -14.8567 Energy for replicate 14 = -15.0227 Energy for replicate 15 = -7.2278 Energy for replicate 16 = -6.6237 Energy for replicate 17 = 0.5463 Energy for replicate 18 = -10.5339 Energy for replicate 19 = -9.8866 Energy for replicate 20 = -5.9923 Energy for replicate 21 = -13.0441 Energy for replicate 22 = -18.3203 Energy for replicate 23 = -17.8077 Energy for replicate 24 = -17.6711 Energy for replicate 25 = -20.4920 Energy for replicate 26 = -15.8277 Energy for replicate 27 = -18.6205 Energy for replicate 28 = -16.2895 Energy for replicate 29 = -11.3503 Energy for replicate 30 = -32.4029 Total Energy of replicates = -453.9109 NEB RMS = 20.732505 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 36.000 TEMP(K) = 306.52 PRESS = 0.0 Etot = 125.3744 EKtot = 603.0199 EPtot = -477.6454 BOND = 175.8746 ANGLE = 340.8674 DIHED = 279.2217 1-4 NB = 88.1690 1-4 EEL = 1286.4931 VDWAALS = -11.8466 EELEC = -2140.0984 EGB = -496.3263 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.0115 Energy for replicate 3 = -16.8800 Energy for replicate 4 = -17.5666 Energy for replicate 5 = -19.5802 Energy for replicate 6 = -14.3183 Energy for replicate 7 = -17.1557 Energy for replicate 8 = -22.1272 Energy for replicate 9 = -19.6739 Energy for replicate 10 = -14.7057 Energy for replicate 11 = -15.5762 Energy for replicate 12 = -14.8753 Energy for replicate 13 = -14.9124 Energy for replicate 14 = -6.0261 Energy for replicate 15 = -4.5905 Energy for replicate 16 = -6.1196 Energy for replicate 17 = -8.0542 Energy for replicate 18 = -14.4129 Energy for replicate 19 = -11.8953 Energy for replicate 20 = -12.3855 Energy for replicate 21 = -13.4752 Energy for replicate 22 = -17.3496 Energy for replicate 23 = -18.1876 Energy for replicate 24 = -16.1243 Energy for replicate 25 = -20.5470 Energy for replicate 26 = -16.9742 Energy for replicate 27 = -13.7714 Energy for replicate 28 = -11.7315 Energy for replicate 29 = -15.4494 Energy for replicate 30 = -32.4029 Total Energy of replicates = -477.6454 NEB RMS = 20.516878 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 37.000 TEMP(K) = 286.84 PRESS = 0.0 Etot = 94.4502 EKtot = 564.3149 EPtot = -469.8647 BOND = 195.2912 ANGLE = 335.8750 DIHED = 275.6000 1-4 NB = 83.9269 1-4 EEL = 1284.0778 VDWAALS = -5.1764 EELEC = -2145.5284 EGB = -493.9309 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -22.2468 Energy for replicate 3 = -15.9829 Energy for replicate 4 = -17.3754 Energy for replicate 5 = -17.2548 Energy for replicate 6 = -23.5408 Energy for replicate 7 = -20.5295 Energy for replicate 8 = -12.5706 Energy for replicate 9 = -15.2153 Energy for replicate 10 = -14.8571 Energy for replicate 11 = -12.0523 Energy for replicate 12 = -16.1668 Energy for replicate 13 = -16.4682 Energy for replicate 14 = -10.2789 Energy for replicate 15 = -8.9150 Energy for replicate 16 = -9.9359 Energy for replicate 17 = -6.1034 Energy for replicate 18 = -7.4030 Energy for replicate 19 = -8.6776 Energy for replicate 20 = -15.7050 Energy for replicate 21 = -13.3408 Energy for replicate 22 = -13.6459 Energy for replicate 23 = -18.0664 Energy for replicate 24 = -11.0058 Energy for replicate 25 = -8.1660 Energy for replicate 26 = -14.9675 Energy for replicate 27 = -17.3984 Energy for replicate 28 = -15.9437 Energy for replicate 29 = -19.8827 Energy for replicate 30 = -32.4029 Total Energy of replicates = -469.8647 NEB RMS = 20.245285 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 38.000 TEMP(K) = 299.62 PRESS = 0.0 Etot = 140.4592 EKtot = 589.4458 EPtot = -448.9865 BOND = 205.7737 ANGLE = 354.5897 DIHED = 274.9682 1-4 NB = 84.9521 1-4 EEL = 1272.7524 VDWAALS = -7.4686 EELEC = -2148.7906 EGB = -485.7633 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.9134 Energy for replicate 3 = -15.6069 Energy for replicate 4 = -17.5858 Energy for replicate 5 = -15.7727 Energy for replicate 6 = -20.1274 Energy for replicate 7 = -20.3475 Energy for replicate 8 = -21.2145 Energy for replicate 9 = -16.8969 Energy for replicate 10 = -9.4706 Energy for replicate 11 = -17.4544 Energy for replicate 12 = -11.6365 Energy for replicate 13 = -8.2307 Energy for replicate 14 = -11.1257 Energy for replicate 15 = -5.8699 Energy for replicate 16 = -7.2155 Energy for replicate 17 = -10.4625 Energy for replicate 18 = -9.2313 Energy for replicate 19 = -7.8873 Energy for replicate 20 = -14.9925 Energy for replicate 21 = -12.5046 Energy for replicate 22 = -15.7562 Energy for replicate 23 = -15.0939 Energy for replicate 24 = -11.2758 Energy for replicate 25 = -13.2439 Energy for replicate 26 = -15.9193 Energy for replicate 27 = -15.2453 Energy for replicate 28 = -15.2322 Energy for replicate 29 = -9.5050 Energy for replicate 30 = -32.4029 Total Energy of replicates = -448.9865 NEB RMS = 20.928166 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 39.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = 115.4614 EKtot = 595.3537 EPtot = -479.8923 BOND = 190.2013 ANGLE = 328.1127 DIHED = 286.2494 1-4 NB = 82.0859 1-4 EEL = 1276.6929 VDWAALS = -6.7106 EELEC = -2143.8545 EGB = -492.6695 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.3138 Energy for replicate 3 = -13.6327 Energy for replicate 4 = -20.3535 Energy for replicate 5 = -12.9110 Energy for replicate 6 = -17.6744 Energy for replicate 7 = -14.3228 Energy for replicate 8 = -16.9547 Energy for replicate 9 = -16.6894 Energy for replicate 10 = -18.2051 Energy for replicate 11 = -15.4435 Energy for replicate 12 = -13.6146 Energy for replicate 13 = -13.1752 Energy for replicate 14 = -12.6391 Energy for replicate 15 = -8.5983 Energy for replicate 16 = -5.7035 Energy for replicate 17 = -14.1471 Energy for replicate 18 = -11.6877 Energy for replicate 19 = -17.8933 Energy for replicate 20 = -10.8708 Energy for replicate 21 = -14.9011 Energy for replicate 22 = -12.5565 Energy for replicate 23 = -20.8279 Energy for replicate 24 = -16.7408 Energy for replicate 25 = -21.1656 Energy for replicate 26 = -18.0843 Energy for replicate 27 = -15.2680 Energy for replicate 28 = -11.7199 Energy for replicate 29 = -9.6296 Energy for replicate 30 = -32.4029 Total Energy of replicates = -479.8923 NEB RMS = 20.566105 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = 136.3617 EKtot = 596.1706 EPtot = -459.8089 BOND = 216.8131 ANGLE = 324.3782 DIHED = 278.6851 1-4 NB = 85.4293 1-4 EEL = 1280.3727 VDWAALS = -19.1348 EELEC = -2128.9353 EGB = -497.4173 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.6282 Energy for replicate 3 = -17.3464 Energy for replicate 4 = -19.0532 Energy for replicate 5 = -18.6125 Energy for replicate 6 = -23.7583 Energy for replicate 7 = -18.2015 Energy for replicate 8 = -19.7525 Energy for replicate 9 = -18.5691 Energy for replicate 10 = -14.0704 Energy for replicate 11 = -12.8624 Energy for replicate 12 = -7.9177 Energy for replicate 13 = -6.0603 Energy for replicate 14 = -0.9099 Energy for replicate 15 = -8.4268 Energy for replicate 16 = -8.8348 Energy for replicate 17 = -3.8933 Energy for replicate 18 = -11.3399 Energy for replicate 19 = -4.9629 Energy for replicate 20 = -8.7943 Energy for replicate 21 = -12.0928 Energy for replicate 22 = -19.5076 Energy for replicate 23 = -17.0545 Energy for replicate 24 = -15.4873 Energy for replicate 25 = -18.9237 Energy for replicate 26 = -18.0351 Energy for replicate 27 = -18.7231 Energy for replicate 28 = -16.7042 Energy for replicate 29 = -17.1180 Energy for replicate 30 = -32.4029 Total Energy of replicates = -459.8089 NEB RMS = 21.322232 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 41.000 TEMP(K) = 286.79 PRESS = 0.0 Etot = 119.8553 EKtot = 564.2031 EPtot = -444.3478 BOND = 210.7648 ANGLE = 343.5395 DIHED = 283.9261 1-4 NB = 83.4267 1-4 EEL = 1280.6904 VDWAALS = -17.8378 EELEC = -2132.9936 EGB = -495.8639 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.8496 Energy for replicate 3 = -15.5563 Energy for replicate 4 = -12.6140 Energy for replicate 5 = -16.9585 Energy for replicate 6 = -18.3190 Energy for replicate 7 = -19.7009 Energy for replicate 8 = -14.6224 Energy for replicate 9 = -19.5104 Energy for replicate 10 = -12.8300 Energy for replicate 11 = -9.3915 Energy for replicate 12 = -12.9153 Energy for replicate 13 = -9.9188 Energy for replicate 14 = -12.9321 Energy for replicate 15 = -9.6520 Energy for replicate 16 = -9.3191 Energy for replicate 17 = -5.7623 Energy for replicate 18 = -8.6434 Energy for replicate 19 = -14.8952 Energy for replicate 20 = -11.7542 Energy for replicate 21 = -10.1932 Energy for replicate 22 = -17.1960 Energy for replicate 23 = -16.2990 Energy for replicate 24 = -12.8104 Energy for replicate 25 = -14.0753 Energy for replicate 26 = -15.1085 Energy for replicate 27 = -11.8477 Energy for replicate 28 = -13.8940 Energy for replicate 29 = -14.6103 Energy for replicate 30 = -32.4029 Total Energy of replicates = -444.3478 NEB RMS = 21.798530 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 42.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = 135.5340 EKtot = 598.5069 EPtot = -462.9729 BOND = 189.1964 ANGLE = 349.0192 DIHED = 279.9954 1-4 NB = 82.4626 1-4 EEL = 1281.0689 VDWAALS = -11.9539 EELEC = -2136.0475 EGB = -496.7139 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.1538 Energy for replicate 3 = -16.4043 Energy for replicate 4 = -17.2009 Energy for replicate 5 = -20.4127 Energy for replicate 6 = -19.0891 Energy for replicate 7 = -20.6576 Energy for replicate 8 = -17.9900 Energy for replicate 9 = -9.8534 Energy for replicate 10 = -19.6276 Energy for replicate 11 = -17.8895 Energy for replicate 12 = -10.2596 Energy for replicate 13 = -6.6314 Energy for replicate 14 = -5.7703 Energy for replicate 15 = -9.4242 Energy for replicate 16 = -9.1682 Energy for replicate 17 = -12.4843 Energy for replicate 18 = -6.8540 Energy for replicate 19 = -10.7400 Energy for replicate 20 = -13.1665 Energy for replicate 21 = -16.0131 Energy for replicate 22 = -16.1700 Energy for replicate 23 = -10.3939 Energy for replicate 24 = -12.0484 Energy for replicate 25 = -12.6569 Energy for replicate 26 = -15.9190 Energy for replicate 27 = -16.4959 Energy for replicate 28 = -19.6353 Energy for replicate 29 = -15.6947 Energy for replicate 30 = -32.4029 Total Energy of replicates = -462.9729 NEB RMS = 21.115124 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 43.000 TEMP(K) = 307.42 PRESS = 0.0 Etot = 154.0362 EKtot = 604.7972 EPtot = -450.7610 BOND = 206.8547 ANGLE = 351.4810 DIHED = 283.2158 1-4 NB = 77.5194 1-4 EEL = 1263.1083 VDWAALS = -10.6024 EELEC = -2138.0403 EGB = -484.2974 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.6887 Energy for replicate 3 = -18.0910 Energy for replicate 4 = -18.5940 Energy for replicate 5 = -17.8886 Energy for replicate 6 = -19.3056 Energy for replicate 7 = -20.7125 Energy for replicate 8 = -17.8951 Energy for replicate 9 = -19.8744 Energy for replicate 10 = -12.5516 Energy for replicate 11 = -14.5887 Energy for replicate 12 = -8.5437 Energy for replicate 13 = -10.6571 Energy for replicate 14 = -5.7117 Energy for replicate 15 = -10.2028 Energy for replicate 16 = -8.1680 Energy for replicate 17 = -13.3708 Energy for replicate 18 = -6.4938 Energy for replicate 19 = -4.9477 Energy for replicate 20 = -7.9357 Energy for replicate 21 = -9.4230 Energy for replicate 22 = -14.1583 Energy for replicate 23 = -14.7966 Energy for replicate 24 = -16.9511 Energy for replicate 25 = -16.3919 Energy for replicate 26 = -16.9711 Energy for replicate 27 = -20.0696 Energy for replicate 28 = -15.4265 Energy for replicate 29 = -11.1832 Energy for replicate 30 = -32.4029 Total Energy of replicates = -450.7610 NEB RMS = 21.345974 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 44.000 TEMP(K) = 292.31 PRESS = 0.0 Etot = 127.7100 EKtot = 575.0647 EPtot = -447.3547 BOND = 195.8564 ANGLE = 358.5463 DIHED = 278.4759 1-4 NB = 85.8762 1-4 EEL = 1273.2143 VDWAALS = -3.5137 EELEC = -2148.1266 EGB = -487.6835 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.6370 Energy for replicate 3 = -19.6820 Energy for replicate 4 = -20.9978 Energy for replicate 5 = -18.1871 Energy for replicate 6 = -12.4472 Energy for replicate 7 = -15.6145 Energy for replicate 8 = -18.4479 Energy for replicate 9 = -13.6522 Energy for replicate 10 = -16.2615 Energy for replicate 11 = -10.5870 Energy for replicate 12 = -9.8336 Energy for replicate 13 = -7.5605 Energy for replicate 14 = -6.8196 Energy for replicate 15 = -2.4074 Energy for replicate 16 = -10.5468 Energy for replicate 17 = -12.9927 Energy for replicate 18 = -15.3463 Energy for replicate 19 = -6.5088 Energy for replicate 20 = -13.6364 Energy for replicate 21 = -11.1884 Energy for replicate 22 = -16.8288 Energy for replicate 23 = -13.2386 Energy for replicate 24 = -14.3959 Energy for replicate 25 = -15.7942 Energy for replicate 26 = -11.3363 Energy for replicate 27 = -17.0013 Energy for replicate 28 = -14.5677 Energy for replicate 29 = -17.6688 Energy for replicate 30 = -32.4029 Total Energy of replicates = -447.3547 NEB RMS = 20.375773 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 45.000 TEMP(K) = 285.64 PRESS = 0.0 Etot = 80.5119 EKtot = 561.9540 EPtot = -481.4421 BOND = 189.2990 ANGLE = 340.1108 DIHED = 271.6359 1-4 NB = 82.0981 1-4 EEL = 1278.9633 VDWAALS = -4.6978 EELEC = -2152.0542 EGB = -486.7972 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.6921 Energy for replicate 3 = -21.6154 Energy for replicate 4 = -21.3661 Energy for replicate 5 = -19.4693 Energy for replicate 6 = -22.6196 Energy for replicate 7 = -22.1287 Energy for replicate 8 = -16.5449 Energy for replicate 9 = -13.8887 Energy for replicate 10 = -15.7142 Energy for replicate 11 = -13.3779 Energy for replicate 12 = -8.8606 Energy for replicate 13 = -9.1341 Energy for replicate 14 = -9.8484 Energy for replicate 15 = -5.0387 Energy for replicate 16 = -9.8009 Energy for replicate 17 = -12.9564 Energy for replicate 18 = -12.3922 Energy for replicate 19 = -10.2643 Energy for replicate 20 = -17.5598 Energy for replicate 21 = -17.2082 Energy for replicate 22 = -9.2456 Energy for replicate 23 = -12.2518 Energy for replicate 24 = -14.7218 Energy for replicate 25 = -13.9653 Energy for replicate 26 = -17.0038 Energy for replicate 27 = -20.9219 Energy for replicate 28 = -15.2035 Energy for replicate 29 = -11.4797 Energy for replicate 30 = -32.4029 Total Energy of replicates = -481.4421 NEB RMS = 20.506914 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 46.000 TEMP(K) = 295.23 PRESS = 0.0 Etot = 109.6504 EKtot = 580.8061 EPtot = -471.1556 BOND = 190.7720 ANGLE = 350.1739 DIHED = 275.2242 1-4 NB = 79.0646 1-4 EEL = 1273.7741 VDWAALS = -8.7448 EELEC = -2145.9953 EGB = -485.4244 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.7356 Energy for replicate 3 = -13.2432 Energy for replicate 4 = -14.6729 Energy for replicate 5 = -20.7762 Energy for replicate 6 = -21.1599 Energy for replicate 7 = -16.8325 Energy for replicate 8 = -13.9614 Energy for replicate 9 = -9.5935 Energy for replicate 10 = -14.2494 Energy for replicate 11 = -15.0603 Energy for replicate 12 = -5.7562 Energy for replicate 13 = -9.9283 Energy for replicate 14 = -4.8559 Energy for replicate 15 = -10.6299 Energy for replicate 16 = -6.7697 Energy for replicate 17 = -12.4129 Energy for replicate 18 = -12.6787 Energy for replicate 19 = -8.9463 Energy for replicate 20 = -15.1972 Energy for replicate 21 = -18.0944 Energy for replicate 22 = -19.4024 Energy for replicate 23 = -10.5627 Energy for replicate 24 = -18.7254 Energy for replicate 25 = -19.6459 Energy for replicate 26 = -21.1561 Energy for replicate 27 = -20.4742 Energy for replicate 28 = -17.4238 Energy for replicate 29 = -17.0421 Energy for replicate 30 = -32.4029 Total Energy of replicates = -471.1556 NEB RMS = 19.914626 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 47.000 TEMP(K) = 294.01 PRESS = 0.0 Etot = 134.8980 EKtot = 578.4055 EPtot = -443.5075 BOND = 205.8165 ANGLE = 344.7705 DIHED = 285.6197 1-4 NB = 84.3772 1-4 EEL = 1275.0411 VDWAALS = -10.0562 EELEC = -2140.3378 EGB = -488.7384 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.5650 Energy for replicate 3 = -15.5283 Energy for replicate 4 = -17.2031 Energy for replicate 5 = -16.0875 Energy for replicate 6 = -16.9121 Energy for replicate 7 = -13.4741 Energy for replicate 8 = -15.8704 Energy for replicate 9 = -15.6561 Energy for replicate 10 = -17.1719 Energy for replicate 11 = -2.8230 Energy for replicate 12 = -0.4639 Energy for replicate 13 = -8.7917 Energy for replicate 14 = -12.1509 Energy for replicate 15 = -5.2236 Energy for replicate 16 = -10.4298 Energy for replicate 17 = -8.0892 Energy for replicate 18 = -15.9541 Energy for replicate 19 = -12.5161 Energy for replicate 20 = -8.3445 Energy for replicate 21 = -18.4074 Energy for replicate 22 = -13.0409 Energy for replicate 23 = -12.6440 Energy for replicate 24 = -17.2575 Energy for replicate 25 = -16.9601 Energy for replicate 26 = -20.7081 Energy for replicate 27 = -15.3989 Energy for replicate 28 = -15.7529 Energy for replicate 29 = -14.9144 Energy for replicate 30 = -32.4029 Total Energy of replicates = -443.5075 NEB RMS = 21.054530 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 48.000 TEMP(K) = 305.40 PRESS = 0.0 Etot = 182.1503 EKtot = 600.8179 EPtot = -418.6676 BOND = 223.7060 ANGLE = 360.1854 DIHED = 290.5915 1-4 NB = 78.1787 1-4 EEL = 1265.3526 VDWAALS = -11.0332 EELEC = -2137.2189 EGB = -488.4296 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.6262 Energy for replicate 3 = -13.5959 Energy for replicate 4 = -19.3771 Energy for replicate 5 = -12.8464 Energy for replicate 6 = -18.1650 Energy for replicate 7 = -16.3105 Energy for replicate 8 = -17.2175 Energy for replicate 9 = -15.3385 Energy for replicate 10 = -16.5227 Energy for replicate 11 = -9.9561 Energy for replicate 12 = -9.1489 Energy for replicate 13 = -4.2826 Energy for replicate 14 = -4.8054 Energy for replicate 15 = -7.0193 Energy for replicate 16 = -1.2471 Energy for replicate 17 = -10.0736 Energy for replicate 18 = -10.8353 Energy for replicate 19 = -9.0146 Energy for replicate 20 = -14.2434 Energy for replicate 21 = -9.6541 Energy for replicate 22 = -10.4054 Energy for replicate 23 = -16.3232 Energy for replicate 24 = -16.7663 Energy for replicate 25 = -20.7679 Energy for replicate 26 = -14.4384 Energy for replicate 27 = -9.9160 Energy for replicate 28 = -13.1846 Energy for replicate 29 = -15.4177 Energy for replicate 30 = -32.4029 Total Energy of replicates = -418.6676 NEB RMS = 21.609652 ------------------------------------------------------------------------------ NSTEP = 29000 TIME(PS) = 49.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = 152.7615 EKtot = 589.9712 EPtot = -437.2097 BOND = 215.8421 ANGLE = 359.9251 DIHED = 281.5627 1-4 NB = 74.9357 1-4 EEL = 1270.7016 VDWAALS = -14.8922 EELEC = -2135.4365 EGB = -489.8482 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -11.3521 Energy for replicate 3 = -14.5672 Energy for replicate 4 = -22.0961 Energy for replicate 5 = -18.8905 Energy for replicate 6 = -22.5051 Energy for replicate 7 = -20.0602 Energy for replicate 8 = -14.3432 Energy for replicate 9 = -4.9610 Energy for replicate 10 = -13.3835 Energy for replicate 11 = -12.1227 Energy for replicate 12 = -7.1460 Energy for replicate 13 = -6.3864 Energy for replicate 14 = -9.4905 Energy for replicate 15 = -5.7969 Energy for replicate 16 = -8.2654 Energy for replicate 17 = -10.2063 Energy for replicate 18 = -0.9112 Energy for replicate 19 = -16.5004 Energy for replicate 20 = -12.3396 Energy for replicate 21 = -7.9630 Energy for replicate 22 = -16.6143 Energy for replicate 23 = -18.5446 Energy for replicate 24 = -18.4825 Energy for replicate 25 = -15.0549 Energy for replicate 26 = -17.3737 Energy for replicate 27 = -4.6894 Energy for replicate 28 = -21.3826 Energy for replicate 29 = -19.6123 Energy for replicate 30 = -32.4029 Total Energy of replicates = -437.2097 NEB RMS = 21.608323 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 50.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = 122.6479 EKtot = 591.4373 EPtot = -468.7893 BOND = 200.5046 ANGLE = 323.8040 DIHED = 283.8099 1-4 NB = 80.2919 1-4 EEL = 1277.9334 VDWAALS = -2.7316 EELEC = -2139.9910 EGB = -492.4105 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.5048 Energy for replicate 3 = -16.0918 Energy for replicate 4 = -20.2230 Energy for replicate 5 = -12.2626 Energy for replicate 6 = -17.9172 Energy for replicate 7 = -16.8522 Energy for replicate 8 = -12.0953 Energy for replicate 9 = -18.4761 Energy for replicate 10 = -18.0955 Energy for replicate 11 = -12.5142 Energy for replicate 12 = -8.2549 Energy for replicate 13 = -11.0496 Energy for replicate 14 = -9.4724 Energy for replicate 15 = -6.7357 Energy for replicate 16 = -4.3022 Energy for replicate 17 = -7.2934 Energy for replicate 18 = -15.3567 Energy for replicate 19 = -14.7028 Energy for replicate 20 = -15.2186 Energy for replicate 21 = -16.5959 Energy for replicate 22 = -19.3384 Energy for replicate 23 = -13.2271 Energy for replicate 24 = -16.5331 Energy for replicate 25 = -12.9620 Energy for replicate 26 = -15.1694 Energy for replicate 27 = -16.5941 Energy for replicate 28 = -20.7248 Energy for replicate 29 = -15.0575 Energy for replicate 30 = -32.4029 Total Energy of replicates = -468.7893 NEB RMS = 20.845578 ------------------------------------------------------------------------------ NSTEP = 31000 TIME(PS) = 51.000 TEMP(K) = 306.08 PRESS = 0.0 Etot = 168.7967 EKtot = 602.1655 EPtot = -433.3688 BOND = 242.3161 ANGLE = 336.0507 DIHED = 271.9162 1-4 NB = 81.0857 1-4 EEL = 1268.3688 VDWAALS = -12.6423 EELEC = -2118.6533 EGB = -501.8107 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.8213 Energy for replicate 3 = -18.5383 Energy for replicate 4 = -11.8414 Energy for replicate 5 = -19.5251 Energy for replicate 6 = -17.7331 Energy for replicate 7 = -13.2855 Energy for replicate 8 = -9.4721 Energy for replicate 9 = -15.9954 Energy for replicate 10 = -9.6321 Energy for replicate 11 = -13.3818 Energy for replicate 12 = -10.3962 Energy for replicate 13 = -9.4600 Energy for replicate 14 = -8.8751 Energy for replicate 15 = -8.6966 Energy for replicate 16 = -10.3282 Energy for replicate 17 = -6.8639 Energy for replicate 18 = -14.4098 Energy for replicate 19 = -14.7146 Energy for replicate 20 = -10.7616 Energy for replicate 21 = -14.9396 Energy for replicate 22 = -12.7105 Energy for replicate 23 = -13.6141 Energy for replicate 24 = -13.4119 Energy for replicate 25 = -19.9512 Energy for replicate 26 = -13.5994 Energy for replicate 27 = -11.3173 Energy for replicate 28 = -13.3983 Energy for replicate 29 = -14.5264 Energy for replicate 30 = -32.4029 Total Energy of replicates = -433.3688 NEB RMS = 21.938866 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 52.000 TEMP(K) = 316.10 PRESS = 0.0 Etot = 140.5948 EKtot = 621.8678 EPtot = -481.2730 BOND = 194.7724 ANGLE = 334.4098 DIHED = 275.3568 1-4 NB = 80.5469 1-4 EEL = 1276.3934 VDWAALS = -17.7738 EELEC = -2126.7521 EGB = -498.2263 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.8947 Energy for replicate 3 = -15.9753 Energy for replicate 4 = -19.1576 Energy for replicate 5 = -19.4163 Energy for replicate 6 = -16.4226 Energy for replicate 7 = -18.8956 Energy for replicate 8 = -18.5083 Energy for replicate 9 = -18.1234 Energy for replicate 10 = -11.4368 Energy for replicate 11 = -9.6297 Energy for replicate 12 = -11.7006 Energy for replicate 13 = -14.1903 Energy for replicate 14 = -11.9817 Energy for replicate 15 = -13.9971 Energy for replicate 16 = -2.8097 Energy for replicate 17 = -11.7029 Energy for replicate 18 = -12.1267 Energy for replicate 19 = -14.8389 Energy for replicate 20 = -15.1155 Energy for replicate 21 = -15.1710 Energy for replicate 22 = -13.2478 Energy for replicate 23 = -19.5794 Energy for replicate 24 = -8.9963 Energy for replicate 25 = -15.9730 Energy for replicate 26 = -14.4277 Energy for replicate 27 = -13.3365 Energy for replicate 28 = -17.4393 Energy for replicate 29 = -20.0098 Energy for replicate 30 = -32.4029 Total Energy of replicates = -481.2730 NEB RMS = 20.710329 ------------------------------------------------------------------------------ NSTEP = 33000 TIME(PS) = 53.000 TEMP(K) = 316.15 PRESS = 0.0 Etot = 129.3667 EKtot = 621.9717 EPtot = -492.6051 BOND = 186.7733 ANGLE = 322.8157 DIHED = 282.3769 1-4 NB = 78.3036 1-4 EEL = 1270.7463 VDWAALS = -7.6754 EELEC = -2137.6229 EGB = -488.3226 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.8031 Energy for replicate 3 = -22.0922 Energy for replicate 4 = -18.2067 Energy for replicate 5 = -19.3455 Energy for replicate 6 = -21.4610 Energy for replicate 7 = -19.4370 Energy for replicate 8 = -13.3426 Energy for replicate 9 = -9.5076 Energy for replicate 10 = -10.4942 Energy for replicate 11 = -14.6319 Energy for replicate 12 = -13.8847 Energy for replicate 13 = -12.6569 Energy for replicate 14 = -6.2297 Energy for replicate 15 = -14.2862 Energy for replicate 16 = -5.6981 Energy for replicate 17 = -14.0687 Energy for replicate 18 = -8.7384 Energy for replicate 19 = -15.4715 Energy for replicate 20 = -11.9683 Energy for replicate 21 = -12.5857 Energy for replicate 22 = -10.8243 Energy for replicate 23 = -16.5518 Energy for replicate 24 = -19.0291 Energy for replicate 25 = -19.9651 Energy for replicate 26 = -18.8919 Energy for replicate 27 = -19.1770 Energy for replicate 28 = -19.8817 Energy for replicate 29 = -24.2058 Energy for replicate 30 = -32.4029 Total Energy of replicates = -492.6051 NEB RMS = 19.987215 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 54.000 TEMP(K) = 296.65 PRESS = 0.0 Etot = 131.2622 EKtot = 583.5967 EPtot = -452.3345 BOND = 213.8149 ANGLE = 334.3414 DIHED = 275.9225 1-4 NB = 79.6858 1-4 EEL = 1279.4901 VDWAALS = -14.5835 EELEC = -2126.2759 EGB = -494.7299 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.9254 Energy for replicate 3 = -13.5919 Energy for replicate 4 = -15.4136 Energy for replicate 5 = -19.2837 Energy for replicate 6 = -20.8290 Energy for replicate 7 = -14.4012 Energy for replicate 8 = -17.7446 Energy for replicate 9 = -17.4482 Energy for replicate 10 = -7.7175 Energy for replicate 11 = -19.3213 Energy for replicate 12 = -12.9500 Energy for replicate 13 = -11.2385 Energy for replicate 14 = -2.9211 Energy for replicate 15 = -7.7660 Energy for replicate 16 = -5.1630 Energy for replicate 17 = -9.3629 Energy for replicate 18 = -8.7551 Energy for replicate 19 = -9.0019 Energy for replicate 20 = -16.0858 Energy for replicate 21 = -14.2554 Energy for replicate 22 = -17.2236 Energy for replicate 23 = -18.8169 Energy for replicate 24 = -13.0744 Energy for replicate 25 = -12.8535 Energy for replicate 26 = -14.9661 Energy for replicate 27 = -18.6329 Energy for replicate 28 = -16.1687 Energy for replicate 29 = -16.2541 Energy for replicate 30 = -32.4029 Total Energy of replicates = -452.3345 NEB RMS = 21.205815 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 55.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = 125.0979 EKtot = 589.7514 EPtot = -464.6534 BOND = 194.6785 ANGLE = 325.1302 DIHED = 291.2143 1-4 NB = 84.8632 1-4 EEL = 1292.8810 VDWAALS = -12.2041 EELEC = -2148.9181 EGB = -492.2983 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.2975 Energy for replicate 3 = -19.1027 Energy for replicate 4 = -14.5770 Energy for replicate 5 = -17.0005 Energy for replicate 6 = -19.8570 Energy for replicate 7 = -13.4023 Energy for replicate 8 = -16.5080 Energy for replicate 9 = -15.9154 Energy for replicate 10 = -17.2981 Energy for replicate 11 = -15.8766 Energy for replicate 12 = -11.9942 Energy for replicate 13 = -15.4017 Energy for replicate 14 = -9.7695 Energy for replicate 15 = -9.7667 Energy for replicate 16 = -6.2592 Energy for replicate 17 = -8.6597 Energy for replicate 18 = -10.3925 Energy for replicate 19 = -11.7442 Energy for replicate 20 = -10.1773 Energy for replicate 21 = -11.6370 Energy for replicate 22 = -18.6970 Energy for replicate 23 = -15.1123 Energy for replicate 24 = -18.0579 Energy for replicate 25 = -14.6984 Energy for replicate 26 = -18.7503 Energy for replicate 27 = -9.2313 Energy for replicate 28 = -13.7455 Energy for replicate 29 = -17.5555 Energy for replicate 30 = -32.4029 Total Energy of replicates = -464.6534 NEB RMS = 20.588870 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 56.000 TEMP(K) = 307.16 PRESS = 0.0 Etot = 151.2914 EKtot = 604.2824 EPtot = -452.9910 BOND = 218.8206 ANGLE = 330.4608 DIHED = 287.9401 1-4 NB = 76.8451 1-4 EEL = 1266.0634 VDWAALS = -17.7270 EELEC = -2122.8103 EGB = -492.5836 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.1616 Energy for replicate 3 = -16.5989 Energy for replicate 4 = -18.7907 Energy for replicate 5 = -16.0544 Energy for replicate 6 = -14.4429 Energy for replicate 7 = -20.2571 Energy for replicate 8 = -17.1006 Energy for replicate 9 = -16.3300 Energy for replicate 10 = -13.1726 Energy for replicate 11 = -17.1157 Energy for replicate 12 = -15.0624 Energy for replicate 13 = -11.1671 Energy for replicate 14 = -5.0956 Energy for replicate 15 = -7.7872 Energy for replicate 16 = -10.9051 Energy for replicate 17 = -7.5090 Energy for replicate 18 = -6.9798 Energy for replicate 19 = -11.5751 Energy for replicate 20 = -10.5695 Energy for replicate 21 = -11.3179 Energy for replicate 22 = -9.6625 Energy for replicate 23 = -13.6958 Energy for replicate 24 = -16.2238 Energy for replicate 25 = -17.9477 Energy for replicate 26 = -15.6223 Energy for replicate 27 = -16.1328 Energy for replicate 28 = -15.8825 Energy for replicate 29 = -14.6622 Energy for replicate 30 = -32.4029 Total Energy of replicates = -452.9910 NEB RMS = 20.940605 ------------------------------------------------------------------------------ NSTEP = 37000 TIME(PS) = 57.000 TEMP(K) = 294.61 PRESS = 0.0 Etot = 119.8188 EKtot = 579.6010 EPtot = -459.7822 BOND = 213.7857 ANGLE = 327.6963 DIHED = 286.4786 1-4 NB = 82.8125 1-4 EEL = 1262.2816 VDWAALS = -17.6176 EELEC = -2119.6689 EGB = -495.5505 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.5738 Energy for replicate 3 = -16.1512 Energy for replicate 4 = -14.5584 Energy for replicate 5 = -18.0729 Energy for replicate 6 = -16.8713 Energy for replicate 7 = -19.7461 Energy for replicate 8 = -21.6872 Energy for replicate 9 = -16.1482 Energy for replicate 10 = -11.7422 Energy for replicate 11 = -9.8799 Energy for replicate 12 = -10.9223 Energy for replicate 13 = -5.9734 Energy for replicate 14 = -11.2744 Energy for replicate 15 = -10.7008 Energy for replicate 16 = -2.4487 Energy for replicate 17 = -2.2039 Energy for replicate 18 = -12.6100 Energy for replicate 19 = -15.0749 Energy for replicate 20 = -11.7474 Energy for replicate 21 = -19.5832 Energy for replicate 22 = -17.1505 Energy for replicate 23 = -17.7011 Energy for replicate 24 = -9.0504 Energy for replicate 25 = -11.5174 Energy for replicate 26 = -16.6041 Energy for replicate 27 = -16.7046 Energy for replicate 28 = -15.1909 Energy for replicate 29 = -23.7245 Energy for replicate 30 = -32.4029 Total Energy of replicates = -459.7822 NEB RMS = 21.800905 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 58.000 TEMP(K) = 308.62 PRESS = 0.0 Etot = 148.1530 EKtot = 607.1640 EPtot = -459.0111 BOND = 191.2314 ANGLE = 329.9749 DIHED = 294.5200 1-4 NB = 83.3380 1-4 EEL = 1283.7988 VDWAALS = -12.9142 EELEC = -2136.4751 EGB = -492.4848 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.6814 Energy for replicate 3 = -18.0996 Energy for replicate 4 = -20.7581 Energy for replicate 5 = -13.0408 Energy for replicate 6 = -20.7514 Energy for replicate 7 = -16.9010 Energy for replicate 8 = -14.5891 Energy for replicate 9 = -19.9142 Energy for replicate 10 = -11.2379 Energy for replicate 11 = -11.2837 Energy for replicate 12 = -14.0741 Energy for replicate 13 = -10.5316 Energy for replicate 14 = -7.6220 Energy for replicate 15 = -0.9895 Energy for replicate 16 = -3.8291 Energy for replicate 17 = -13.5248 Energy for replicate 18 = -15.0871 Energy for replicate 19 = -6.7757 Energy for replicate 20 = -13.4650 Energy for replicate 21 = -14.5889 Energy for replicate 22 = -18.4057 Energy for replicate 23 = -13.2789 Energy for replicate 24 = -15.1015 Energy for replicate 25 = -15.1759 Energy for replicate 26 = -15.6001 Energy for replicate 27 = -17.6609 Energy for replicate 28 = -13.4447 Energy for replicate 29 = -21.4300 Energy for replicate 30 = -32.4029 Total Energy of replicates = -459.0111 NEB RMS = 20.423678 ------------------------------------------------------------------------------ NSTEP = 39000 TIME(PS) = 59.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = 131.4711 EKtot = 590.3230 EPtot = -458.8519 BOND = 217.3283 ANGLE = 308.9810 DIHED = 298.2005 1-4 NB = 81.3660 1-4 EEL = 1274.3761 VDWAALS = -13.9003 EELEC = -2126.8199 EGB = -498.3836 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.7215 Energy for replicate 3 = -20.2161 Energy for replicate 4 = -17.9999 Energy for replicate 5 = -21.4253 Energy for replicate 6 = -17.9088 Energy for replicate 7 = -13.6103 Energy for replicate 8 = -15.9352 Energy for replicate 9 = -10.9417 Energy for replicate 10 = -19.0684 Energy for replicate 11 = -10.3492 Energy for replicate 12 = -9.8791 Energy for replicate 13 = -10.3859 Energy for replicate 14 = -9.7573 Energy for replicate 15 = -7.8543 Energy for replicate 16 = -9.4622 Energy for replicate 17 = -12.0732 Energy for replicate 18 = -13.4689 Energy for replicate 19 = -6.7954 Energy for replicate 20 = -15.0433 Energy for replicate 21 = -17.4851 Energy for replicate 22 = -14.3173 Energy for replicate 23 = -12.0297 Energy for replicate 24 = -14.1507 Energy for replicate 25 = -17.8815 Energy for replicate 26 = -9.4913 Energy for replicate 27 = -18.1862 Energy for replicate 28 = -17.5480 Energy for replicate 29 = -11.6980 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.8519 NEB RMS = 20.796759 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 60.000 TEMP(K) = 317.45 PRESS = 0.0 Etot = 148.6793 EKtot = 624.5257 EPtot = -475.8464 BOND = 193.9438 ANGLE = 320.1881 DIHED = 295.1102 1-4 NB = 81.1485 1-4 EEL = 1279.4206 VDWAALS = -12.5740 EELEC = -2141.1375 EGB = -491.9460 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.9211 Energy for replicate 3 = -16.3943 Energy for replicate 4 = -20.8842 Energy for replicate 5 = -21.6860 Energy for replicate 6 = -16.7884 Energy for replicate 7 = -19.1468 Energy for replicate 8 = -19.2639 Energy for replicate 9 = -16.5499 Energy for replicate 10 = -15.6617 Energy for replicate 11 = -12.1975 Energy for replicate 12 = -15.0977 Energy for replicate 13 = -8.8787 Energy for replicate 14 = -8.1250 Energy for replicate 15 = -11.0149 Energy for replicate 16 = -8.8147 Energy for replicate 17 = -3.3685 Energy for replicate 18 = -12.4977 Energy for replicate 19 = -14.1088 Energy for replicate 20 = -16.7037 Energy for replicate 21 = -13.6709 Energy for replicate 22 = -16.3591 Energy for replicate 23 = -14.1752 Energy for replicate 24 = -20.3159 Energy for replicate 25 = -16.5412 Energy for replicate 26 = -9.9224 Energy for replicate 27 = -14.0149 Energy for replicate 28 = -16.4550 Energy for replicate 29 = -16.1200 Energy for replicate 30 = -32.4029 Total Energy of replicates = -475.8464 NEB RMS = 20.242598 ------------------------------------------------------------------------------ NSTEP = 41000 TIME(PS) = 61.000 TEMP(K) = 307.48 PRESS = 0.0 Etot = 150.7501 EKtot = 604.9201 EPtot = -454.1700 BOND = 200.7930 ANGLE = 331.7678 DIHED = 292.5403 1-4 NB = 85.4280 1-4 EEL = 1273.9708 VDWAALS = -10.9321 EELEC = -2139.9437 EGB = -487.7942 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.4481 Energy for replicate 3 = -16.9604 Energy for replicate 4 = -9.8578 Energy for replicate 5 = -19.2034 Energy for replicate 6 = -13.5966 Energy for replicate 7 = -17.4460 Energy for replicate 8 = -15.0775 Energy for replicate 9 = -12.6260 Energy for replicate 10 = -12.8313 Energy for replicate 11 = -12.7576 Energy for replicate 12 = -5.2343 Energy for replicate 13 = -10.5010 Energy for replicate 14 = -11.3907 Energy for replicate 15 = -6.9898 Energy for replicate 16 = -6.4787 Energy for replicate 17 = -6.5516 Energy for replicate 18 = -11.1275 Energy for replicate 19 = -14.9909 Energy for replicate 20 = -14.8301 Energy for replicate 21 = -16.0794 Energy for replicate 22 = -12.5745 Energy for replicate 23 = -11.9195 Energy for replicate 24 = -22.2495 Energy for replicate 25 = -20.0158 Energy for replicate 26 = -14.7969 Energy for replicate 27 = -13.8503 Energy for replicate 28 = -20.3385 Energy for replicate 29 = -18.2783 Energy for replicate 30 = -32.4029 Total Energy of replicates = -454.1700 NEB RMS = 20.953088 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 62.000 TEMP(K) = 295.77 PRESS = 0.0 Etot = 128.0316 EKtot = 581.8686 EPtot = -453.8370 BOND = 195.6055 ANGLE = 334.3109 DIHED = 295.5248 1-4 NB = 78.2105 1-4 EEL = 1280.6703 VDWAALS = -11.4109 EELEC = -2140.5342 EGB = -486.2139 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.7795 Energy for replicate 3 = -12.4668 Energy for replicate 4 = -18.8607 Energy for replicate 5 = -17.8317 Energy for replicate 6 = -18.4257 Energy for replicate 7 = -17.7074 Energy for replicate 8 = -16.1067 Energy for replicate 9 = -17.9713 Energy for replicate 10 = -8.1454 Energy for replicate 11 = -10.9267 Energy for replicate 12 = -9.5972 Energy for replicate 13 = -8.1796 Energy for replicate 14 = -6.8777 Energy for replicate 15 = -10.2868 Energy for replicate 16 = -7.2348 Energy for replicate 17 = -9.2260 Energy for replicate 18 = -10.8942 Energy for replicate 19 = -15.7679 Energy for replicate 20 = -17.4118 Energy for replicate 21 = -15.7027 Energy for replicate 22 = -15.0238 Energy for replicate 23 = -9.6407 Energy for replicate 24 = -15.2947 Energy for replicate 25 = -16.2666 Energy for replicate 26 = -16.9549 Energy for replicate 27 = -16.6217 Energy for replicate 28 = -17.7978 Energy for replicate 29 = -11.6680 Energy for replicate 30 = -32.4029 Total Energy of replicates = -453.8370 NEB RMS = 20.742194 ------------------------------------------------------------------------------ NSTEP = 43000 TIME(PS) = 63.000 TEMP(K) = 293.57 PRESS = 0.0 Etot = 143.7764 EKtot = 577.5500 EPtot = -433.7736 BOND = 200.0581 ANGLE = 358.2839 DIHED = 284.5929 1-4 NB = 87.3051 1-4 EEL = 1273.2990 VDWAALS = -7.7235 EELEC = -2143.8255 EGB = -485.7637 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -10.7677 Energy for replicate 3 = -17.5965 Energy for replicate 4 = -17.0329 Energy for replicate 5 = -7.9101 Energy for replicate 6 = -21.2848 Energy for replicate 7 = -19.1311 Energy for replicate 8 = -11.6888 Energy for replicate 9 = -14.5470 Energy for replicate 10 = -10.9217 Energy for replicate 11 = -14.2876 Energy for replicate 12 = -9.9596 Energy for replicate 13 = -11.8385 Energy for replicate 14 = -3.2642 Energy for replicate 15 = -9.0138 Energy for replicate 16 = -1.4822 Energy for replicate 17 = -12.6704 Energy for replicate 18 = -10.6937 Energy for replicate 19 = -14.9044 Energy for replicate 20 = -13.9532 Energy for replicate 21 = -17.8433 Energy for replicate 22 = -12.7211 Energy for replicate 23 = -14.1409 Energy for replicate 24 = -17.3006 Energy for replicate 25 = -8.5811 Energy for replicate 26 = -10.2013 Energy for replicate 27 = -14.8722 Energy for replicate 28 = -18.9111 Energy for replicate 29 = -20.0856 Energy for replicate 30 = -32.4029 Total Energy of replicates = -433.7736 NEB RMS = 21.275977 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 64.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = 128.1029 EKtot = 593.4858 EPtot = -465.3829 BOND = 199.7392 ANGLE = 337.4610 DIHED = 289.5284 1-4 NB = 82.1187 1-4 EEL = 1268.7089 VDWAALS = -13.6774 EELEC = -2141.3027 EGB = -487.9589 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.2912 Energy for replicate 3 = -20.0113 Energy for replicate 4 = -21.6389 Energy for replicate 5 = -20.3688 Energy for replicate 6 = -21.5808 Energy for replicate 7 = -22.6919 Energy for replicate 8 = -14.0055 Energy for replicate 9 = -15.6364 Energy for replicate 10 = -11.4196 Energy for replicate 11 = -11.5838 Energy for replicate 12 = -4.6217 Energy for replicate 13 = -10.5108 Energy for replicate 14 = -4.8694 Energy for replicate 15 = -8.1609 Energy for replicate 16 = -9.3002 Energy for replicate 17 = -7.0663 Energy for replicate 18 = -5.1965 Energy for replicate 19 = -10.5712 Energy for replicate 20 = -14.5729 Energy for replicate 21 = -14.8891 Energy for replicate 22 = -17.4695 Energy for replicate 23 = -20.5215 Energy for replicate 24 = -16.0159 Energy for replicate 25 = -15.8856 Energy for replicate 26 = -16.1389 Energy for replicate 27 = -12.9067 Energy for replicate 28 = -18.4227 Energy for replicate 29 = -18.8666 Energy for replicate 30 = -32.4029 Total Energy of replicates = -465.3829 NEB RMS = 20.416657 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 65.000 TEMP(K) = 312.79 PRESS = 0.0 Etot = 143.3715 EKtot = 615.3632 EPtot = -471.9917 BOND = 193.6346 ANGLE = 333.1080 DIHED = 289.0880 1-4 NB = 84.4606 1-4 EEL = 1263.9624 VDWAALS = -14.5077 EELEC = -2131.9099 EGB = -489.8276 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.0676 Energy for replicate 3 = -14.9956 Energy for replicate 4 = -24.1318 Energy for replicate 5 = -19.1367 Energy for replicate 6 = -19.4564 Energy for replicate 7 = -20.3626 Energy for replicate 8 = -12.2850 Energy for replicate 9 = -17.7128 Energy for replicate 10 = -14.6918 Energy for replicate 11 = -12.6660 Energy for replicate 12 = -13.7277 Energy for replicate 13 = -10.5557 Energy for replicate 14 = -5.6457 Energy for replicate 15 = -1.1678 Energy for replicate 16 = -6.0391 Energy for replicate 17 = -4.4690 Energy for replicate 18 = -14.3762 Energy for replicate 19 = -16.9911 Energy for replicate 20 = -18.0010 Energy for replicate 21 = -16.3907 Energy for replicate 22 = -18.3947 Energy for replicate 23 = -11.6157 Energy for replicate 24 = -19.0257 Energy for replicate 25 = -14.3414 Energy for replicate 26 = -13.7738 Energy for replicate 27 = -15.1108 Energy for replicate 28 = -15.4305 Energy for replicate 29 = -15.2606 Energy for replicate 30 = -32.4029 Total Energy of replicates = -471.9917 NEB RMS = 20.575241 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 66.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = 132.1499 EKtot = 590.5235 EPtot = -458.3736 BOND = 197.3965 ANGLE = 350.0715 DIHED = 287.8286 1-4 NB = 79.2553 1-4 EEL = 1270.9303 VDWAALS = -20.2253 EELEC = -2131.9908 EGB = -491.6397 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.8010 Energy for replicate 3 = -12.7877 Energy for replicate 4 = -17.1403 Energy for replicate 5 = -13.6961 Energy for replicate 6 = -17.9807 Energy for replicate 7 = -13.7827 Energy for replicate 8 = -15.5881 Energy for replicate 9 = -17.8986 Energy for replicate 10 = -18.0114 Energy for replicate 11 = -14.3839 Energy for replicate 12 = -15.8874 Energy for replicate 13 = -10.1257 Energy for replicate 14 = -11.3475 Energy for replicate 15 = -6.6109 Energy for replicate 16 = -4.6526 Energy for replicate 17 = -11.5524 Energy for replicate 18 = -12.0602 Energy for replicate 19 = -12.0863 Energy for replicate 20 = -11.6317 Energy for replicate 21 = -16.5451 Energy for replicate 22 = -16.7476 Energy for replicate 23 = -19.8914 Energy for replicate 24 = -12.1139 Energy for replicate 25 = -6.9376 Energy for replicate 26 = -17.6408 Energy for replicate 27 = -16.2632 Energy for replicate 28 = -18.1398 Energy for replicate 29 = -16.9008 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.3736 NEB RMS = 20.741246 ------------------------------------------------------------------------------ NSTEP = 47000 TIME(PS) = 67.000 TEMP(K) = 310.70 PRESS = 0.0 Etot = 154.4693 EKtot = 611.2466 EPtot = -456.7773 BOND = 201.1342 ANGLE = 350.8882 DIHED = 288.1069 1-4 NB = 82.5838 1-4 EEL = 1261.7579 VDWAALS = -14.8934 EELEC = -2139.6454 EGB = -486.7095 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.9088 Energy for replicate 3 = -12.5934 Energy for replicate 4 = -17.4214 Energy for replicate 5 = -15.3655 Energy for replicate 6 = -19.2577 Energy for replicate 7 = -19.4067 Energy for replicate 8 = -13.9292 Energy for replicate 9 = -16.2434 Energy for replicate 10 = -14.6131 Energy for replicate 11 = -12.2808 Energy for replicate 12 = -12.6245 Energy for replicate 13 = -9.6481 Energy for replicate 14 = -10.1737 Energy for replicate 15 = -5.8321 Energy for replicate 16 = -9.6813 Energy for replicate 17 = -2.2283 Energy for replicate 18 = -8.0527 Energy for replicate 19 = -9.2554 Energy for replicate 20 = -15.1104 Energy for replicate 21 = -17.1498 Energy for replicate 22 = -19.2723 Energy for replicate 23 = -14.1658 Energy for replicate 24 = -20.5230 Energy for replicate 25 = -13.5585 Energy for replicate 26 = -16.5035 Energy for replicate 27 = -17.4565 Energy for replicate 28 = -17.6006 Energy for replicate 29 = -16.7526 Energy for replicate 30 = -32.4029 Total Energy of replicates = -456.7773 NEB RMS = 21.118633 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 68.000 TEMP(K) = 308.24 PRESS = 0.0 Etot = 133.3527 EKtot = 606.4059 EPtot = -473.0531 BOND = 205.7275 ANGLE = 317.0795 DIHED = 292.9309 1-4 NB = 80.1284 1-4 EEL = 1268.0289 VDWAALS = -18.6901 EELEC = -2130.8733 EGB = -487.3850 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.4345 Energy for replicate 3 = -17.3212 Energy for replicate 4 = -19.5255 Energy for replicate 5 = -19.6631 Energy for replicate 6 = -20.6555 Energy for replicate 7 = -19.8601 Energy for replicate 8 = -17.9629 Energy for replicate 9 = -14.8544 Energy for replicate 10 = -20.0933 Energy for replicate 11 = -14.6435 Energy for replicate 12 = -15.7822 Energy for replicate 13 = -9.8901 Energy for replicate 14 = -2.1550 Energy for replicate 15 = -13.2011 Energy for replicate 16 = -5.8665 Energy for replicate 17 = -9.0061 Energy for replicate 18 = -4.5853 Energy for replicate 19 = -8.7686 Energy for replicate 20 = -17.2609 Energy for replicate 21 = -15.6682 Energy for replicate 22 = -13.3990 Energy for replicate 23 = -19.8492 Energy for replicate 24 = -15.1781 Energy for replicate 25 = -15.1985 Energy for replicate 26 = -12.1659 Energy for replicate 27 = -10.5447 Energy for replicate 28 = -16.2419 Energy for replicate 29 = -18.1096 Energy for replicate 30 = -32.4029 Total Energy of replicates = -473.0531 NEB RMS = 20.619329 ------------------------------------------------------------------------------ NSTEP = 49000 TIME(PS) = 69.000 TEMP(K) = 305.92 PRESS = 0.0 Etot = 143.0128 EKtot = 601.8484 EPtot = -458.8356 BOND = 219.5635 ANGLE = 334.3521 DIHED = 286.3777 1-4 NB = 76.2278 1-4 EEL = 1253.5222 VDWAALS = -20.8920 EELEC = -2116.1545 EGB = -491.8325 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.9004 Energy for replicate 3 = -13.1993 Energy for replicate 4 = -14.8714 Energy for replicate 5 = -18.1879 Energy for replicate 6 = -16.3795 Energy for replicate 7 = -16.5693 Energy for replicate 8 = -14.2339 Energy for replicate 9 = -9.8255 Energy for replicate 10 = -17.3901 Energy for replicate 11 = -12.3114 Energy for replicate 12 = -12.5319 Energy for replicate 13 = -17.1564 Energy for replicate 14 = -9.1154 Energy for replicate 15 = -10.1304 Energy for replicate 16 = -5.6712 Energy for replicate 17 = -11.7399 Energy for replicate 18 = -7.5683 Energy for replicate 19 = -12.6510 Energy for replicate 20 = -8.3428 Energy for replicate 21 = -14.7343 Energy for replicate 22 = -17.2474 Energy for replicate 23 = -16.4081 Energy for replicate 24 = -17.8531 Energy for replicate 25 = -14.1233 Energy for replicate 26 = -15.8732 Energy for replicate 27 = -15.9963 Energy for replicate 28 = -16.7323 Energy for replicate 29 = -17.9232 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.8356 NEB RMS = 21.421784 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 70.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = 137.5626 EKtot = 593.2668 EPtot = -455.7043 BOND = 217.9616 ANGLE = 340.5770 DIHED = 290.2094 1-4 NB = 75.5936 1-4 EEL = 1270.2436 VDWAALS = -28.0512 EELEC = -2129.1969 EGB = -493.0415 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -15.4459 Energy for replicate 3 = -19.9987 Energy for replicate 4 = -18.5305 Energy for replicate 5 = -19.1898 Energy for replicate 6 = -12.9135 Energy for replicate 7 = -21.4055 Energy for replicate 8 = -11.1644 Energy for replicate 9 = -15.0625 Energy for replicate 10 = -16.2657 Energy for replicate 11 = -11.6028 Energy for replicate 12 = -12.1820 Energy for replicate 13 = -13.2127 Energy for replicate 14 = -9.8359 Energy for replicate 15 = -11.1070 Energy for replicate 16 = -7.7159 Energy for replicate 17 = -6.4408 Energy for replicate 18 = -7.9228 Energy for replicate 19 = -12.8240 Energy for replicate 20 = -14.5789 Energy for replicate 21 = -17.4127 Energy for replicate 22 = -14.9599 Energy for replicate 23 = -18.8947 Energy for replicate 24 = -16.4548 Energy for replicate 25 = -14.8314 Energy for replicate 26 = -11.1926 Energy for replicate 27 = -17.6100 Energy for replicate 28 = -14.5581 Energy for replicate 29 = -6.2227 Energy for replicate 30 = -32.4029 Total Energy of replicates = -455.7043 NEB RMS = 20.791399 ------------------------------------------------------------------------------ NSTEP = 51000 TIME(PS) = 71.000 TEMP(K) = 307.18 PRESS = 0.0 Etot = 134.2991 EKtot = 604.3229 EPtot = -470.0238 BOND = 217.8912 ANGLE = 322.8908 DIHED = 290.2806 1-4 NB = 78.4064 1-4 EEL = 1259.6562 VDWAALS = -23.2872 EELEC = -2127.8567 EGB = -488.0051 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -23.3479 Energy for replicate 3 = -19.6459 Energy for replicate 4 = -12.4428 Energy for replicate 5 = -15.6077 Energy for replicate 6 = -17.0485 Energy for replicate 7 = -15.8685 Energy for replicate 8 = -22.9051 Energy for replicate 9 = -15.7652 Energy for replicate 10 = -14.3839 Energy for replicate 11 = -13.8922 Energy for replicate 12 = -7.3529 Energy for replicate 13 = -10.5410 Energy for replicate 14 = -5.8703 Energy for replicate 15 = -5.1074 Energy for replicate 16 = -10.7858 Energy for replicate 17 = -10.8082 Energy for replicate 18 = -10.1774 Energy for replicate 19 = -12.0969 Energy for replicate 20 = -19.3334 Energy for replicate 21 = -13.3206 Energy for replicate 22 = -17.2228 Energy for replicate 23 = -16.5549 Energy for replicate 24 = -18.8299 Energy for replicate 25 = -15.3513 Energy for replicate 26 = -14.7810 Energy for replicate 27 = -8.7526 Energy for replicate 28 = -15.0216 Energy for replicate 29 = -21.0399 Energy for replicate 30 = -32.4029 Total Energy of replicates = -470.0238 NEB RMS = 20.969127 ------------------------------------------------------------------------------ NSTEP = 52000 TIME(PS) = 72.000 TEMP(K) = 294.13 PRESS = 0.0 Etot = 118.9235 EKtot = 578.6556 EPtot = -459.7321 BOND = 204.9091 ANGLE = 332.7318 DIHED = 291.2198 1-4 NB = 84.6102 1-4 EEL = 1265.1307 VDWAALS = -23.0240 EELEC = -2124.1534 EGB = -491.1563 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.6296 Energy for replicate 3 = -15.9033 Energy for replicate 4 = -17.6741 Energy for replicate 5 = -17.5717 Energy for replicate 6 = -15.5882 Energy for replicate 7 = -18.4785 Energy for replicate 8 = -22.4992 Energy for replicate 9 = -13.0882 Energy for replicate 10 = -21.0345 Energy for replicate 11 = -10.8691 Energy for replicate 12 = -16.9989 Energy for replicate 13 = -9.1438 Energy for replicate 14 = -3.5383 Energy for replicate 15 = -6.7230 Energy for replicate 16 = -10.2944 Energy for replicate 17 = -11.7434 Energy for replicate 18 = -5.1202 Energy for replicate 19 = -8.0490 Energy for replicate 20 = -8.5752 Energy for replicate 21 = -14.4399 Energy for replicate 22 = -13.6790 Energy for replicate 23 = -14.1156 Energy for replicate 24 = -18.6913 Energy for replicate 25 = -19.9143 Energy for replicate 26 = -16.3981 Energy for replicate 27 = -15.4473 Energy for replicate 28 = -16.1671 Energy for replicate 29 = -17.1886 Energy for replicate 30 = -32.4029 Total Energy of replicates = -459.7321 NEB RMS = 20.414198 ------------------------------------------------------------------------------ NSTEP = 53000 TIME(PS) = 73.000 TEMP(K) = 315.36 PRESS = 0.0 Etot = 170.4167 EKtot = 620.4214 EPtot = -450.0047 BOND = 211.7330 ANGLE = 337.5058 DIHED = 295.0407 1-4 NB = 81.7915 1-4 EEL = 1268.2086 VDWAALS = -21.9740 EELEC = -2137.0742 EGB = -485.2360 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.8698 Energy for replicate 3 = -18.9917 Energy for replicate 4 = -15.8201 Energy for replicate 5 = -14.7811 Energy for replicate 6 = -19.1520 Energy for replicate 7 = -17.2903 Energy for replicate 8 = -12.1100 Energy for replicate 9 = -11.9483 Energy for replicate 10 = -14.9452 Energy for replicate 11 = -12.3492 Energy for replicate 12 = -8.1048 Energy for replicate 13 = -15.0184 Energy for replicate 14 = -12.0350 Energy for replicate 15 = -4.8156 Energy for replicate 16 = -5.1296 Energy for replicate 17 = -10.5542 Energy for replicate 18 = -14.8820 Energy for replicate 19 = -9.7272 Energy for replicate 20 = -15.4514 Energy for replicate 21 = -8.7398 Energy for replicate 22 = -17.1310 Energy for replicate 23 = -16.3528 Energy for replicate 24 = -20.6622 Energy for replicate 25 = -14.5195 Energy for replicate 26 = -14.7675 Energy for replicate 27 = -8.4344 Energy for replicate 28 = -13.2378 Energy for replicate 29 = -18.0157 Energy for replicate 30 = -32.4029 Total Energy of replicates = -450.0047 NEB RMS = 21.723646 ------------------------------------------------------------------------------ NSTEP = 54000 TIME(PS) = 74.000 TEMP(K) = 296.85 PRESS = 0.0 Etot = 125.9933 EKtot = 583.9950 EPtot = -458.0016 BOND = 186.7410 ANGLE = 341.2268 DIHED = 303.1558 1-4 NB = 83.0436 1-4 EEL = 1266.8519 VDWAALS = -17.5825 EELEC = -2139.3367 EGB = -482.1016 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.7055 Energy for replicate 3 = -14.2317 Energy for replicate 4 = -21.8339 Energy for replicate 5 = -20.3950 Energy for replicate 6 = -17.6245 Energy for replicate 7 = -15.7435 Energy for replicate 8 = -17.0046 Energy for replicate 9 = -9.8498 Energy for replicate 10 = -16.0942 Energy for replicate 11 = -11.8394 Energy for replicate 12 = -13.7704 Energy for replicate 13 = -16.4626 Energy for replicate 14 = -7.1882 Energy for replicate 15 = -10.3782 Energy for replicate 16 = -9.4221 Energy for replicate 17 = -6.8317 Energy for replicate 18 = -7.6384 Energy for replicate 19 = -3.6602 Energy for replicate 20 = -9.7451 Energy for replicate 21 = -17.4079 Energy for replicate 22 = -12.8897 Energy for replicate 23 = -18.0039 Energy for replicate 24 = -15.6685 Energy for replicate 25 = -14.6957 Energy for replicate 26 = -16.6800 Energy for replicate 27 = -17.0939 Energy for replicate 28 = -17.1211 Energy for replicate 29 = -17.8535 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.0016 NEB RMS = 20.660969 ------------------------------------------------------------------------------ NSTEP = 55000 TIME(PS) = 75.000 TEMP(K) = 263.48 PRESS = 0.0 Etot = 65.6125 EKtot = 518.3496 EPtot = -452.7370 BOND = 194.8774 ANGLE = 327.8097 DIHED = 298.7691 1-4 NB = 81.5143 1-4 EEL = 1280.7240 VDWAALS = -10.5089 EELEC = -2133.5962 EGB = -492.3265 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.4535 Energy for replicate 3 = -14.3227 Energy for replicate 4 = -19.2682 Energy for replicate 5 = -10.6537 Energy for replicate 6 = -11.5765 Energy for replicate 7 = -19.1348 Energy for replicate 8 = -16.5846 Energy for replicate 9 = -15.6096 Energy for replicate 10 = -13.1055 Energy for replicate 11 = -13.7427 Energy for replicate 12 = -12.9534 Energy for replicate 13 = -11.8983 Energy for replicate 14 = -9.6761 Energy for replicate 15 = -13.0079 Energy for replicate 16 = -3.9427 Energy for replicate 17 = -8.5157 Energy for replicate 18 = -10.0893 Energy for replicate 19 = -6.1344 Energy for replicate 20 = -8.1927 Energy for replicate 21 = -15.4805 Energy for replicate 22 = -19.1431 Energy for replicate 23 = -21.0386 Energy for replicate 24 = -17.8238 Energy for replicate 25 = -14.7085 Energy for replicate 26 = -15.2865 Energy for replicate 27 = -12.1442 Energy for replicate 28 = -15.6957 Energy for replicate 29 = -17.3857 Energy for replicate 30 = -32.4029 Total Energy of replicates = -452.7370 NEB RMS = 20.403560 ------------------------------------------------------------------------------ NSTEP = 56000 TIME(PS) = 76.000 TEMP(K) = 312.02 PRESS = 0.0 Etot = 142.6200 EKtot = 613.8426 EPtot = -471.2226 BOND = 196.0506 ANGLE = 309.8910 DIHED = 299.9037 1-4 NB = 84.2349 1-4 EEL = 1289.3912 VDWAALS = -15.3436 EELEC = -2147.1702 EGB = -488.1802 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -19.1849 Energy for replicate 3 = -21.1349 Energy for replicate 4 = -13.6409 Energy for replicate 5 = -17.2897 Energy for replicate 6 = -19.4794 Energy for replicate 7 = -19.1739 Energy for replicate 8 = -19.6642 Energy for replicate 9 = -19.7539 Energy for replicate 10 = -16.5249 Energy for replicate 11 = -14.1424 Energy for replicate 12 = -12.8197 Energy for replicate 13 = -11.1696 Energy for replicate 14 = -9.4286 Energy for replicate 15 = -6.3834 Energy for replicate 16 = -12.9391 Energy for replicate 17 = -6.3729 Energy for replicate 18 = -8.4737 Energy for replicate 19 = -10.4437 Energy for replicate 20 = -11.2434 Energy for replicate 21 = -15.6478 Energy for replicate 22 = -15.0613 Energy for replicate 23 = -10.4905 Energy for replicate 24 = -15.9552 Energy for replicate 25 = -19.6291 Energy for replicate 26 = -12.8666 Energy for replicate 27 = -10.4761 Energy for replicate 28 = -17.7708 Energy for replicate 29 = -17.8939 Energy for replicate 30 = -32.4029 Total Energy of replicates = -471.2226 NEB RMS = 21.019718 ------------------------------------------------------------------------------ NSTEP = 57000 TIME(PS) = 77.000 TEMP(K) = 291.49 PRESS = 0.0 Etot = 121.6230 EKtot = 573.4512 EPtot = -451.8282 BOND = 198.4180 ANGLE = 342.7699 DIHED = 298.2788 1-4 NB = 75.2837 1-4 EEL = 1277.9649 VDWAALS = -17.1914 EELEC = -2133.3339 EGB = -494.0182 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -17.2162 Energy for replicate 3 = -20.4741 Energy for replicate 4 = -16.5668 Energy for replicate 5 = -14.3840 Energy for replicate 6 = -17.0731 Energy for replicate 7 = -11.6048 Energy for replicate 8 = -16.3158 Energy for replicate 9 = -10.0963 Energy for replicate 10 = -13.9900 Energy for replicate 11 = -16.1042 Energy for replicate 12 = -8.3410 Energy for replicate 13 = -13.6387 Energy for replicate 14 = -12.2476 Energy for replicate 15 = -6.2452 Energy for replicate 16 = -11.2788 Energy for replicate 17 = -10.1565 Energy for replicate 18 = -7.5884 Energy for replicate 19 = -10.1492 Energy for replicate 20 = -12.8278 Energy for replicate 21 = -11.7624 Energy for replicate 22 = -19.1009 Energy for replicate 23 = -17.9570 Energy for replicate 24 = -9.9546 Energy for replicate 25 = -18.8273 Energy for replicate 26 = -16.2916 Energy for replicate 27 = -16.5218 Energy for replicate 28 = -11.8398 Energy for replicate 29 = -17.1060 Energy for replicate 30 = -32.4029 Total Energy of replicates = -451.8282 NEB RMS = 20.890232 ------------------------------------------------------------------------------ NSTEP = 58000 TIME(PS) = 78.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = 144.3607 EKtot = 593.9747 EPtot = -449.6140 BOND = 217.7113 ANGLE = 312.4459 DIHED = 300.2489 1-4 NB = 81.6506 1-4 EEL = 1272.7026 VDWAALS = -19.1636 EELEC = -2121.2772 EGB = -493.9325 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.8446 Energy for replicate 3 = -15.7795 Energy for replicate 4 = -19.7461 Energy for replicate 5 = -21.2512 Energy for replicate 6 = -15.7861 Energy for replicate 7 = -13.6275 Energy for replicate 8 = -19.2511 Energy for replicate 9 = -20.0350 Energy for replicate 10 = -15.2977 Energy for replicate 11 = -9.5706 Energy for replicate 12 = -13.0782 Energy for replicate 13 = -7.3491 Energy for replicate 14 = -14.9620 Energy for replicate 15 = -5.5567 Energy for replicate 16 = -9.9186 Energy for replicate 17 = -7.6482 Energy for replicate 18 = -9.8459 Energy for replicate 19 = -4.6054 Energy for replicate 20 = -13.8645 Energy for replicate 21 = -14.3384 Energy for replicate 22 = -15.2571 Energy for replicate 23 = -15.7793 Energy for replicate 24 = -16.4239 Energy for replicate 25 = -13.4904 Energy for replicate 26 = -12.8405 Energy for replicate 27 = -14.7808 Energy for replicate 28 = -13.2439 Energy for replicate 29 = -15.2734 Energy for replicate 30 = -32.4029 Total Energy of replicates = -449.6140 NEB RMS = 21.091736 ------------------------------------------------------------------------------ NSTEP = 59000 TIME(PS) = 79.000 TEMP(K) = 308.62 PRESS = 0.0 Etot = 146.2491 EKtot = 607.1468 EPtot = -460.8978 BOND = 210.8061 ANGLE = 323.8845 DIHED = 296.5320 1-4 NB = 74.6522 1-4 EEL = 1272.1784 VDWAALS = -19.3329 EELEC = -2120.6572 EGB = -498.9609 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.1105 Energy for replicate 3 = -17.7253 Energy for replicate 4 = -13.9431 Energy for replicate 5 = -17.6617 Energy for replicate 6 = -17.7704 Energy for replicate 7 = -16.9264 Energy for replicate 8 = -7.5966 Energy for replicate 9 = -17.6877 Energy for replicate 10 = -13.7383 Energy for replicate 11 = -12.0562 Energy for replicate 12 = -18.8894 Energy for replicate 13 = -14.8623 Energy for replicate 14 = -10.3588 Energy for replicate 15 = -10.7435 Energy for replicate 16 = -14.3472 Energy for replicate 17 = -7.1418 Energy for replicate 18 = -11.5009 Energy for replicate 19 = -8.6236 Energy for replicate 20 = -11.7280 Energy for replicate 21 = -14.2514 Energy for replicate 22 = -15.6063 Energy for replicate 23 = -17.4053 Energy for replicate 24 = -15.1636 Energy for replicate 25 = -17.4625 Energy for replicate 26 = -13.8478 Energy for replicate 27 = -17.2831 Energy for replicate 28 = -13.8417 Energy for replicate 29 = -12.4562 Energy for replicate 30 = -32.4029 Total Energy of replicates = -460.8978 NEB RMS = 21.509587 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 80.000 TEMP(K) = 282.17 PRESS = 0.0 Etot = 143.0513 EKtot = 555.1270 EPtot = -412.0757 BOND = 208.7389 ANGLE = 335.1828 DIHED = 322.5433 1-4 NB = 84.1279 1-4 EEL = 1274.5778 VDWAALS = -18.8044 EELEC = -2120.1569 EGB = -498.2851 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -22.7308 Energy for replicate 3 = -15.8435 Energy for replicate 4 = -19.1708 Energy for replicate 5 = -14.3372 Energy for replicate 6 = -16.4640 Energy for replicate 7 = -16.3382 Energy for replicate 8 = -13.4710 Energy for replicate 9 = -13.8360 Energy for replicate 10 = -12.2464 Energy for replicate 11 = -7.7552 Energy for replicate 12 = -13.7348 Energy for replicate 13 = -9.1565 Energy for replicate 14 = -9.0962 Energy for replicate 15 = 0.7704 Energy for replicate 16 = -5.3539 Energy for replicate 17 = -4.8388 Energy for replicate 18 = -4.3344 Energy for replicate 19 = -5.4852 Energy for replicate 20 = -14.6856 Energy for replicate 21 = -15.2980 Energy for replicate 22 = -9.1309 Energy for replicate 23 = -17.5504 Energy for replicate 24 = -12.3324 Energy for replicate 25 = -12.8099 Energy for replicate 26 = -16.3598 Energy for replicate 27 = -12.1711 Energy for replicate 28 = -15.0271 Energy for replicate 29 = -17.1196 Energy for replicate 30 = -32.4029 Total Energy of replicates = -412.0757 NEB RMS = 21.004529 ------------------------------------------------------------------------------ NSTEP = 61000 TIME(PS) = 81.000 TEMP(K) = 313.59 PRESS = 0.0 Etot = 149.1367 EKtot = 616.9267 EPtot = -467.7899 BOND = 200.6971 ANGLE = 307.5689 DIHED = 306.3852 1-4 NB = 81.2394 1-4 EEL = 1276.8897 VDWAALS = -23.0751 EELEC = -2119.7108 EGB = -497.7843 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -20.0768 Energy for replicate 3 = -19.6021 Energy for replicate 4 = -20.2052 Energy for replicate 5 = -19.3090 Energy for replicate 6 = -18.6980 Energy for replicate 7 = -18.3279 Energy for replicate 8 = -11.6591 Energy for replicate 9 = -12.3597 Energy for replicate 10 = -16.9533 Energy for replicate 11 = -15.8866 Energy for replicate 12 = -14.1450 Energy for replicate 13 = -8.5380 Energy for replicate 14 = -10.4902 Energy for replicate 15 = -7.3828 Energy for replicate 16 = -7.7712 Energy for replicate 17 = -7.2268 Energy for replicate 18 = -12.0702 Energy for replicate 19 = -12.3405 Energy for replicate 20 = -13.9570 Energy for replicate 21 = -17.8891 Energy for replicate 22 = -16.9066 Energy for replicate 23 = -9.4203 Energy for replicate 24 = -13.2627 Energy for replicate 25 = -17.1786 Energy for replicate 26 = -11.1203 Energy for replicate 27 = -14.8512 Energy for replicate 28 = -20.5176 Energy for replicate 29 = -13.4756 Energy for replicate 30 = -32.4029 Total Energy of replicates = -467.7899 NEB RMS = 20.696240 ------------------------------------------------------------------------------ NSTEP = 62000 TIME(PS) = 82.000 TEMP(K) = 299.02 PRESS = 0.0 Etot = 156.7879 EKtot = 588.2703 EPtot = -431.4824 BOND = 212.6479 ANGLE = 333.6593 DIHED = 315.1796 1-4 NB = 82.1022 1-4 EEL = 1263.2600 VDWAALS = -26.8449 EELEC = -2105.4749 EGB = -506.0116 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.5806 Energy for replicate 3 = -21.0822 Energy for replicate 4 = -22.4022 Energy for replicate 5 = -17.7876 Energy for replicate 6 = -19.2114 Energy for replicate 7 = -15.3025 Energy for replicate 8 = -17.0266 Energy for replicate 9 = -11.4390 Energy for replicate 10 = -13.7666 Energy for replicate 11 = -7.4532 Energy for replicate 12 = -16.3290 Energy for replicate 13 = -11.3808 Energy for replicate 14 = -7.6451 Energy for replicate 15 = -4.1497 Energy for replicate 16 = -8.2459 Energy for replicate 17 = -4.6749 Energy for replicate 18 = -14.2991 Energy for replicate 19 = -16.5208 Energy for replicate 20 = -13.5007 Energy for replicate 21 = -3.9910 Energy for replicate 22 = -15.7927 Energy for replicate 23 = -8.7715 Energy for replicate 24 = -11.5563 Energy for replicate 25 = -9.1536 Energy for replicate 26 = -11.1571 Energy for replicate 27 = -18.4513 Energy for replicate 28 = -12.0510 Energy for replicate 29 = -17.5918 Energy for replicate 30 = -32.4029 Total Energy of replicates = -431.4824 NEB RMS = 20.824080 ------------------------------------------------------------------------------ NSTEP = 63000 TIME(PS) = 83.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = 128.0206 EKtot = 589.5194 EPtot = -461.4988 BOND = 198.2075 ANGLE = 308.8443 DIHED = 315.3133 1-4 NB = 80.7085 1-4 EEL = 1273.1584 VDWAALS = -22.0459 EELEC = -2113.1707 EGB = -502.5142 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -16.9297 Energy for replicate 3 = -21.2592 Energy for replicate 4 = -19.4746 Energy for replicate 5 = -17.0040 Energy for replicate 6 = -20.8552 Energy for replicate 7 = -13.4711 Energy for replicate 8 = -17.1274 Energy for replicate 9 = -16.8109 Energy for replicate 10 = -19.0120 Energy for replicate 11 = -12.7085 Energy for replicate 12 = -7.7413 Energy for replicate 13 = -6.0905 Energy for replicate 14 = -10.9674 Energy for replicate 15 = -10.4506 Energy for replicate 16 = -5.4322 Energy for replicate 17 = -10.8405 Energy for replicate 18 = -8.9595 Energy for replicate 19 = -9.7144 Energy for replicate 20 = -10.9134 Energy for replicate 21 = -14.9364 Energy for replicate 22 = -14.7152 Energy for replicate 23 = -17.5748 Energy for replicate 24 = -18.0873 Energy for replicate 25 = -12.7786 Energy for replicate 26 = -14.3583 Energy for replicate 27 = -16.9362 Energy for replicate 28 = -16.8986 Energy for replicate 29 = -13.2829 Energy for replicate 30 = -32.4029 Total Energy of replicates = -461.4988 NEB RMS = 20.784159 ------------------------------------------------------------------------------ NSTEP = 64000 TIME(PS) = 84.000 TEMP(K) = 305.10 PRESS = 0.0 Etot = 160.8645 EKtot = 600.2248 EPtot = -439.3602 BOND = 222.9002 ANGLE = 302.3779 DIHED = 320.1816 1-4 NB = 77.1100 1-4 EEL = 1289.5496 VDWAALS = -16.4779 EELEC = -2129.4013 EGB = -505.6003 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.0384 Energy for replicate 3 = -13.5935 Energy for replicate 4 = -13.5153 Energy for replicate 5 = -19.2629 Energy for replicate 6 = -13.8370 Energy for replicate 7 = -13.1808 Energy for replicate 8 = -19.0376 Energy for replicate 9 = -16.5122 Energy for replicate 10 = -12.8243 Energy for replicate 11 = -12.4287 Energy for replicate 12 = -11.4696 Energy for replicate 13 = -11.0836 Energy for replicate 14 = -9.7066 Energy for replicate 15 = -9.3837 Energy for replicate 16 = -9.8065 Energy for replicate 17 = -2.2266 Energy for replicate 18 = -3.1082 Energy for replicate 19 = -8.0163 Energy for replicate 20 = -12.0656 Energy for replicate 21 = -20.9444 Energy for replicate 22 = -14.5287 Energy for replicate 23 = -18.6529 Energy for replicate 24 = -19.9429 Energy for replicate 25 = -18.9885 Energy for replicate 26 = -10.4525 Energy for replicate 27 = -10.0239 Energy for replicate 28 = -18.6679 Energy for replicate 29 = -11.8931 Energy for replicate 30 = -32.4029 Total Energy of replicates = -439.3602 NEB RMS = 21.282692 ------------------------------------------------------------------------------ NSTEP = 65000 TIME(PS) = 85.000 TEMP(K) = 295.16 PRESS = 0.0 Etot = 140.9881 EKtot = 580.6797 EPtot = -439.6916 BOND = 219.6003 ANGLE = 346.0418 DIHED = 304.1085 1-4 NB = 74.7765 1-4 EEL = 1258.9390 VDWAALS = -30.2043 EELEC = -2102.6796 EGB = -510.2737 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.6932 Energy for replicate 3 = -15.5933 Energy for replicate 4 = -24.3774 Energy for replicate 5 = -18.3788 Energy for replicate 6 = -15.7630 Energy for replicate 7 = -13.7173 Energy for replicate 8 = -16.0460 Energy for replicate 9 = -15.1104 Energy for replicate 10 = -11.1854 Energy for replicate 11 = -14.1651 Energy for replicate 12 = -11.0341 Energy for replicate 13 = -14.3815 Energy for replicate 14 = -10.7434 Energy for replicate 15 = -9.4030 Energy for replicate 16 = -11.3342 Energy for replicate 17 = -9.3630 Energy for replicate 18 = -6.7311 Energy for replicate 19 = -2.9155 Energy for replicate 20 = -19.1592 Energy for replicate 21 = -9.0385 Energy for replicate 22 = -12.1039 Energy for replicate 23 = -12.8757 Energy for replicate 24 = -12.4333 Energy for replicate 25 = -15.2683 Energy for replicate 26 = -17.4132 Energy for replicate 27 = -8.3517 Energy for replicate 28 = -17.2461 Energy for replicate 29 = -15.6977 Energy for replicate 30 = -32.4029 Total Energy of replicates = -439.6916 NEB RMS = 21.335790 ------------------------------------------------------------------------------ NSTEP = 66000 TIME(PS) = 86.000 TEMP(K) = 295.10 PRESS = 0.0 Etot = 79.0275 EKtot = 580.5620 EPtot = -501.5345 BOND = 182.2926 ANGLE = 286.1342 DIHED = 304.8021 1-4 NB = 80.8837 1-4 EEL = 1284.6220 VDWAALS = -19.3009 EELEC = -2114.4264 EGB = -506.5417 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.9935 Energy for replicate 3 = -16.7189 Energy for replicate 4 = -16.5544 Energy for replicate 5 = -14.7451 Energy for replicate 6 = -18.8962 Energy for replicate 7 = -21.0826 Energy for replicate 8 = -18.9659 Energy for replicate 9 = -17.2935 Energy for replicate 10 = -14.9515 Energy for replicate 11 = -17.1654 Energy for replicate 12 = -16.3749 Energy for replicate 13 = -14.4015 Energy for replicate 14 = -12.1025 Energy for replicate 15 = -10.2897 Energy for replicate 16 = -12.8451 Energy for replicate 17 = -5.9492 Energy for replicate 18 = -8.5416 Energy for replicate 19 = -14.2896 Energy for replicate 20 = -18.8516 Energy for replicate 21 = -12.2443 Energy for replicate 22 = -11.8291 Energy for replicate 23 = -17.9825 Energy for replicate 24 = -18.3993 Energy for replicate 25 = -16.0942 Energy for replicate 26 = -18.0544 Energy for replicate 27 = -16.6508 Energy for replicate 28 = -18.4518 Energy for replicate 29 = -16.6472 Energy for replicate 30 = -32.4029 Total Energy of replicates = -501.5345 NEB RMS = 19.550580 ------------------------------------------------------------------------------ NSTEP = 67000 TIME(PS) = 87.000 TEMP(K) = 296.39 PRESS = 0.0 Etot = 104.0433 EKtot = 583.0967 EPtot = -479.0534 BOND = 199.7167 ANGLE = 279.6090 DIHED = 316.0893 1-4 NB = 81.0008 1-4 EEL = 1285.6752 VDWAALS = -11.9464 EELEC = -2121.1202 EGB = -508.0778 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -18.4078 Energy for replicate 3 = -12.4439 Energy for replicate 4 = -12.0914 Energy for replicate 5 = -17.0067 Energy for replicate 6 = -17.6838 Energy for replicate 7 = -18.4386 Energy for replicate 8 = -17.0680 Energy for replicate 9 = -18.2934 Energy for replicate 10 = -17.4556 Energy for replicate 11 = -16.8620 Energy for replicate 12 = -14.7550 Energy for replicate 13 = -13.0274 Energy for replicate 14 = -10.9768 Energy for replicate 15 = -9.8510 Energy for replicate 16 = -4.9913 Energy for replicate 17 = -3.6755 Energy for replicate 18 = -11.4130 Energy for replicate 19 = -11.5877 Energy for replicate 20 = -12.7673 Energy for replicate 21 = -16.6016 Energy for replicate 22 = -16.7350 Energy for replicate 23 = -18.8241 Energy for replicate 24 = -18.8531 Energy for replicate 25 = -14.4021 Energy for replicate 26 = -20.3432 Energy for replicate 27 = -19.1403 Energy for replicate 28 = -12.9018 Energy for replicate 29 = -16.2878 Energy for replicate 30 = -32.4029 Total Energy of replicates = -479.0534 NEB RMS = 20.214994 ------------------------------------------------------------------------------ NSTEP = 68000 TIME(PS) = 88.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = 136.4487 EKtot = 595.1669 EPtot = -458.7182 BOND = 192.0855 ANGLE = 308.8209 DIHED = 316.9471 1-4 NB = 84.4718 1-4 EEL = 1279.0785 VDWAALS = -18.0918 EELEC = -2118.6549 EGB = -503.3754 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -13.7509 Energy for replicate 3 = -18.5552 Energy for replicate 4 = -22.5322 Energy for replicate 5 = -19.1865 Energy for replicate 6 = -19.2078 Energy for replicate 7 = -9.4479 Energy for replicate 8 = -16.5392 Energy for replicate 9 = -19.3968 Energy for replicate 10 = -15.9777 Energy for replicate 11 = -14.5856 Energy for replicate 12 = -13.2830 Energy for replicate 13 = -4.7835 Energy for replicate 14 = -16.7662 Energy for replicate 15 = 1.5042 Energy for replicate 16 = -3.5837 Energy for replicate 17 = -9.0185 Energy for replicate 18 = -6.7614 Energy for replicate 19 = -14.1239 Energy for replicate 20 = -6.4091 Energy for replicate 21 = -15.5691 Energy for replicate 22 = -21.5116 Energy for replicate 23 = -19.4442 Energy for replicate 24 = -20.3490 Energy for replicate 25 = -13.2296 Energy for replicate 26 = -13.4464 Energy for replicate 27 = -18.1099 Energy for replicate 28 = -12.2799 Energy for replicate 29 = -16.2051 Energy for replicate 30 = -32.4029 Total Energy of replicates = -458.7182 NEB RMS = 20.543396 ------------------------------------------------------------------------------ NSTEP = 69000 TIME(PS) = 89.000 TEMP(K) = 299.24 PRESS = 0.0 Etot = 131.2388 EKtot = 588.7059 EPtot = -457.4671 BOND = 193.4452 ANGLE = 324.2376 DIHED = 317.9474 1-4 NB = 77.5960 1-4 EEL = 1275.3112 VDWAALS = -34.9870 EELEC = -2101.7720 EGB = -509.2455 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -23.2057 Energy for replicate 3 = -20.7459 Energy for replicate 4 = -19.1103 Energy for replicate 5 = -20.5449 Energy for replicate 6 = -20.9210 Energy for replicate 7 = -12.1710 Energy for replicate 8 = -20.3641 Energy for replicate 9 = -18.2255 Energy for replicate 10 = -13.0571 Energy for replicate 11 = -15.5315 Energy for replicate 12 = -10.4575 Energy for replicate 13 = -9.1190 Energy for replicate 14 = -9.1061 Energy for replicate 15 = -6.6764 Energy for replicate 16 = -12.4268 Energy for replicate 17 = -13.4271 Energy for replicate 18 = -10.8027 Energy for replicate 19 = -2.1855 Energy for replicate 20 = -10.6756 Energy for replicate 21 = -7.2679 Energy for replicate 22 = -13.3776 Energy for replicate 23 = -12.4461 Energy for replicate 24 = -16.9289 Energy for replicate 25 = -17.7994 Energy for replicate 26 = -11.2064 Energy for replicate 27 = -15.5580 Energy for replicate 28 = -11.0097 Energy for replicate 29 = -16.9509 Energy for replicate 30 = -32.4029 Total Energy of replicates = -457.4671 NEB RMS = 20.388860 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 90.000 TEMP(K) = 295.56 PRESS = 0.0 Etot = 117.5828 EKtot = 581.4527 EPtot = -463.8699 BOND = 186.5993 ANGLE = 307.3551 DIHED = 321.4648 1-4 NB = 84.9368 1-4 EEL = 1279.2319 VDWAALS = -25.2815 EELEC = -2109.9095 EGB = -508.2668 RESTRAINT = 0.0000 NEB replicate breakdown: Energy for replicate 1 = -33.7654 Energy for replicate 2 = -14.6456 Energy fo