------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 08/14/2004 at 11:46:42 [-O]verwriting output File Assignments: | MDIN: anneal.in | MDOUT: anneal3.gb.out |INPCRD: min3.gb.rst | PARM: vac.prmtop |RESTRT: anneal3.gb.rst | REFC: refc | MDVEL: mdvel | MDEN: anneal.gb.en | MDCRD: anneal3.gb.crd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: simulated annealing for 20ps without restraints &cntrl nstlim=20000, imin=0, ntx=1, nmropt=1, ntb=0, ntpr=100, ntwr=1000, ntwx=100,ntwe=100, igb=2, saltcon=0.2, cut=15, scee=1.2, tempi=10.0, ntt=1, dt=0.001, ntc=2, ntf=2, vlimit=30, / &ewald eedmeth=5, / #simple simulated annealing script #from steps 0 to 8000, heat from 10 to 700k #from steps 8001 to 10000,maintain at 700K #from steps 10001 to 20000, re-cool from 700 to 0K &wt TYPE='TEMP0', istep1=0, istep2=8000, value1=10.0, value2=600.0, / &wt TYPE='TEMP0', istep1=8001, istep2=10000, value1=600.0, value2=600.0, / &wt TYPE='TEMP0', istep1=10001, istep2=20000, value1=600.0, value2=0.0, / #strength for temperature coupling: #steps 0 to 10000:tight coupling for heating and equilibration #steps 10001 to 18000:slow cooling phase #steps 18001 to 19000:somewhat faster cooling #steps 19001 to 20000:fast cooling,like a minimization &wt TYPE='TAUTP', istep1=0, istep2=5000, value1=0.1, value2=0.1, / &wt TYPE='TAUTP', istep1=5001, istep2=18000, value1=5.0, value2=5.0, / &wt TYPE='TAUTP', istep1=18001, istep2=19000, value1=1.0, value2=1.0, / &wt TYPE='TAUTP', istep1=19001, istep2=20000, value1=0.1, value2=0.05, / &wt TYPE='END', / &rst iat(1)=0, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: SGIFFT | New format PARM file being parsed. | Version = 1.000 Date = 08/12/04 Time = 09:41:29 NATOM = 8722 NTYPES = 14 NBONH = 4325 MBONA = 4510 NTHETH = 9842 MTHETA = 6131 NPHIH = 18638 MPHIA = 13130 NHPARM = 0 NPARM = 0 NNB = 48232 NRES = 559 NBONA = 4510 NTHETA = 6131 NPHIA = 13130 NUMBND = 42 NUMANG = 92 NPTRA = 47 NATYP = 29 NPHB = 0 IFBOX = 0 NMXRS = 25 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 218511 | Hollerith 52893 | Integer 471851 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 3756 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 100, ntwv = 0, ntwe = 100 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 2, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 15.00000, intdiel = 1.00000 saltcon = 0.20000, offset = 0.09000, gbalpha= 0.80000 gbbeta = 0.00000, gbgamma = 2.90912, surften = 0.00500 rdt = 0.00000, rgbmax = 25.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 20000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 30.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 10.00000, tautp = 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 8000 10.000000 600.000000 0 0 TEMP0 8001 10000 600.000000 600.000000 0 0 TEMP0 10001 20000 600.000000 0.000000 0 0 TAUTP 0 5000 0.100000 0.100000 0 0 TAUTP 5001 18000 5.000000 5.000000 0 0 TAUTP 18001 19000 1.000000 1.000000 0 0 TAUTP 19001 20000 0.100000 0.050000 0 0 RESTRAINTS: No valid redirection requests found ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 12.07 PRESS = 0.0 Etot = -13327.6031 EKtot = 261.8348 EPtot = -13589.4378 BOND = 286.9828 ANGLE = 1148.8248 DIHED = 5031.6161 1-4 NB = 1551.2698 1-4 EEL = 24870.3186 VDWAALS = -2927.1197 EELEC = -33209.9416 EGB = -10341.3886 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 8.71 PRESS = 0.0 Etot = -13208.1499 EKtot = 189.0365 EPtot = -13397.1864 BOND = 328.6124 ANGLE = 1238.8563 DIHED = 5052.8803 1-4 NB = 1547.8170 1-4 EEL = 24855.9537 VDWAALS = -2924.5047 EELEC = -32806.6299 EGB = -10690.1714 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 15.70 PRESS = 0.0 Etot = -13015.3247 EKtot = 340.5948 EPtot = -13355.9195 BOND = 347.3004 ANGLE = 1278.8068 DIHED = 5051.2108 1-4 NB = 1550.8699 1-4 EEL = 24828.2524 VDWAALS = -2917.3434 EELEC = -32995.3504 EGB = -10499.6659 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 22.89 PRESS = 0.0 Etot = -12819.9978 EKtot = 496.6711 EPtot = -13316.6690 BOND = 368.9618 ANGLE = 1317.7209 DIHED = 5037.6469 1-4 NB = 1557.5155 1-4 EEL = 24814.6178 VDWAALS = -2903.6895 EELEC = -33332.2102 EGB = -10177.2322 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 30.61 PRESS = 0.0 Etot = -12624.7170 EKtot = 663.9872 EPtot = -13288.7042 BOND = 392.7289 ANGLE = 1351.7048 DIHED = 5023.9719 1-4 NB = 1558.8130 1-4 EEL = 24788.8667 VDWAALS = -2892.4733 EELEC = -33153.7146 EGB = -10358.6017 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 37.23 PRESS = 0.0 Etot = -12421.7090 EKtot = 807.7091 EPtot = -13229.4181 BOND = 415.9792 ANGLE = 1417.1558 DIHED = 4994.8908 1-4 NB = 1553.0167 1-4 EEL = 24726.0200 VDWAALS = -2875.8265 EELEC = -32936.0837 EGB = -10524.5703 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 43.93 PRESS = 0.0 Etot = -12199.0490 EKtot = 953.1759 EPtot = -13152.2249 BOND = 446.7808 ANGLE = 1467.3380 DIHED = 4990.7825 1-4 NB = 1548.6489 1-4 EEL = 24681.6165 VDWAALS = -2851.5875 EELEC = -32653.8606 EGB = -10781.9434 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 50.04 PRESS = 0.0 Etot = -11957.3446 EKtot = 1085.7169 EPtot = -13043.0615 BOND = 471.0069 ANGLE = 1534.9551 DIHED = 5009.9147 1-4 NB = 1555.6195 1-4 EEL = 24632.4916 VDWAALS = -2818.1857 EELEC = -32953.2191 EGB = -10475.6444 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 56.31 PRESS = 0.0 Etot = -11698.0239 EKtot = 1221.6946 EPtot = -12919.7185 BOND = 498.0932 ANGLE = 1596.8173 DIHED = 5006.5151 1-4 NB = 1544.4098 1-4 EEL = 24616.2846 VDWAALS = -2789.8687 EELEC = -32247.8602 EGB = -11144.1096 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 63.25 PRESS = 0.0 Etot = -11424.0522 EKtot = 1372.1119 EPtot = -12796.1641 BOND = 520.3211 ANGLE = 1641.4814 DIHED = 5040.6683 1-4 NB = 1550.4103 1-4 EEL = 24607.6713 VDWAALS = -2759.1864 EELEC = -31314.9692 EGB = -12082.5608 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 1.6864 KE Rot = 2.7916 C.O.M. Vel = 0.007353 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 70.30 PRESS = 0.0 Etot = -11143.1171 EKtot = 1525.1325 EPtot = -12668.2496 BOND = 548.4410 ANGLE = 1714.0925 DIHED = 5055.2337 1-4 NB = 1547.6002 1-4 EEL = 24532.3727 VDWAALS = -2725.2828 EELEC = -31799.0238 EGB = -11541.6830 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 77.52 PRESS = 0.0 Etot = -10857.4705 EKtot = 1681.7613 EPtot = -12539.2317 BOND = 552.0482 ANGLE = 1741.9359 DIHED = 5070.8007 1-4 NB = 1567.3262 1-4 EEL = 24529.9989 VDWAALS = -2677.6274 EELEC = -32659.3488 EGB = -10664.3654 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 84.21 PRESS = 0.0 Etot = -10559.7689 EKtot = 1827.0388 EPtot = -12386.8077 BOND = 595.3581 ANGLE = 1809.3976 DIHED = 5106.8504 1-4 NB = 1545.0971 1-4 EEL = 24509.5616 VDWAALS = -2641.4597 EELEC = -32363.5293 EGB = -10948.0835 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 91.75 PRESS = 0.0 Etot = -10256.6061 EKtot = 1990.5378 EPtot = -12247.1439 BOND = 603.4000 ANGLE = 1845.8047 DIHED = 5145.5256 1-4 NB = 1562.2894 1-4 EEL = 24538.3004 VDWAALS = -2589.1189 EELEC = -32099.4846 EGB = -11253.8606 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 99.57 PRESS = 0.0 Etot = -9964.4329 EKtot = 2160.0879 EPtot = -12124.5207 BOND = 622.8830 ANGLE = 1903.7578 DIHED = 5173.8663 1-4 NB = 1560.1615 1-4 EEL = 24526.8651 VDWAALS = -2557.9724 EELEC = -31950.1608 EGB = -11403.9211 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 108.01 PRESS = 0.0 Etot = -9688.9565 EKtot = 2343.2374 EPtot = -12032.1939 BOND = 654.0034 ANGLE = 1931.9004 DIHED = 5188.0703 1-4 NB = 1570.4241 1-4 EEL = 24541.9244 VDWAALS = -2530.3149 EELEC = -32632.4815 EGB = -10755.7201 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 116.08 PRESS = 0.0 Etot = -9430.0018 EKtot = 2518.3204 EPtot = -11948.3222 BOND = 635.0887 ANGLE = 1958.2079 DIHED = 5201.5522 1-4 NB = 1590.1170 1-4 EEL = 24541.8801 VDWAALS = -2497.3657 EELEC = -33077.3490 EGB = -10300.4534 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 123.24 PRESS = 0.0 Etot = -9155.8651 EKtot = 2673.6951 EPtot = -11829.5602 BOND = 671.1919 ANGLE = 2027.0869 DIHED = 5221.7896 1-4 NB = 1578.7979 1-4 EEL = 24551.8865 VDWAALS = -2490.7422 EELEC = -32500.8450 EGB = -10888.7258 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 129.46 PRESS = 0.0 Etot = -8879.8510 EKtot = 2808.5981 EPtot = -11688.4491 BOND = 689.4090 ANGLE = 2051.0540 DIHED = 5268.0075 1-4 NB = 1591.4870 1-4 EEL = 24589.7625 VDWAALS = -2428.9009 EELEC = -32896.8671 EGB = -10552.4011 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 136.54 PRESS = 0.0 Etot = -8594.2802 EKtot = 2962.2213 EPtot = -11556.5015 BOND = 719.0827 ANGLE = 2097.2966 DIHED = 5327.1253 1-4 NB = 1588.1333 1-4 EEL = 24498.3361 VDWAALS = -2405.1616 EELEC = -33029.5318 EGB = -10351.7821 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 143.36 PRESS = 0.0 Etot = -8293.3212 EKtot = 3110.3179 EPtot = -11403.6391 BOND = 713.4007 ANGLE = 2169.9924 DIHED = 5330.8544 1-4 NB = 1601.0756 1-4 EEL = 24489.6522 VDWAALS = -2387.1034 EELEC = -32785.7185 EGB = -10535.7924 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 150.79 PRESS = 0.0 Etot = -7973.4023 EKtot = 3271.4156 EPtot = -11244.8179 BOND = 752.6216 ANGLE = 2187.3746 DIHED = 5371.6860 1-4 NB = 1622.5238 1-4 EEL = 24518.8414 VDWAALS = -2361.3254 EELEC = -32827.5892 EGB = -10508.9509 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 157.55 PRESS = 0.0 Etot = -7676.3099 EKtot = 3418.1648 EPtot = -11094.4748 BOND = 769.6532 ANGLE = 2289.3043 DIHED = 5408.1395 1-4 NB = 1611.4367 1-4 EEL = 24513.2206 VDWAALS = -2344.2040 EELEC = -33433.1194 EGB = -9908.9056 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 165.38 PRESS = 0.0 Etot = -7372.9820 EKtot = 3587.9389 EPtot = -10960.9209 BOND = 791.8251 ANGLE = 2340.5698 DIHED = 5473.2158 1-4 NB = 1602.4896 1-4 EEL = 24452.0861 VDWAALS = -2330.6660 EELEC = -33091.0299 EGB = -10199.4115 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 173.04 PRESS = 0.0 Etot = -7084.1205 EKtot = 3754.0680 EPtot = -10838.1885 BOND = 823.8525 ANGLE = 2354.5307 DIHED = 5474.9100 1-4 NB = 1615.4096 1-4 EEL = 24434.1857 VDWAALS = -2270.2234 EELEC = -32835.1785 EGB = -10435.6752 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 181.16 PRESS = 0.0 Etot = -6794.0237 EKtot = 3930.4042 EPtot = -10724.4279 BOND = 805.5060 ANGLE = 2462.0743 DIHED = 5519.0417 1-4 NB = 1621.1221 1-4 EEL = 24464.3325 VDWAALS = -2279.9358 EELEC = -32604.7057 EGB = -10711.8630 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 189.54 PRESS = 0.0 Etot = -6509.5045 EKtot = 4112.1499 EPtot = -10621.6544 BOND = 866.7621 ANGLE = 2480.9123 DIHED = 5504.3131 1-4 NB = 1598.3258 1-4 EEL = 24393.4460 VDWAALS = -2235.4733 EELEC = -32259.3849 EGB = -10970.5555 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 194.83 PRESS = 0.0 Etot = -6231.5052 EKtot = 4226.8463 EPtot = -10458.3515 BOND = 883.7432 ANGLE = 2593.7651 DIHED = 5527.8061 1-4 NB = 1607.5782 1-4 EEL = 24331.4765 VDWAALS = -2214.9068 EELEC = -32172.9192 EGB = -11014.8947 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 204.80 PRESS = 0.0 Etot = -5963.3869 EKtot = 4443.2324 EPtot = -10406.6192 BOND = 892.6930 ANGLE = 2561.3289 DIHED = 5560.0142 1-4 NB = 1630.6653 1-4 EEL = 24454.0719 VDWAALS = -2189.0232 EELEC = -33092.8403 EGB = -10223.5289 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 209.94 PRESS = 0.0 Etot = -5699.2352 EKtot = 4554.6637 EPtot = -10253.8989 BOND = 908.0248 ANGLE = 2680.8262 DIHED = 5558.1404 1-4 NB = 1629.8194 1-4 EEL = 24419.9597 VDWAALS = -2184.6397 EELEC = -32770.6029 EGB = -10495.4268 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 219.15 PRESS = 0.0 Etot = -5403.5005 EKtot = 4754.4158 EPtot = -10157.9163 BOND = 945.6309 ANGLE = 2635.8395 DIHED = 5615.4384 1-4 NB = 1646.2956 1-4 EEL = 24394.7940 VDWAALS = -2157.7295 EELEC = -32189.2782 EGB = -11048.9071 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 225.99 PRESS = 0.0 Etot = -5123.3507 EKtot = 4902.9915 EPtot = -10026.3422 BOND = 942.6447 ANGLE = 2740.6178 DIHED = 5679.7474 1-4 NB = 1642.8765 1-4 EEL = 24383.1963 VDWAALS = -2166.2073 EELEC = -31488.5776 EGB = -11760.6401 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 232.78 PRESS = 0.0 Etot = -4840.4722 EKtot = 5050.1790 EPtot = -9890.6512 BOND = 969.7667 ANGLE = 2763.1012 DIHED = 5705.8935 1-4 NB = 1663.9318 1-4 EEL = 24420.0229 VDWAALS = -2154.9211 EELEC = -32254.7277 EGB = -11003.7185 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 239.64 PRESS = 0.0 Etot = -4570.4531 EKtot = 5199.0030 EPtot = -9769.4560 BOND = 980.2015 ANGLE = 2799.9441 DIHED = 5748.7163 1-4 NB = 1689.7365 1-4 EEL = 24427.5378 VDWAALS = -2121.1257 EELEC = -32463.3534 EGB = -10831.1132 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 247.51 PRESS = 0.0 Etot = -4303.8845 EKtot = 5369.8095 EPtot = -9673.6940 BOND = 1014.5433 ANGLE = 2917.2278 DIHED = 5738.6797 1-4 NB = 1652.8769 1-4 EEL = 24441.3822 VDWAALS = -2119.1137 EELEC = -32611.7010 EGB = -10707.5891 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 255.32 PRESS = 0.0 Etot = -4039.9384 EKtot = 5539.2181 EPtot = -9579.1565 BOND = 1058.7808 ANGLE = 2927.2114 DIHED = 5741.5289 1-4 NB = 1658.6058 1-4 EEL = 24371.0784 VDWAALS = -2064.6185 EELEC = -32087.4583 EGB = -11184.2849 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 259.82 PRESS = 0.0 Etot = -3729.9836 EKtot = 5636.8522 EPtot = -9366.8358 BOND = 1078.0446 ANGLE = 3049.3683 DIHED = 5811.2364 1-4 NB = 1640.9496 1-4 EEL = 24315.9382 VDWAALS = -2039.0552 EELEC = -32316.8375 EGB = -10906.4801 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 269.70 PRESS = 0.0 Etot = -3431.6091 EKtot = 5851.1638 EPtot = -9282.7729 BOND = 1069.5295 ANGLE = 3070.2460 DIHED = 5822.8236 1-4 NB = 1684.6948 1-4 EEL = 24371.9965 VDWAALS = -2052.1204 EELEC = -32085.3065 EGB = -11164.6363 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 276.58 PRESS = 0.0 Etot = -3178.7476 EKtot = 6000.5309 EPtot = -9179.2786 BOND = 1138.6855 ANGLE = 3116.3130 DIHED = 5815.5744 1-4 NB = 1658.5795 1-4 EEL = 24312.6909 VDWAALS = -1984.1316 EELEC = -31540.2639 EGB = -11696.7264 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 283.38 PRESS = 0.0 Etot = -2898.4704 EKtot = 6147.9263 EPtot = -9046.3966 BOND = 1131.1447 ANGLE = 3224.3051 DIHED = 5840.0226 1-4 NB = 1701.1975 1-4 EEL = 24369.1444 VDWAALS = -2019.1612 EELEC = -32603.6971 EGB = -10689.3527 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 292.06 PRESS = 0.0 Etot = -2626.9061 EKtot = 6336.2164 EPtot = -8963.1225 BOND = 1095.1313 ANGLE = 3222.6372 DIHED = 5861.8081 1-4 NB = 1724.2971 1-4 EEL = 24438.2656 VDWAALS = -2008.0326 EELEC = -32279.7375 EGB = -11017.4917 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 299.20 PRESS = 0.0 Etot = -2354.6895 EKtot = 6491.1984 EPtot = -8845.8878 BOND = 1142.8896 ANGLE = 3242.0656 DIHED = 5938.4031 1-4 NB = 1701.0047 1-4 EEL = 24406.5130 VDWAALS = -2018.8760 EELEC = -31611.6867 EGB = -11646.2012 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 304.45 PRESS = 0.0 Etot = -2050.8792 EKtot = 6604.9920 EPtot = -8655.8712 BOND = 1185.5636 ANGLE = 3338.7760 DIHED = 5981.9056 1-4 NB = 1695.1492 1-4 EEL = 24417.9782 VDWAALS = -1990.3228 EELEC = -32536.4198 EGB = -10748.5010 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4300 TIME(PS) = 4.300 TEMP(K) = 314.03 PRESS = 0.0 Etot = -1757.7802 EKtot = 6812.8612 EPtot = -8570.6415 BOND = 1173.5437 ANGLE = 3397.4036 DIHED = 5977.7062 1-4 NB = 1733.2949 1-4 EEL = 24487.5292 VDWAALS = -1961.7198 EELEC = -32624.9109 EGB = -10753.4882 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4400 TIME(PS) = 4.400 TEMP(K) = 321.33 PRESS = 0.0 Etot = -1489.0153 EKtot = 6971.3505 EPtot = -8460.3658 BOND = 1193.5177 ANGLE = 3402.9689 DIHED = 6044.2526 1-4 NB = 1742.2726 1-4 EEL = 24518.6865 VDWAALS = -1910.6402 EELEC = -32128.3379 EGB = -11323.0859 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 4.500 TEMP(K) = 329.39 PRESS = 0.0 Etot = -1243.7089 EKtot = 7146.1430 EPtot = -8389.8519 BOND = 1251.5487 ANGLE = 3464.4786 DIHED = 6118.2678 1-4 NB = 1701.7546 1-4 EEL = 24388.6246 VDWAALS = -1958.7316 EELEC = -31836.5819 EGB = -11519.2128 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4600 TIME(PS) = 4.600 TEMP(K) = 334.95 PRESS = 0.0 Etot = -940.4706 EKtot = 7266.8640 EPtot = -8207.3346 BOND = 1257.3127 ANGLE = 3528.8833 DIHED = 6157.9007 1-4 NB = 1698.5877 1-4 EEL = 24390.8952 VDWAALS = -1930.5401 EELEC = -31956.6676 EGB = -11353.7066 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4700 TIME(PS) = 4.700 TEMP(K) = 343.32 PRESS = 0.0 Etot = -643.5941 EKtot = 7448.4915 EPtot = -8092.0856 BOND = 1268.9656 ANGLE = 3609.7984 DIHED = 6118.1599 1-4 NB = 1721.0972 1-4 EEL = 24442.7653 VDWAALS = -1918.8688 EELEC = -31766.5017 EGB = -11567.5014 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4800 TIME(PS) = 4.800 TEMP(K) = 352.69 PRESS = 0.0 Etot = -376.1581 EKtot = 7651.6547 EPtot = -8027.8128 BOND = 1284.1403 ANGLE = 3573.4339 DIHED = 6141.3941 1-4 NB = 1705.6578 1-4 EEL = 24510.5902 VDWAALS = -1841.5744 EELEC = -32169.7731 EGB = -11231.6815 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4900 TIME(PS) = 4.900 TEMP(K) = 358.42 PRESS = 0.0 Etot = -80.7423 EKtot = 7776.0462 EPtot = -7856.7884 BOND = 1292.5683 ANGLE = 3688.3988 DIHED = 6168.3955 1-4 NB = 1742.4205 1-4 EEL = 24556.7612 VDWAALS = -1851.8010 EELEC = -31878.3096 EGB = -11575.2221 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 5000 TIME(PS) = 5.000 TEMP(K) = 364.14 PRESS = 0.0 Etot = 221.1525 EKtot = 7900.1346 EPtot = -7678.9821 BOND = 1351.6865 ANGLE = 3772.7922 DIHED = 6239.0625 1-4 NB = 1749.2947 1-4 EEL = 24480.5795 VDWAALS = -1832.6434 EELEC = -31935.9314 EGB = -11503.8226 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5100 TIME(PS) = 5.100 TEMP(K) = 364.08 PRESS = 0.0 Etot = 237.0233 EKtot = 7898.6971 EPtot = -7661.6738 BOND = 1357.0257 ANGLE = 3796.0998 DIHED = 6196.5454 1-4 NB = 1731.1741 1-4 EEL = 24476.7933 VDWAALS = -1780.0039 EELEC = -31716.3542 EGB = -11722.9541 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5200 TIME(PS) = 5.200 TEMP(K) = 364.09 PRESS = 0.0 Etot = 247.7545 EKtot = 7898.9667 EPtot = -7651.2122 BOND = 1393.1405 ANGLE = 3850.8123 DIHED = 6144.8158 1-4 NB = 1726.2743 1-4 EEL = 24512.6529 VDWAALS = -1817.0172 EELEC = -32021.1292 EGB = -11440.7616 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5300 TIME(PS) = 5.300 TEMP(K) = 358.57 PRESS = 0.0 Etot = 264.0015 EKtot = 7779.3080 EPtot = -7515.3065 BOND = 1374.0155 ANGLE = 3832.6173 DIHED = 6190.9893 1-4 NB = 1770.9365 1-4 EEL = 24546.7365 VDWAALS = -1753.3441 EELEC = -31943.4794 EGB = -11533.7781 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5400 TIME(PS) = 5.400 TEMP(K) = 357.81 PRESS = 0.0 Etot = 283.8478 EKtot = 7762.8225 EPtot = -7478.9747 BOND = 1433.1852 ANGLE = 3918.1735 DIHED = 6217.7519 1-4 NB = 1724.3548 1-4 EEL = 24468.7830 VDWAALS = -1789.2130 EELEC = -31936.3524 EGB = -11515.6578 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 5.500 TEMP(K) = 358.47 PRESS = 0.0 Etot = 306.8835 EKtot = 7777.0817 EPtot = -7470.1982 BOND = 1428.8899 ANGLE = 3874.3220 DIHED = 6229.0507 1-4 NB = 1718.0368 1-4 EEL = 24456.2971 VDWAALS = -1764.1441 EELEC = -31895.4398 EGB = -11517.2107 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5600 TIME(PS) = 5.600 TEMP(K) = 361.67 PRESS = 0.0 Etot = 331.1990 EKtot = 7846.5346 EPtot = -7515.3355 BOND = 1411.4298 ANGLE = 3848.7566 DIHED = 6194.2206 1-4 NB = 1744.9006 1-4 EEL = 24432.6476 VDWAALS = -1736.0381 EELEC = -32341.6824 EGB = -11069.5702 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5700 TIME(PS) = 5.700 TEMP(K) = 357.10 PRESS = 0.0 Etot = 360.6862 EKtot = 7747.3836 EPtot = -7386.6974 BOND = 1473.6535 ANGLE = 3925.8711 DIHED = 6260.0656 1-4 NB = 1706.1266 1-4 EEL = 24385.4595 VDWAALS = -1754.5574 EELEC = -32509.9907 EGB = -10873.3256 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5800 TIME(PS) = 5.800 TEMP(K) = 363.84 PRESS = 0.0 Etot = 392.9166 EKtot = 7893.5782 EPtot = -7500.6616 BOND = 1406.8747 ANGLE = 3795.1646 DIHED = 6253.5764 1-4 NB = 1763.0346 1-4 EEL = 24468.0170 VDWAALS = -1749.9306 EELEC = -32506.4512 EGB = -10930.9471 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5900 TIME(PS) = 5.900 TEMP(K) = 361.52 PRESS = 0.0 Etot = 430.7454 EKtot = 7843.2195 EPtot = -7412.4741 BOND = 1445.6359 ANGLE = 3971.5222 DIHED = 6203.3913 1-4 NB = 1711.8340 1-4 EEL = 24407.2134 VDWAALS = -1763.8001 EELEC = -31616.8273 EGB = -11771.4435 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 6000 TIME(PS) = 6.000 TEMP(K) = 359.56 PRESS = 0.0 Etot = 469.5928 EKtot = 7800.6104 EPtot = -7331.0175 BOND = 1430.2750 ANGLE = 3971.5487 DIHED = 6237.5836 1-4 NB = 1753.6381 1-4 EEL = 24431.9108 VDWAALS = -1718.5630 EELEC = -31658.8065 EGB = -11778.6043 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6100 TIME(PS) = 6.100 TEMP(K) = 366.16 PRESS = 0.0 Etot = 509.5825 EKtot = 7943.8333 EPtot = -7434.2508 BOND = 1443.6751 ANGLE = 3886.7213 DIHED = 6217.8709 1-4 NB = 1731.6567 1-4 EEL = 24448.6901 VDWAALS = -1740.5488 EELEC = -31771.8572 EGB = -11650.4588 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6200 TIME(PS) = 6.200 TEMP(K) = 365.99 PRESS = 0.0 Etot = 554.6971 EKtot = 7940.2625 EPtot = -7385.5654 BOND = 1446.4253 ANGLE = 3990.8064 DIHED = 6167.6144 1-4 NB = 1758.6115 1-4 EEL = 24538.7127 VDWAALS = -1757.1412 EELEC = -31400.2485 EGB = -12130.3460 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6300 TIME(PS) = 6.300 TEMP(K) = 368.27 PRESS = 0.0 Etot = 597.7202 EKtot = 7989.5870 EPtot = -7391.8668 BOND = 1457.6040 ANGLE = 4007.0529 DIHED = 6159.0453 1-4 NB = 1743.8640 1-4 EEL = 24456.6987 VDWAALS = -1770.7504 EELEC = -31744.0958 EGB = -11701.2855 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6400 TIME(PS) = 6.400 TEMP(K) = 367.30 PRESS = 0.0 Etot = 647.5021 EKtot = 7968.6357 EPtot = -7321.1337 BOND = 1451.8241 ANGLE = 3990.8643 DIHED = 6157.1446 1-4 NB = 1763.5454 1-4 EEL = 24514.7214 VDWAALS = -1728.0641 EELEC = -31599.2690 EGB = -11871.9004 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 6.500 TEMP(K) = 375.20 PRESS = 0.0 Etot = 697.7617 EKtot = 8140.0020 EPtot = -7442.2403 BOND = 1505.3530 ANGLE = 3967.9738 DIHED = 6070.2502 1-4 NB = 1724.9828 1-4 EEL = 24478.1034 VDWAALS = -1755.6534 EELEC = -31250.1267 EGB = -12183.1234 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6600 TIME(PS) = 6.600 TEMP(K) = 369.33 PRESS = 0.0 Etot = 750.3546 EKtot = 8012.6773 EPtot = -7262.3228 BOND = 1507.0095 ANGLE = 4066.3880 DIHED = 6121.7565 1-4 NB = 1736.9997 1-4 EEL = 24436.4969 VDWAALS = -1711.6506 EELEC = -31578.8810 EGB = -11840.4417 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6700 TIME(PS) = 6.700 TEMP(K) = 367.37 PRESS = 0.0 Etot = 806.7737 EKtot = 7970.0470 EPtot = -7163.2734 BOND = 1517.4523 ANGLE = 4057.6989 DIHED = 6135.5580 1-4 NB = 1762.4220 1-4 EEL = 24499.1778 VDWAALS = -1689.6991 EELEC = -31728.9716 EGB = -11716.9115 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6800 TIME(PS) = 6.800 TEMP(K) = 369.51 PRESS = 0.0 Etot = 868.4308 EKtot = 8016.5682 EPtot = -7148.1374 BOND = 1504.2520 ANGLE = 4054.3369 DIHED = 6202.4450 1-4 NB = 1777.0738 1-4 EEL = 24485.9029 VDWAALS = -1717.6885 EELEC = -31034.4213 EGB = -12420.0380 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6900 TIME(PS) = 6.900 TEMP(K) = 371.24 PRESS = 0.0 Etot = 927.5514 EKtot = 8054.1961 EPtot = -7126.6448 BOND = 1462.2399 ANGLE = 4155.1351 DIHED = 6149.4539 1-4 NB = 1785.9045 1-4 EEL = 24534.4283 VDWAALS = -1725.0608 EELEC = -31902.0686 EGB = -11586.6772 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 7000 TIME(PS) = 7.000 TEMP(K) = 371.59 PRESS = 0.0 Etot = 994.1460 EKtot = 8061.7007 EPtot = -7067.5547 BOND = 1541.4850 ANGLE = 4130.9515 DIHED = 6206.2386 1-4 NB = 1757.4190 1-4 EEL = 24537.1281 VDWAALS = -1733.0469 EELEC = -31310.2681 EGB = -12197.4620 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7100 TIME(PS) = 7.100 TEMP(K) = 375.56 PRESS = 0.0 Etot = 1060.6364 EKtot = 8147.8850 EPtot = -7087.2486 BOND = 1485.4437 ANGLE = 4104.3648 DIHED = 6171.1983 1-4 NB = 1791.4052 1-4 EEL = 24619.3939 VDWAALS = -1696.0887 EELEC = -31720.9280 EGB = -11842.0378 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7200 TIME(PS) = 7.200 TEMP(K) = 379.12 PRESS = 0.0 Etot = 1130.3164 EKtot = 8224.9950 EPtot = -7094.6786 BOND = 1513.4346 ANGLE = 4091.1649 DIHED = 6204.3980 1-4 NB = 1779.5536 1-4 EEL = 24578.2932 VDWAALS = -1684.4852 EELEC = -32071.2181 EGB = -11505.8195 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7300 TIME(PS) = 7.300 TEMP(K) = 378.82 PRESS = 0.0 Etot = 1204.1156 EKtot = 8218.5438 EPtot = -7014.4282 BOND = 1578.6277 ANGLE = 4172.4961 DIHED = 6215.6500 1-4 NB = 1761.6204 1-4 EEL = 24481.3073 VDWAALS = -1744.5360 EELEC = -31453.8851 EGB = -12025.7086 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7400 TIME(PS) = 7.400 TEMP(K) = 375.72 PRESS = 0.0 Etot = 1279.9599 EKtot = 8151.2220 EPtot = -6871.2621 BOND = 1557.7479 ANGLE = 4271.9734 DIHED = 6277.0362 1-4 NB = 1750.5953 1-4 EEL = 24513.0074 VDWAALS = -1714.5588 EELEC = -31511.4439 EGB = -12015.6195 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 7.500 TEMP(K) = 374.87 PRESS = 0.0 Etot = 1357.8586 EKtot = 8132.8758 EPtot = -6775.0171 BOND = 1562.0207 ANGLE = 4278.8456 DIHED = 6257.8017 1-4 NB = 1774.1164 1-4 EEL = 24553.6477 VDWAALS = -1671.8178 EELEC = -31742.5648 EGB = -11787.0665 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7600 TIME(PS) = 7.600 TEMP(K) = 378.99 PRESS = 0.0 Etot = 1437.7635 EKtot = 8222.2701 EPtot = -6784.5066 BOND = 1552.4717 ANGLE = 4319.6749 DIHED = 6230.9558 1-4 NB = 1784.5713 1-4 EEL = 24577.6756 VDWAALS = -1682.9569 EELEC = -31861.2294 EGB = -11705.6695 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7700 TIME(PS) = 7.700 TEMP(K) = 384.40 PRESS = 0.0 Etot = 1520.6613 EKtot = 8339.5802 EPtot = -6818.9189 BOND = 1510.1409 ANGLE = 4257.4990 DIHED = 6245.9261 1-4 NB = 1806.5080 1-4 EEL = 24523.5278 VDWAALS = -1677.5938 EELEC = -31846.4183 EGB = -11638.5085 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7800 TIME(PS) = 7.800 TEMP(K) = 380.52 PRESS = 0.0 Etot = 1608.4736 EKtot = 8255.4422 EPtot = -6646.9686 BOND = 1623.2037 ANGLE = 4380.2937 DIHED = 6288.5023 1-4 NB = 1747.8303 1-4 EEL = 24566.8073 VDWAALS = -1702.0590 EELEC = -31614.6663 EGB = -11936.8807 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7900 TIME(PS) = 7.900 TEMP(K) = 386.19 PRESS = 0.0 Etot = 1697.6763 EKtot = 8378.4690 EPtot = -6680.7927 BOND = 1594.7520 ANGLE = 4292.4572 DIHED = 6355.2644 1-4 NB = 1791.4491 1-4 EEL = 24526.4035 VDWAALS = -1697.7124 EELEC = -31591.4270 EGB = -11951.9795 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 8000 TIME(PS) = 8.000 TEMP(K) = 390.35 PRESS = 0.0 Etot = 1787.0787 EKtot = 8468.6472 EPtot = -6681.5686 BOND = 1592.2300 ANGLE = 4321.7357 DIHED = 6271.0513 1-4 NB = 1814.9182 1-4 EEL = 24535.4148 VDWAALS = -1688.6373 EELEC = -31453.5428 EGB = -12074.7385 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8100 TIME(PS) = 8.100 TEMP(K) = 391.92 PRESS = 0.0 Etot = 1876.5170 EKtot = 8502.8475 EPtot = -6626.3305 BOND = 1651.3088 ANGLE = 4342.3484 DIHED = 6290.7146 1-4 NB = 1762.8101 1-4 EEL = 24589.3399 VDWAALS = -1716.1113 EELEC = -31763.1386 EGB = -11783.6023 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8200 TIME(PS) = 8.200 TEMP(K) = 395.43 PRESS = 0.0 Etot = 1965.4828 EKtot = 8578.9967 EPtot = -6613.5139 BOND = 1686.5961 ANGLE = 4403.6168 DIHED = 6222.7550 1-4 NB = 1746.7839 1-4 EEL = 24429.1284 VDWAALS = -1688.6422 EELEC = -31642.2261 EGB = -11771.5258 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8300 TIME(PS) = 8.300 TEMP(K) = 396.99 PRESS = 0.0 Etot = 2052.7754 EKtot = 8612.6722 EPtot = -6559.8969 BOND = 1639.9512 ANGLE = 4430.9644 DIHED = 6259.3066 1-4 NB = 1776.6048 1-4 EEL = 24513.1485 VDWAALS = -1679.5687 EELEC = -32083.7819 EGB = -11416.5220 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8400 TIME(PS) = 8.400 TEMP(K) = 394.93 PRESS = 0.0 Etot = 2141.7995 EKtot = 8567.9954 EPtot = -6426.1959 BOND = 1684.5290 ANGLE = 4558.3562 DIHED = 6265.0741 1-4 NB = 1753.4322 1-4 EEL = 24465.9514 VDWAALS = -1696.7155 EELEC = -31908.2834 EGB = -11548.5400 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 8.500 TEMP(K) = 400.75 PRESS = 0.0 Etot = 2230.6503 EKtot = 8694.3264 EPtot = -6463.6761 BOND = 1663.8361 ANGLE = 4477.3552 DIHED = 6332.5585 1-4 NB = 1765.1777 1-4 EEL = 24447.2150 VDWAALS = -1705.0159 EELEC = -31327.7472 EGB = -12117.0554 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8600 TIME(PS) = 8.600 TEMP(K) = 399.62 PRESS = 0.0 Etot = 2316.9825 EKtot = 8669.9066 EPtot = -6352.9241 BOND = 1732.5509 ANGLE = 4531.0972 DIHED = 6250.3527 1-4 NB = 1763.3317 1-4 EEL = 24471.0320 VDWAALS = -1669.1058 EELEC = -31430.1420 EGB = -12002.0409 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8700 TIME(PS) = 8.700 TEMP(K) = 403.89 PRESS = 0.0 Etot = 2403.6564 EKtot = 8762.4937 EPtot = -6358.8374 BOND = 1666.5284 ANGLE = 4496.7638 DIHED = 6285.9433 1-4 NB = 1828.8800 1-4 EEL = 24650.5208 VDWAALS = -1664.0284 EELEC = -31273.2100 EGB = -12350.2353 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8800 TIME(PS) = 8.800 TEMP(K) = 407.28 PRESS = 0.0 Etot = 2487.2040 EKtot = 8836.0529 EPtot = -6348.8489 BOND = 1775.4654 ANGLE = 4480.8154 DIHED = 6284.9769 1-4 NB = 1771.9867 1-4 EEL = 24537.8213 VDWAALS = -1645.1088 EELEC = -31334.6805 EGB = -12220.1253 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8900 TIME(PS) = 8.900 TEMP(K) = 412.99 PRESS = 0.0 Etot = 2571.1773 EKtot = 8959.8994 EPtot = -6388.7221 BOND = 1711.2322 ANGLE = 4492.5045 DIHED = 6318.4079 1-4 NB = 1772.9462 1-4 EEL = 24544.2578 VDWAALS = -1678.1504 EELEC = -31314.9122 EGB = -12235.0081 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 415.30 PRESS = 0.0 Etot = 2652.4660 EKtot = 9010.0677 EPtot = -6357.6017 BOND = 1674.3962 ANGLE = 4595.2471 DIHED = 6302.9780 1-4 NB = 1792.4334 1-4 EEL = 24429.3057 VDWAALS = -1704.9215 EELEC = -31401.3702 EGB = -12045.6703 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9100 TIME(PS) = 9.100 TEMP(K) = 413.71 PRESS = 0.0 Etot = 2733.7954 EKtot = 8975.4273 EPtot = -6241.6319 BOND = 1737.8840 ANGLE = 4579.4509 DIHED = 6321.8660 1-4 NB = 1788.1694 1-4 EEL = 24527.4846 VDWAALS = -1657.3299 EELEC = -31612.2125 EGB = -11926.9443 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9200 TIME(PS) = 9.200 TEMP(K) = 415.68 PRESS = 0.0 Etot = 2815.8023 EKtot = 9018.3179 EPtot = -6202.5156 BOND = 1672.5493 ANGLE = 4699.6283 DIHED = 6279.2794 1-4 NB = 1807.2262 1-4 EEL = 24576.4399 VDWAALS = -1723.3892 EELEC = -31265.0707 EGB = -12249.1788 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9300 TIME(PS) = 9.300 TEMP(K) = 411.45 PRESS = 0.0 Etot = 2895.6303 EKtot = 8926.4168 EPtot = -6030.7864 BOND = 1788.2414 ANGLE = 4654.5706 DIHED = 6367.6835 1-4 NB = 1809.6393 1-4 EEL = 24500.1335 VDWAALS = -1687.5161 EELEC = -31207.0200 EGB = -12256.5187 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9400 TIME(PS) = 9.400 TEMP(K) = 414.09 PRESS = 0.0 Etot = 2975.1956 EKtot = 8983.7920 EPtot = -6008.5964 BOND = 1803.8104 ANGLE = 4741.1712 DIHED = 6334.6117 1-4 NB = 1781.7381 1-4 EEL = 24418.7101 VDWAALS = -1675.8240 EELEC = -31109.0303 EGB = -12303.7835 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 9.500 TEMP(K) = 419.77 PRESS = 0.0 Etot = 3054.4804 EKtot = 9106.8900 EPtot = -6052.4096 BOND = 1791.5652 ANGLE = 4735.7009 DIHED = 6352.6522 1-4 NB = 1799.6388 1-4 EEL = 24483.7947 VDWAALS = -1713.8624 EELEC = -31404.5737 EGB = -12097.3252 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9600 TIME(PS) = 9.600 TEMP(K) = 426.50 PRESS = 0.0 Etot = 3131.3868 EKtot = 9252.8994 EPtot = -6121.5126 BOND = 1769.8239 ANGLE = 4665.1399 DIHED = 6350.2998 1-4 NB = 1801.2944 1-4 EEL = 24498.3000 VDWAALS = -1708.9210 EELEC = -31471.2338 EGB = -12026.2157 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9700 TIME(PS) = 9.700 TEMP(K) = 422.03 PRESS = 0.0 Etot = 3207.8742 EKtot = 9156.0288 EPtot = -5948.1546 BOND = 1807.5636 ANGLE = 4754.7199 DIHED = 6397.8309 1-4 NB = 1805.9796 1-4 EEL = 24592.2766 VDWAALS = -1698.9807 EELEC = -31571.9595 EGB = -12035.5850 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9800 TIME(PS) = 9.800 TEMP(K) = 425.72 PRESS = 0.0 Etot = 3284.6351 EKtot = 9236.0261 EPtot = -5951.3909 BOND = 1808.6938 ANGLE = 4768.5872 DIHED = 6360.3355 1-4 NB = 1796.0035 1-4 EEL = 24545.3377 VDWAALS = -1660.4049 EELEC = -31394.6053 EGB = -12175.3385 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9900 TIME(PS) = 9.900 TEMP(K) = 428.65 PRESS = 0.0 Etot = 3360.6300 EKtot = 9299.5605 EPtot = -5938.9306 BOND = 1797.3521 ANGLE = 4806.5606 DIHED = 6336.1807 1-4 NB = 1785.9697 1-4 EEL = 24424.8136 VDWAALS = -1676.1482 EELEC = -30854.7359 EGB = -12558.9231 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 430.81 PRESS = 0.0 Etot = 3433.5376 EKtot = 9346.4215 EPtot = -5912.8839 BOND = 1787.1364 ANGLE = 4800.2280 DIHED = 6336.8876 1-4 NB = 1831.0688 1-4 EEL = 24611.7522 VDWAALS = -1632.5789 EELEC = -31893.8005 EGB = -11753.5775 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10100 TIME(PS) = 10.100 TEMP(K) = 431.66 PRESS = 0.0 Etot = 3506.6580 EKtot = 9364.9830 EPtot = -5858.3251 BOND = 1869.6692 ANGLE = 4763.1085 DIHED = 6393.5143 1-4 NB = 1821.9242 1-4 EEL = 24623.0192 VDWAALS = -1680.2846 EELEC = -31793.9404 EGB = -11855.3355 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10200 TIME(PS) = 10.200 TEMP(K) = 434.58 PRESS = 0.0 Etot = 3576.5740 EKtot = 9428.2190 EPtot = -5851.6450 BOND = 1833.2706 ANGLE = 4864.0433 DIHED = 6371.2941 1-4 NB = 1802.4101 1-4 EEL = 24540.5882 VDWAALS = -1676.6327 EELEC = -31380.4858 EGB = -12206.1329 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10300 TIME(PS) = 10.300 TEMP(K) = 436.43 PRESS = 0.0 Etot = 3640.3459 EKtot = 9468.3341 EPtot = -5827.9882 BOND = 1810.8915 ANGLE = 4769.9485 DIHED = 6408.1994 1-4 NB = 1815.4781 1-4 EEL = 24590.7846 VDWAALS = -1645.9797 EELEC = -31960.3754 EGB = -11616.9352 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10400 TIME(PS) = 10.400 TEMP(K) = 435.47 PRESS = 0.0 Etot = 3705.0959 EKtot = 9447.6875 EPtot = -5742.5917 BOND = 1921.8760 ANGLE = 4929.9669 DIHED = 6362.1867 1-4 NB = 1777.1782 1-4 EEL = 24486.3068 VDWAALS = -1667.1835 EELEC = -31764.9505 EGB = -11787.9724 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10500 TIME(PS) = 10.500 TEMP(K) = 435.94 PRESS = 0.0 Etot = 3764.5494 EKtot = 9457.8928 EPtot = -5693.3434 BOND = 1849.5791 ANGLE = 4958.2964 DIHED = 6331.0743 1-4 NB = 1839.4309 1-4 EEL = 24524.0155 VDWAALS = -1630.4938 EELEC = -31755.6448 EGB = -11809.6010 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10600 TIME(PS) = 10.600 TEMP(K) = 435.79 PRESS = 0.0 Etot = 3821.9748 EKtot = 9454.4584 EPtot = -5632.4837 BOND = 1926.6805 ANGLE = 4906.0874 DIHED = 6331.2649 1-4 NB = 1868.6546 1-4 EEL = 24659.3877 VDWAALS = -1650.9496 EELEC = -31694.5291 EGB = -11979.0800 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10700 TIME(PS) = 10.700 TEMP(K) = 436.61 PRESS = 0.0 Etot = 3875.7193 EKtot = 9472.2461 EPtot = -5596.5268 BOND = 1890.2299 ANGLE = 5012.5361 DIHED = 6362.2399 1-4 NB = 1816.8844 1-4 EEL = 24479.8117 VDWAALS = -1661.1562 EELEC = -31638.7734 EGB = -11858.2993 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10800 TIME(PS) = 10.800 TEMP(K) = 439.57 PRESS = 0.0 Etot = 3927.0203 EKtot = 9536.6112 EPtot = -5609.5909 BOND = 1822.8067 ANGLE = 4988.0992 DIHED = 6392.2470 1-4 NB = 1828.9642 1-4 EEL = 24614.1550 VDWAALS = -1642.0827 EELEC = -31314.0698 EGB = -12299.7104 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10900 TIME(PS) = 10.900 TEMP(K) = 438.54 PRESS = 0.0 Etot = 3976.7571 EKtot = 9514.2597 EPtot = -5537.5026 BOND = 1895.8098 ANGLE = 5089.9092 DIHED = 6390.2006 1-4 NB = 1795.9394 1-4 EEL = 24491.4530 VDWAALS = -1674.1324 EELEC = -31378.7968 EGB = -12147.8855 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 11000 TIME(PS) = 11.000 TEMP(K) = 436.84 PRESS = 0.0 Etot = 4020.9659 EKtot = 9477.3349 EPtot = -5456.3690 BOND = 1889.3789 ANGLE = 4972.4116 DIHED = 6528.3284 1-4 NB = 1845.3331 1-4 EEL = 24574.5973 VDWAALS = -1689.7085 EELEC = -31656.2272 EGB = -11920.4826 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11100 TIME(PS) = 11.100 TEMP(K) = 438.17 PRESS = 0.0 Etot = 4062.9502 EKtot = 9506.2774 EPtot = -5443.3273 BOND = 1922.0023 ANGLE = 4999.8997 DIHED = 6394.1479 1-4 NB = 1856.3156 1-4 EEL = 24648.5200 VDWAALS = -1628.0055 EELEC = -31969.3107 EGB = -11666.8966 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11200 TIME(PS) = 11.200 TEMP(K) = 443.07 PRESS = 0.0 Etot = 4101.9187 EKtot = 9612.3696 EPtot = -5510.4510 BOND = 1911.6646 ANGLE = 5083.5372 DIHED = 6358.2952 1-4 NB = 1819.6998 1-4 EEL = 24533.2525 VDWAALS = -1654.3587 EELEC = -31763.5488 EGB = -11798.9928 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11300 TIME(PS) = 11.300 TEMP(K) = 449.75 PRESS = 0.0 Etot = 4135.3836 EKtot = 9757.3216 EPtot = -5621.9380 BOND = 1924.3305 ANGLE = 4934.6828 DIHED = 6321.5567 1-4 NB = 1822.0304 1-4 EEL = 24623.9614 VDWAALS = -1632.5509 EELEC = -32026.3580 EGB = -11589.5909 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11400 TIME(PS) = 11.400 TEMP(K) = 441.84 PRESS = 0.0 Etot = 4168.3703 EKtot = 9585.7319 EPtot = -5417.3616 BOND = 1894.3118 ANGLE = 5005.8840 DIHED = 6406.3561 1-4 NB = 1891.5430 1-4 EEL = 24772.0178 VDWAALS = -1608.3968 EELEC = -32030.7799 EGB = -11748.2976 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11500 TIME(PS) = 11.500 TEMP(K) = 443.91 PRESS = 0.0 Etot = 4198.2192 EKtot = 9630.7285 EPtot = -5432.5093 BOND = 1990.9113 ANGLE = 5103.0348 DIHED = 6370.1359 1-4 NB = 1814.8681 1-4 EEL = 24757.6154 VDWAALS = -1661.2781 EELEC = -32199.6654 EGB = -11608.1313 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11600 TIME(PS) = 11.600 TEMP(K) = 444.60 PRESS = 0.0 Etot = 4223.4182 EKtot = 9645.6109 EPtot = -5422.1927 BOND = 1954.1864 ANGLE = 5071.8907 DIHED = 6406.1907 1-4 NB = 1813.2454 1-4 EEL = 24676.0886 VDWAALS = -1645.9575 EELEC = -32171.2227 EGB = -11526.6142 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11700 TIME(PS) = 11.700 TEMP(K) = 445.68 PRESS = 0.0 Etot = 4246.4746 EKtot = 9669.1995 EPtot = -5422.7249 BOND = 1977.0495 ANGLE = 5030.7213 DIHED = 6422.5014 1-4 NB = 1842.2960 1-4 EEL = 24503.0566 VDWAALS = -1604.5515 EELEC = -32162.3994 EGB = -11431.3989 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11800 TIME(PS) = 11.800 TEMP(K) = 444.70 PRESS = 0.0 Etot = 4268.4483 EKtot = 9647.8096 EPtot = -5379.3613 BOND = 1933.6888 ANGLE = 5092.8208 DIHED = 6479.1440 1-4 NB = 1843.3620 1-4 EEL = 24615.9583 VDWAALS = -1647.4718 EELEC = -32090.5870 EGB = -11606.2765 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11900 TIME(PS) = 11.900 TEMP(K) = 446.12 PRESS = 0.0 Etot = 4287.1869 EKtot = 9678.6351 EPtot = -5391.4482 BOND = 1955.9287 ANGLE = 5180.9949 DIHED = 6391.5596 1-4 NB = 1828.1516 1-4 EEL = 24665.5874 VDWAALS = -1682.3599 EELEC = -32116.7821 EGB = -11614.5284 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 Translational and rotational motion removed KE Trans = 0.0000 KE Rot = 0.0000 C.O.M. Vel = 0.000000 NSTEP = 12000 TIME(PS) = 12.000 TEMP(K) = 445.76 PRESS = 0.0 Etot = 4303.1211 EKtot = 9670.8410 EPtot = -5367.7200 BOND = 1900.0332 ANGLE = 5212.8928 DIHED = 6363.9319 1-4 NB = 1845.9391 1-4 EEL = 24579.6232 VDWAALS = -1645.5338 EELEC = -31883.6894 EGB = -11740.9169 RESTRAINT = 0.0000 ------------------------------------------------------------------------------