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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 03:23:03
- | Executable path: sander
- | Working directory: /home/sebastian/all/5-R1
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACCYS-R1.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACCYS-R1.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACCYS-R1.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.424
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 03:23:01
- NATOM = 34 NTYPES = 9 NBONH = 17 MBONA = 16
- NTHETH = 37 MTHETA = 21 NPHIH = 64 MPHIA = 52
- NHPARM = 0 NPARM = 0 NNB = 170 NRES = 3
- NBONA = 16 NTHETA = 21 NPHIA = 52 NUMBND = 16
- NUMANG = 31 NPTRA = 32 NATYP = 14 NPHB = 0
- IFBOX = 0 NMXRS = 12 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 505898
- | Hollerith 107
- | Integer 26571
- | Max Pairs 561
- | nblistReal 408
- | nblist Int 1012731
- | Total 8017 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = 0.00000000
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 85.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 85. NUM_NOSHAKE = 0 CORRECTED RNDFP = 85.
- | TOTAL # of degrees of freedom (RNDF) = 85.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 393
- | TOTAL SIZE OF NONBOND LIST = 393
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 372.83 PRESS = 0.0
- Etot = 7.8054 EKtot = 31.4878 EPtot = -23.6824
- BOND = 0.5404 ANGLE = 2.8029 DIHED = 12.9181
- 1-4 NB = 7.7347 1-4 EEL = 214.1237 VDWAALS = -3.0043
- EELEC = -258.7979 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.767257 0.151561 -0.951336
- | RE_POSITION Moving by -1.550989 0.798278 -0.597542
- | RE_POSITION Moving by 0.936928 1.622422 1.912079
- | RE_POSITION Moving by -0.526656 1.697760 0.233948
- | RE_POSITION Moving by -1.921567 -1.482090 0.201493
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 303.29 PRESS = 0.0
- Etot = -29.4615 EKtot = 25.6146 EPtot = -55.0761
- BOND = 5.3217 ANGLE = 22.7394 DIHED = 32.6958
- 1-4 NB = 3.6894 1-4 EEL = 224.0362 VDWAALS = -0.6850
- EELEC = -342.8735 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.803556 -1.617065 -3.808899
- | RE_POSITION Moving by -0.536395 -2.215242 -0.906952
- | RE_POSITION Moving by -0.261492 0.049524 1.919458
- | RE_POSITION Moving by 1.738076 0.178398 0.238309
- | RE_POSITION Moving by -0.455436 -0.703416 -0.108027
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 257.81 PRESS = 0.0
- Etot = -24.9342 EKtot = 21.7738 EPtot = -46.7080
- BOND = 5.6627 ANGLE = 29.0933 DIHED = 32.6308
- 1-4 NB = 4.9320 1-4 EEL = 208.9476 VDWAALS = 1.6392
- EELEC = -329.6136 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.220255 -1.591325 -1.689958
- | RE_POSITION Moving by 1.046490 0.216454 1.008473
- | RE_POSITION Moving by -0.023678 1.397290 0.385189
- | RE_POSITION Moving by 1.013162 -0.076182 0.264087
- | RE_POSITION Moving by 1.806099 0.878875 0.324784
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 278.19 PRESS = 0.0
- Etot = -38.2045 EKtot = 23.4947 EPtot = -61.6993
- BOND = 5.5142 ANGLE = 15.1791 DIHED = 28.2620
- 1-4 NB = 5.4688 1-4 EEL = 217.3877 VDWAALS = 2.0560
- EELEC = -335.5670 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.751102 2.522483 0.187431
- | RE_POSITION Moving by 1.450231 3.740794 -1.353538
- | RE_POSITION Moving by 0.559077 2.492247 2.276379
- | RE_POSITION Moving by -0.744196 0.381029 0.447105
- | RE_POSITION Moving by 0.481097 1.198009 -1.864855
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 254.07 PRESS = 0.0
- Etot = -32.5212 EKtot = 21.4575 EPtot = -53.9787
- BOND = 5.3691 ANGLE = 20.5322 DIHED = 32.9847
- 1-4 NB = 4.5603 1-4 EEL = 211.8230 VDWAALS = 0.5880
- EELEC = -329.8361 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.920582 -0.643245 -2.398522
- | RE_POSITION Moving by 0.021221 -2.857049 -1.416603
- | RE_POSITION Moving by 1.064672 0.955468 0.522598
- | RE_POSITION Moving by -0.132916 -0.958836 0.963461
- | RE_POSITION Moving by 0.822455 0.921473 0.749614
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 259.68 PRESS = 0.0
- Etot = -31.5680 EKtot = 21.9312 EPtot = -53.4993
- BOND = 5.3936 ANGLE = 16.2309 DIHED = 30.8220
- 1-4 NB = 5.1934 1-4 EEL = 215.1341 VDWAALS = 7.5230
- EELEC = -333.7962 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.638890 0.958407 1.142603
- | RE_POSITION Moving by 1.097577 1.338222 0.480498
- | RE_POSITION Moving by -0.005421 -0.654741 0.502752
- | RE_POSITION Moving by 0.484786 0.151547 0.181906
- | RE_POSITION Moving by 2.564331 -2.019667 -0.033849
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 389.44 PRESS = 0.0
- Etot = -22.6437 EKtot = 32.8908 EPtot = -55.5345
- BOND = 4.7444 ANGLE = 19.6078 DIHED = 29.2257
- 1-4 NB = 6.4308 1-4 EEL = 220.7191 VDWAALS = -3.7266
- EELEC = -332.5357 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.444395 -4.132200 0.951332
- | RE_POSITION Moving by 0.225621 2.401285 -3.546639
- | RE_POSITION Moving by 2.090745 2.464964 -2.360853
- | RE_POSITION Moving by 2.006457 0.386155 1.050952
- | RE_POSITION Moving by 0.117981 -2.637710 2.274814
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 320.43 PRESS = 0.0
- Etot = -26.3616 EKtot = 27.0624 EPtot = -53.4241
- BOND = 4.4425 ANGLE = 25.1940 DIHED = 25.9461
- 1-4 NB = 5.5609 1-4 EEL = 216.3752 VDWAALS = -2.7441
- EELEC = -328.1987 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.983107 -0.814821 -1.660762
- | RE_POSITION Moving by 0.927793 -0.282802 1.476237
- | RE_POSITION Moving by 1.039193 -1.319634 2.805339
- | RE_POSITION Moving by -0.699576 0.569368 1.576237
- | RE_POSITION Moving by 0.960167 -2.412407 -1.454119
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 277.53 PRESS = 0.0
- Etot = -31.1424 EKtot = 23.4388 EPtot = -54.5812
- BOND = 4.0806 ANGLE = 15.6547 DIHED = 32.2016
- 1-4 NB = 6.3062 1-4 EEL = 217.2602 VDWAALS = 0.9499
- EELEC = -331.0343 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.727241 -2.356100 0.113088
- | RE_POSITION Moving by 0.920225 -0.028081 -1.005662
- | RE_POSITION Moving by 0.749202 -0.191314 1.289734
- | RE_POSITION Moving by 0.431871 1.156815 -0.872793
- | RE_POSITION Moving by 0.609344 0.134543 -0.139675
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 258.06 PRESS = 0.0
- Etot = -32.2222 EKtot = 21.7947 EPtot = -54.0169
- BOND = 6.6090 ANGLE = 15.6856 DIHED = 32.5679
- 1-4 NB = 6.4533 1-4 EEL = 213.0647 VDWAALS = -2.1046
- EELEC = -326.2928 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.077739 -0.933993 1.873719
- | RE_POSITION Moving by 1.676932 0.202591 -0.417101
- | RE_POSITION Moving by -2.066504 0.652560 1.792883
- | RE_POSITION Moving by -0.417085 -1.800446 2.336290
- | RE_POSITION Moving by 1.060175 0.817741 0.507531
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 254.06 PRESS = 0.0
- Etot = -33.2472 EKtot = 21.4567 EPtot = -54.7039
- BOND = 5.7259 ANGLE = 19.9934 DIHED = 25.7991
- 1-4 NB = 5.8278 1-4 EEL = 216.4511 VDWAALS = -3.5913
- EELEC = -324.9098 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.376743 0.302427 -0.221598
- | RE_POSITION Moving by -0.434550 -0.910237 -2.237761
- | RE_POSITION Moving by -0.646426 0.023656 -0.308581
- | RE_POSITION Moving by 1.356745 0.034164 1.800576
- | RE_POSITION Moving by 2.366214 2.254783 0.676461
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 306.68 PRESS = 0.0
- Etot = -30.2200 EKtot = 25.9012 EPtot = -56.1212
- BOND = 7.0911 ANGLE = 17.0931 DIHED = 30.5246
- 1-4 NB = 3.1391 1-4 EEL = 211.1304 VDWAALS = 3.5998
- EELEC = -328.6992 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.671992 1.590595 1.249620
- | RE_POSITION Moving by 0.451685 0.832890 -1.598251
- | RE_POSITION Moving by -2.036287 0.691637 2.312478
- | RE_POSITION Moving by -0.309750 -0.358761 1.455196
- | RE_POSITION Moving by 0.570757 -0.495847 1.875008
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 324.82 PRESS = 0.0
- Etot = -24.8746 EKtot = 27.4328 EPtot = -52.3074
- BOND = 6.5562 ANGLE = 19.7486 DIHED = 30.5982
- 1-4 NB = 6.0909 1-4 EEL = 211.9454 VDWAALS = -0.4107
- EELEC = -326.8360 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.838284 -1.761173 -0.925291
- | RE_POSITION Moving by 1.259109 -1.337895 -2.490299
- | RE_POSITION Moving by -0.981694 -0.525263 -1.317669
- | RE_POSITION Moving by -1.444174 1.437530 -0.187688
- | RE_POSITION Moving by 1.300618 0.758211 0.779493
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 309.15 PRESS = 0.0
- Etot = -33.5072 EKtot = 26.1092 EPtot = -59.6164
- BOND = 8.5145 ANGLE = 13.0902 DIHED = 25.9236
- 1-4 NB = 5.0584 1-4 EEL = 217.5760 VDWAALS = 4.9389
- EELEC = -334.7179 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.910972 2.027361 1.404873
- | RE_POSITION Moving by 0.826668 0.994487 3.418728
- | RE_POSITION Moving by 3.103122 0.827195 -2.581787
- | RE_POSITION Moving by 1.163608 -3.725193 -0.829689
- | RE_POSITION Moving by 2.382604 -2.177881 -2.711076
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 296.68 PRESS = 0.0
- Etot = -31.5205 EKtot = 25.0567 EPtot = -56.5772
- BOND = 4.9193 ANGLE = 17.0009 DIHED = 27.3363
- 1-4 NB = 5.6091 1-4 EEL = 215.3663 VDWAALS = 0.8480
- EELEC = -327.6572 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.484950 2.898501 -1.055851
- | RE_POSITION Moving by -2.630701 -0.226139 -0.586301
- | RE_POSITION Moving by -3.371298 -0.262471 -0.409137
- | RE_POSITION Moving by -1.479233 -0.943624 -2.430287
- | RE_POSITION Moving by -1.037729 -0.257148 -0.251204
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 284.66 PRESS = 0.0
- Etot = -32.9799 EKtot = 24.0411 EPtot = -57.0210
- BOND = 7.0660 ANGLE = 16.4862 DIHED = 28.3497
- 1-4 NB = 5.0710 1-4 EEL = 215.7712 VDWAALS = 4.7594
- EELEC = -334.5245 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.163859 -0.749795 0.379505
- | RE_POSITION Moving by -0.157386 -1.132446 0.063414
- | RE_POSITION Moving by -1.723904 -1.039461 1.416649
- | RE_POSITION Moving by -0.809792 -0.691553 1.160988
- | RE_POSITION Moving by 0.360424 -1.973542 -1.971837
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 228.90 PRESS = 0.0
- Etot = -40.1666 EKtot = 19.3318 EPtot = -59.4984
- BOND = 5.1279 ANGLE = 17.1429 DIHED = 25.9413
- 1-4 NB = 6.1662 1-4 EEL = 218.1886 VDWAALS = 3.5665
- EELEC = -335.6319 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.750478 -0.992725 -0.993976
- | RE_POSITION Moving by -0.405019 1.057814 0.497943
- | RE_POSITION Moving by 1.384437 0.902358 -0.257026
- | RE_POSITION Moving by 0.921508 -1.885562 2.008215
- | RE_POSITION Moving by -0.303445 -1.084805 4.437818
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 275.79 PRESS = 0.0
- Etot = -40.9025 EKtot = 23.2922 EPtot = -64.1948
- BOND = 2.3950 ANGLE = 15.2720 DIHED = 26.4938
- 1-4 NB = 3.9911 1-4 EEL = 212.4976 VDWAALS = 1.3387
- EELEC = -326.1830 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.837008 2.057831 1.165465
- | RE_POSITION Moving by -0.571353 1.972151 -0.291370
- | RE_POSITION Moving by -3.171584 2.274249 0.425503
- | RE_POSITION Moving by -2.229068 2.763351 -0.728659
- | RE_POSITION Moving by 2.102588 1.825395 -0.277989
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 307.31 PRESS = 0.0
- Etot = -28.3463 EKtot = 25.9542 EPtot = -54.3005
- BOND = 3.4646 ANGLE = 20.8861 DIHED = 28.4022
- 1-4 NB = 5.4768 1-4 EEL = 209.1983 VDWAALS = 0.1294
- EELEC = -321.8578 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.973246 2.414234 -0.284859
- | RE_POSITION Moving by -0.121457 1.334516 -1.569082
- | RE_POSITION Moving by 0.342743 2.252131 -1.107298
- | RE_POSITION Moving by 0.622137 -0.128621 -0.951600
- | RE_POSITION Moving by -0.167400 0.609931 0.833657
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 216.02 PRESS = 0.0
- Etot = -40.6681 EKtot = 18.2442 EPtot = -58.9124
- BOND = 1.7386 ANGLE = 18.4235 DIHED = 28.8505
- 1-4 NB = 6.5147 1-4 EEL = 218.5873 VDWAALS = 3.2016
- EELEC = -336.2286 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.180220 -0.453021 -0.439567
- | RE_POSITION Moving by -1.525870 -0.224703 -2.547805
- | RE_POSITION Moving by 2.282296 -2.408167 0.658450
- | RE_POSITION Moving by -0.065119 0.191497 -1.281969
- | RE_POSITION Moving by -2.344805 0.986812 -0.069398
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 345.91 PRESS = 0.0
- Etot = -24.6771 EKtot = 29.2142 EPtot = -53.8913
- BOND = 7.9187 ANGLE = 17.9498 DIHED = 28.7611
- 1-4 NB = 5.3590 1-4 EEL = 208.9434 VDWAALS = 0.9566
- EELEC = -323.7800 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.553498 0.911195 -0.713929
- | RE_POSITION Moving by -1.008782 0.581596 -0.568966
- | RE_POSITION Moving by 2.285022 2.597496 0.153976
- | RE_POSITION Moving by 0.438126 2.517445 1.807597
- | RE_POSITION Moving by 2.009716 2.459887 0.215227
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 356.34 PRESS = 0.0
- Etot = -17.0591 EKtot = 30.0945 EPtot = -47.1536
- BOND = 6.1684 ANGLE = 25.9358 DIHED = 31.6434
- 1-4 NB = 6.1962 1-4 EEL = 216.5251 VDWAALS = 0.5266
- EELEC = -334.1490 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.287107 -0.965794 1.328335
- | RE_POSITION Moving by -0.901695 0.213236 0.241729
- | RE_POSITION Moving by -1.673448 -1.996000 1.431687
- | RE_POSITION Moving by 0.002413 -3.713354 -0.029740
- | RE_POSITION Moving by 0.047292 0.292619 3.293551
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 283.98 PRESS = 0.0
- Etot = -28.6329 EKtot = 23.9841 EPtot = -52.6170
- BOND = 5.1316 ANGLE = 22.1433 DIHED = 28.7124
- 1-4 NB = 3.6465 1-4 EEL = 211.8771 VDWAALS = 3.2464
- EELEC = -327.3743 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.686211 -0.117330 -2.276529
- | RE_POSITION Moving by -1.011917 -0.511662 -1.444510
- | RE_POSITION Moving by -2.463821 0.047355 -1.821793
- | RE_POSITION Moving by -1.224151 -4.090170 0.249480
- | RE_POSITION Moving by 0.907336 -3.142887 -1.472924
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 374.75 PRESS = 0.0
- Etot = -23.0170 EKtot = 31.6495 EPtot = -54.6666
- BOND = 8.4431 ANGLE = 16.2351 DIHED = 27.3703
- 1-4 NB = 6.0819 1-4 EEL = 217.4929 VDWAALS = -0.7308
- EELEC = -329.5591 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.327530 -0.000686 -0.842628
- | RE_POSITION Moving by 1.987752 -0.011619 -0.265136
- | RE_POSITION Moving by 0.359576 -0.032474 -0.332912
- | RE_POSITION Moving by 0.317021 1.877843 1.331752
- | RE_POSITION Moving by 1.205205 -0.930875 -0.090630
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 244.12 PRESS = 0.0
- Etot = -22.7263 EKtot = 20.6172 EPtot = -43.3435
- BOND = 11.1260 ANGLE = 19.0355 DIHED = 31.0907
- 1-4 NB = 5.1357 1-4 EEL = 208.8075 VDWAALS = 1.3321
- EELEC = -319.8709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.113551 -1.924147 -2.585506
- | RE_POSITION Moving by -0.029186 0.096023 -2.265557
- | RE_POSITION Moving by -2.310500 1.382234 0.725363
- | RE_POSITION Moving by -0.720355 2.990370 0.115588
- | RE_POSITION Moving by -1.120107 0.531127 -0.636438
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 305.83 PRESS = 0.0
- Etot = -27.4000 EKtot = 25.8288 EPtot = -53.2288
- BOND = 6.2311 ANGLE = 19.3012 DIHED = 29.5775
- 1-4 NB = 4.2101 1-4 EEL = 212.5098 VDWAALS = 1.2670
- EELEC = -326.3256 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.105960 -2.258356 -0.367761
- | RE_POSITION Moving by -1.643929 0.244198 2.565308
- | RE_POSITION Moving by -0.395288 -0.925004 2.000683
- | RE_POSITION Moving by 0.927838 0.599949 0.392578
- | RE_POSITION Moving by -2.573099 0.612314 0.760933
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 241.99 PRESS = 0.0
- Etot = -33.2760 EKtot = 20.4377 EPtot = -53.7138
- BOND = 6.1071 ANGLE = 16.1130 DIHED = 30.9577
- 1-4 NB = 6.6054 1-4 EEL = 213.6710 VDWAALS = 3.3754
- EELEC = -330.5433 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.128312 -0.154897 0.986065
- | RE_POSITION Moving by 2.010410 -0.746467 2.448095
- | RE_POSITION Moving by 5.169888 -1.314993 0.034528
- | RE_POSITION Moving by -0.668571 -0.447955 -1.382349
- | RE_POSITION Moving by -1.480819 -0.293420 0.806049
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 292.95 PRESS = 0.0
- Etot = -28.7318 EKtot = 24.7416 EPtot = -53.4734
- BOND = 6.8404 ANGLE = 21.4246 DIHED = 29.6361
- 1-4 NB = 4.6031 1-4 EEL = 214.0905 VDWAALS = 4.3802
- EELEC = -334.4483 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.349031 1.037255 -0.226119
- | RE_POSITION Moving by 1.872048 3.013325 -1.470680
- | RE_POSITION Moving by -0.329160 -1.940916 -1.539194
- | RE_POSITION Moving by -0.598338 -1.437257 -0.508142
- | RE_POSITION Moving by -0.699572 0.882187 1.683851
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 211.36 PRESS = 0.0
- Etot = -37.9146 EKtot = 17.8503 EPtot = -55.7649
- BOND = 4.1524 ANGLE = 16.0250 DIHED = 29.7243
- 1-4 NB = 6.3296 1-4 EEL = 221.5998 VDWAALS = 0.8196
- EELEC = -334.4156 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.753007 -2.527701 -1.327384
- | RE_POSITION Moving by -1.938587 0.762981 -0.569346
- | RE_POSITION Moving by -1.763489 2.099000 0.050352
- | RE_POSITION Moving by -2.004205 -1.289757 2.012135
- | RE_POSITION Moving by -0.123750 -0.330088 1.038898
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 336.67 PRESS = 0.0
- Etot = -33.7041 EKtot = 28.4339 EPtot = -62.1379
- BOND = 3.8193 ANGLE = 14.8121 DIHED = 28.1054
- 1-4 NB = 5.7791 1-4 EEL = 221.7629 VDWAALS = 1.1246
- EELEC = -337.5413 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.585424 0.447286 1.610264
- | RE_POSITION Moving by -1.869763 -0.888710 0.050295
- | RE_POSITION Moving by -2.072009 0.646365 2.751777
- | RE_POSITION Moving by 0.049644 -2.153436 0.330051
- | RE_POSITION Moving by 0.706131 -0.768125 0.203495
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 360.90 PRESS = 0.0
- Etot = -20.9199 EKtot = 30.4802 EPtot = -51.4001
- BOND = 6.2794 ANGLE = 19.9323 DIHED = 31.3092
- 1-4 NB = 6.6457 1-4 EEL = 220.7533 VDWAALS = 2.5420
- EELEC = -338.8620 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.002132 -0.068670 -0.758279
- | RE_POSITION Moving by -2.814849 1.640680 -1.030607
- | RE_POSITION Moving by -1.385578 1.905845 -2.381160
- | RE_POSITION Moving by 0.061586 2.110939 2.658286
- | RE_POSITION Moving by 0.163504 2.154029 3.658775
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 326.03 PRESS = 0.0
- Etot = -23.9661 EKtot = 27.5350 EPtot = -51.5011
- BOND = 11.0888 ANGLE = 19.7605 DIHED = 26.4898
- 1-4 NB = 4.6800 1-4 EEL = 213.1201 VDWAALS = 0.1082
- EELEC = -326.7485 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.128816 -0.332647 0.797311
- | RE_POSITION Moving by -1.467328 0.429678 -2.432851
- | RE_POSITION Moving by 0.728148 1.394624 -0.528773
- | RE_POSITION Moving by -0.902493 -3.982584 0.087324
- | RE_POSITION Moving by 2.640157 0.352119 -0.498604
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 297.25 PRESS = 0.0
- Etot = -32.1306 EKtot = 25.1043 EPtot = -57.2349
- BOND = 6.4699 ANGLE = 15.4093 DIHED = 23.8714
- 1-4 NB = 6.6852 1-4 EEL = 222.9571 VDWAALS = 1.2431
- EELEC = -333.8709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.641723 1.618057 0.563651
- | RE_POSITION Moving by 0.987403 0.314154 0.364042
- | RE_POSITION Moving by 0.958743 0.249607 1.558183
- | RE_POSITION Moving by -3.556170 1.687322 -0.326021
- | RE_POSITION Moving by -1.486998 0.270081 -1.713522
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 280.56 PRESS = 0.0
- Etot = -37.3839 EKtot = 23.6946 EPtot = -61.0785
- BOND = 5.6305 ANGLE = 11.8907 DIHED = 29.6735
- 1-4 NB = 6.4571 1-4 EEL = 220.3927 VDWAALS = 0.5977
- EELEC = -335.7207 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.612883 -0.057549 0.620026
- | RE_POSITION Moving by 0.097470 -0.715321 0.405192
- | RE_POSITION Moving by 0.314678 1.460269 -2.821440
- | RE_POSITION Moving by 0.459342 2.615412 -0.853723
- | RE_POSITION Moving by 1.878763 -0.561776 -3.550362
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 295.03 PRESS = 0.0
- Etot = -32.1250 EKtot = 24.9173 EPtot = -57.0423
- BOND = 7.2502 ANGLE = 18.6362 DIHED = 28.5527
- 1-4 NB = 3.6440 1-4 EEL = 210.5684 VDWAALS = -0.2816
- EELEC = -325.4122 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.335517 -3.536509 -0.929954
- | RE_POSITION Moving by 0.012005 -0.740560 -3.028891
- | RE_POSITION Moving by 0.165407 0.878842 0.247725
- | RE_POSITION Moving by 1.554368 -2.979660 -2.263722
- | RE_POSITION Moving by 3.258176 -0.672505 0.004999
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 348.22 PRESS = 0.0
- Etot = -21.1828 EKtot = 29.4091 EPtot = -50.5919
- BOND = 6.9956 ANGLE = 18.7029 DIHED = 29.6296
- 1-4 NB = 5.7432 1-4 EEL = 223.1835 VDWAALS = -0.8617
- EELEC = -333.9849 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.294903 -0.710668 0.653472
- | RE_POSITION Moving by 0.520718 -1.905250 1.779895
- | RE_POSITION Moving by -1.600140 -0.321059 1.902019
- | RE_POSITION Moving by -1.051911 -1.289255 0.196771
- | RE_POSITION Moving by 0.903771 0.348652 -0.749366
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 240.55 PRESS = 0.0
- Etot = -36.1392 EKtot = 20.3162 EPtot = -56.4554
- BOND = 8.1798 ANGLE = 18.4522 DIHED = 28.5933
- 1-4 NB = 3.9601 1-4 EEL = 211.7915 VDWAALS = 0.8681
- EELEC = -328.3003 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.176629 -1.734349 1.509170
- | RE_POSITION Moving by 2.107064 -0.080151 -1.943099
- | RE_POSITION Moving by 1.964467 -3.494531 0.083077
- | RE_POSITION Moving by -1.192417 1.603434 2.730109
- | RE_POSITION Moving by -3.085658 -1.449325 1.090484
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 306.50 PRESS = 0.0
- Etot = -31.5580 EKtot = 25.8853 EPtot = -57.4434
- BOND = 6.8702 ANGLE = 14.7147 DIHED = 27.4744
- 1-4 NB = 5.4911 1-4 EEL = 216.1163 VDWAALS = 0.9160
- EELEC = -329.0261 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.245712 -2.761457 0.627331
- | RE_POSITION Moving by 0.144790 -1.358895 -0.685338
- | RE_POSITION Moving by 0.768553 -0.257872 -1.992933
- | RE_POSITION Moving by 1.174444 0.384513 1.145851
- | RE_POSITION Moving by 0.781020 0.398838 1.419839
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 307.68 PRESS = 0.0
- Etot = -35.9758 EKtot = 25.9854 EPtot = -61.9612
- BOND = 1.4342 ANGLE = 17.4839 DIHED = 28.4770
- 1-4 NB = 4.8242 1-4 EEL = 215.9943 VDWAALS = 1.6124
- EELEC = -331.7871 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.921062 1.798728 -1.548952
- | RE_POSITION Moving by 3.735066 -0.706140 -0.870684
- | RE_POSITION Moving by -0.037108 -3.027975 -0.521290
- | RE_POSITION Moving by 1.356054 0.931163 -0.582332
- | RE_POSITION Moving by 0.870849 -1.374656 0.634974
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 292.09 PRESS = 0.0
- Etot = -32.0831 EKtot = 24.6686 EPtot = -56.7517
- BOND = 8.0134 ANGLE = 14.4972 DIHED = 30.7212
- 1-4 NB = 6.5441 1-4 EEL = 219.3347 VDWAALS = 3.4348
- EELEC = -339.2970 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.476800 -0.984864 0.129692
- | RE_POSITION Moving by -2.417548 1.527441 -0.074911
- | RE_POSITION Moving by -0.820025 3.079275 -0.422244
- | RE_POSITION Moving by -2.433462 2.759322 -0.437301
- | RE_POSITION Moving by -0.424186 -0.168353 -2.170553
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 342.31 PRESS = 0.0
- Etot = -26.8190 EKtot = 28.9099 EPtot = -55.7289
- BOND = 3.3864 ANGLE = 15.4527 DIHED = 30.9347
- 1-4 NB = 6.4760 1-4 EEL = 218.9996 VDWAALS = 4.1765
- EELEC = -335.1549 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.550824 -0.176991 -2.937871
- | RE_POSITION Moving by 1.826323 -0.830819 0.414423
- | RE_POSITION Moving by 1.691327 -0.612020 0.665300
- | RE_POSITION Moving by 0.411759 -1.767770 2.018210
- | RE_POSITION Moving by 1.165327 -2.785639 0.566349
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 341.47 PRESS = 0.0
- Etot = -32.8950 EKtot = 28.8392 EPtot = -61.7342
- BOND = 5.0196 ANGLE = 16.7319 DIHED = 27.3868
- 1-4 NB = 4.4636 1-4 EEL = 221.4494 VDWAALS = 2.5270
- EELEC = -339.3126 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.199573 0.818771 -1.877769
- | RE_POSITION Moving by -0.769565 0.076248 -0.157126
- | RE_POSITION Moving by 0.131298 -1.746262 -0.463214
- | RE_POSITION Moving by -0.068677 -2.194019 0.758316
- | RE_POSITION Moving by -1.549070 -0.273938 0.488878
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 401.00 PRESS = 0.0
- Etot = -20.7208 EKtot = 33.8664 EPtot = -54.5871
- BOND = 6.7729 ANGLE = 12.4116 DIHED = 28.8958
- 1-4 NB = 5.7843 1-4 EEL = 215.0096 VDWAALS = 1.1621
- EELEC = -324.6235 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.487364 -1.389120 0.015629
- | RE_POSITION Moving by -1.198835 0.700757 0.670411
- | RE_POSITION Moving by -2.746950 -0.460763 0.424604
- | RE_POSITION Moving by -1.237149 -0.212491 2.002802
- | RE_POSITION Moving by -0.755985 1.737966 -2.480266
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 489.21 PRESS = 0.0
- Etot = -17.3239 EKtot = 41.3163 EPtot = -58.6402
- BOND = 4.5963 ANGLE = 15.3439 DIHED = 25.5380
- 1-4 NB = 5.4495 1-4 EEL = 213.9811 VDWAALS = 2.8744
- EELEC = -326.4234 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.578920 0.602770 3.265864
- | RE_POSITION Moving by 0.227798 1.499029 -2.981833
- | RE_POSITION Moving by -0.251401 -1.797621 1.132142
- | RE_POSITION Moving by -2.337273 -0.936887 1.784676
- | RE_POSITION Moving by 0.672264 -1.038593 2.289952
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 301.23 PRESS = 0.0
- Etot = -30.7011 EKtot = 25.4409 EPtot = -56.1420
- BOND = 5.1053 ANGLE = 20.9029 DIHED = 28.4140
- 1-4 NB = 5.0695 1-4 EEL = 215.6143 VDWAALS = 4.1118
- EELEC = -335.3598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.012810 0.422639 1.600274
- | RE_POSITION Moving by 0.409703 -1.122145 -0.342610
- | RE_POSITION Moving by -1.359831 -2.533271 -1.351571
- | RE_POSITION Moving by 0.012498 -3.311399 1.761114
- | RE_POSITION Moving by -0.697364 -1.172455 -0.501542
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 212.31 PRESS = 0.0
- Etot = -36.2840 EKtot = 17.9306 EPtot = -54.2146
- BOND = 6.4290 ANGLE = 16.8440 DIHED = 29.1027
- 1-4 NB = 6.0261 1-4 EEL = 213.6675 VDWAALS = -2.8136
- EELEC = -323.4703 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.056786 -1.609593 0.883898
- | RE_POSITION Moving by -0.775121 1.669882 0.227730
- | RE_POSITION Moving by 2.624652 -0.986675 -0.798875
- | RE_POSITION Moving by 0.015248 -0.245278 -3.200201
- | RE_POSITION Moving by -2.889649 0.219777 2.183825
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 281.51 PRESS = 0.0
- Etot = -31.4081 EKtot = 23.7753 EPtot = -55.1834
- BOND = 9.8814 ANGLE = 12.8511 DIHED = 29.9999
- 1-4 NB = 3.4465 1-4 EEL = 212.3325 VDWAALS = -0.0130
- EELEC = -323.6818 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.061640 -1.599667 0.656348
- | RE_POSITION Moving by 0.548949 0.249844 2.564637
- | RE_POSITION Moving by 1.234681 -0.862818 -0.928689
- | RE_POSITION Moving by 2.657297 1.426613 -3.332857
- | RE_POSITION Moving by -0.074516 -2.019793 0.161724
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 359.28 PRESS = 0.0
- Etot = -30.4928 EKtot = 30.3432 EPtot = -60.8360
- BOND = 5.4160 ANGLE = 13.9177 DIHED = 27.0056
- 1-4 NB = 4.7061 1-4 EEL = 215.9427 VDWAALS = 4.1105
- EELEC = -331.9347 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.269735 -2.127348 1.261015
- | RE_POSITION Moving by -4.657196 1.186738 0.378184
- | RE_POSITION Moving by 2.606061 1.838195 -0.919044
- | RE_POSITION Moving by 2.925335 -0.058746 0.453216
- | RE_POSITION Moving by 1.450495 2.501664 0.497160
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 251.57 PRESS = 0.0
- Etot = -37.3777 EKtot = 21.2469 EPtot = -58.6246
- BOND = 5.9820 ANGLE = 14.5085 DIHED = 31.4609
- 1-4 NB = 4.9916 1-4 EEL = 216.4922 VDWAALS = -0.1685
- EELEC = -331.8914 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.064516 -0.434050 1.522355
- | RE_POSITION Moving by 3.871690 2.213348 -1.547202
- | RE_POSITION Moving by 1.719814 1.017240 -0.048643
- | RE_POSITION Moving by -0.700406 2.110605 1.431665
- | RE_POSITION Moving by -2.505799 1.216956 0.827201
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 263.88 PRESS = 0.0
- Etot = -32.8792 EKtot = 22.2865 EPtot = -55.1656
- BOND = 6.4994 ANGLE = 15.7714 DIHED = 29.6640
- 1-4 NB = 5.2843 1-4 EEL = 208.8817 VDWAALS = -0.0954
- EELEC = -321.1709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.395238 2.509623 0.095811
- | RE_POSITION Moving by 2.102162 -0.049594 1.655092
- | RE_POSITION Moving by 1.594165 -1.492233 -2.235968
- | RE_POSITION Moving by -1.188725 -1.708446 -4.174149
- | RE_POSITION Moving by 1.370531 -0.044798 0.699638
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 428.66 PRESS = 0.0
- Etot = -17.5572 EKtot = 36.2028 EPtot = -53.7600
- BOND = 9.2064 ANGLE = 17.8711 DIHED = 29.6671
- 1-4 NB = 4.0044 1-4 EEL = 209.7809 VDWAALS = 0.6530
- EELEC = -324.9429 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.885153 0.555657 -1.077008
- | RE_POSITION Moving by -0.134304 -0.705582 -3.606908
- | RE_POSITION Moving by 0.742044 -1.525467 -4.462606
- | RE_POSITION Moving by 1.244166 0.245096 -0.725223
- | RE_POSITION Moving by 0.119063 1.090434 -0.277641
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 325.05 PRESS = 0.0
- Etot = -35.7448 EKtot = 27.4525 EPtot = -63.1972
- BOND = 5.3786 ANGLE = 8.9569 DIHED = 25.6516
- 1-4 NB = 5.5029 1-4 EEL = 217.2001 VDWAALS = 0.9574
- EELEC = -326.8448 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.440650 0.033832 -0.677275
- | RE_POSITION Moving by 0.650873 0.904811 -0.922047
- | RE_POSITION Moving by 1.265592 0.323463 1.118853
- | RE_POSITION Moving by 3.046549 -1.261481 1.256912
- | RE_POSITION Moving by 0.090866 -1.636912 0.702368
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 299.15 PRESS = 0.0
- Etot = -29.3332 EKtot = 25.2653 EPtot = -54.5985
- BOND = 5.0288 ANGLE = 21.9888 DIHED = 26.0183
- 1-4 NB = 5.4592 1-4 EEL = 217.7601 VDWAALS = 2.8653
- EELEC = -333.7190 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.015634 0.200085 2.117957
- | RE_POSITION Moving by 2.119635 0.709033 -0.047464
- | RE_POSITION Moving by 2.270574 -0.099868 -1.490119
- | RE_POSITION Moving by 3.618162 -1.346927 1.293730
- | RE_POSITION Moving by -0.208544 -2.002615 1.702628
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 356.41 PRESS = 0.0
- Etot = -23.9643 EKtot = 30.1008 EPtot = -54.0651
- BOND = 4.8669 ANGLE = 13.7691 DIHED = 31.9568
- 1-4 NB = 6.0745 1-4 EEL = 219.1519 VDWAALS = -0.8955
- EELEC = -328.9887 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.297992 -0.714561 1.781022
- | RE_POSITION Moving by 0.301161 0.646852 -0.703270
- | RE_POSITION Moving by -2.755766 2.625217 -3.527181
- | RE_POSITION Moving by -0.486476 -0.551994 -1.526772
- | RE_POSITION Moving by -1.698884 0.505629 -1.705768
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 300.09 PRESS = 0.0
- Etot = -32.0335 EKtot = 25.3441 EPtot = -57.3777
- BOND = 6.9982 ANGLE = 19.2419 DIHED = 29.1470
- 1-4 NB = 3.6926 1-4 EEL = 212.2000 VDWAALS = 2.5542
- EELEC = -331.2115 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.442329 -0.940383 -1.961992
- | RE_POSITION Moving by -1.588385 -2.057680 2.033189
- | RE_POSITION Moving by -0.665473 0.339325 1.375115
- | RE_POSITION Moving by 0.533958 -2.940195 -0.389607
- | RE_POSITION Moving by 0.578976 0.877167 -0.509128
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 295.15 PRESS = 0.0
- Etot = -29.5731 EKtot = 24.9268 EPtot = -54.4999
- BOND = 4.2379 ANGLE = 16.6962 DIHED = 32.8428
- 1-4 NB = 5.7855 1-4 EEL = 217.2645 VDWAALS = 6.9278
- EELEC = -338.2545 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.932869 -0.679422 0.370998
- | RE_POSITION Moving by -1.066077 1.401880 -2.302738
- | RE_POSITION Moving by 1.724033 -1.071981 0.359804
- | RE_POSITION Moving by 1.170984 0.044095 1.377897
- | RE_POSITION Moving by 2.412036 -1.192034 0.846775
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 336.72 PRESS = 0.0
- Etot = -30.3515 EKtot = 28.4382 EPtot = -58.7897
- BOND = 3.8294 ANGLE = 15.5122 DIHED = 28.7623
- 1-4 NB = 4.8705 1-4 EEL = 224.3312 VDWAALS = 5.4898
- EELEC = -341.5850 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.348621 2.669142 0.071375
- | RE_POSITION Moving by 4.144048 3.532832 0.815676
- | RE_POSITION Moving by -0.694902 2.736832 1.466334
- | RE_POSITION Moving by 1.186697 -4.491914 -0.180077
- | RE_POSITION Moving by 1.020481 -4.087671 0.567065
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 455.96 PRESS = 0.0
- Etot = -19.6365 EKtot = 38.5084 EPtot = -58.1449
- BOND = 9.6652 ANGLE = 10.8614 DIHED = 28.0036
- 1-4 NB = 5.2706 1-4 EEL = 222.5104 VDWAALS = 2.4681
- EELEC = -336.9241 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.476448 -3.666392 -0.283809
- | RE_POSITION Moving by -1.778549 -0.096630 -1.682374
- | RE_POSITION Moving by -0.180987 0.124375 2.344012
- | RE_POSITION Moving by -1.061927 -1.012722 -1.027722
- | RE_POSITION Moving by 0.458132 0.747329 -2.799170
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 395.91 PRESS = 0.0
- Etot = -27.5532 EKtot = 33.4369 EPtot = -60.9901
- BOND = 3.7545 ANGLE = 12.4846 DIHED = 30.6366
- 1-4 NB = 4.7744 1-4 EEL = 226.1839 VDWAALS = -1.8059
- EELEC = -337.0183 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.870470 0.918908 -1.142609
- | RE_POSITION Moving by 1.086930 -0.388229 2.293336
- | RE_POSITION Moving by 2.480613 1.121662 0.060731
- | RE_POSITION Moving by -0.190362 -1.784138 0.676439
- | RE_POSITION Moving by 1.978784 -1.195387 1.800299
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 208.58 PRESS = 0.0
- Etot = -38.2689 EKtot = 17.6159 EPtot = -55.8848
- BOND = 6.5486 ANGLE = 14.5071 DIHED = 31.0007
- 1-4 NB = 6.0671 1-4 EEL = 225.6246 VDWAALS = -0.3625
- EELEC = -339.2703 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.746943 -0.734897 0.864485
- | RE_POSITION Moving by -1.094993 -1.504484 0.833148
- | RE_POSITION Moving by -0.872184 0.571694 1.451156
- | RE_POSITION Moving by -0.239137 0.083763 1.170745
- | RE_POSITION Moving by 0.787315 1.791898 1.872129
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 220.95 PRESS = 0.0
- Etot = -41.7459 EKtot = 18.6609 EPtot = -60.4068
- BOND = 4.1343 ANGLE = 16.9570 DIHED = 29.1690
- 1-4 NB = 3.8872 1-4 EEL = 226.4407 VDWAALS = -1.2740
- EELEC = -339.7209 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.670406 0.966145 -0.699942
- | RE_POSITION Moving by -0.987548 -1.749748 0.808572
- | RE_POSITION Moving by 0.069797 1.132078 1.022061
- | RE_POSITION Moving by 1.010800 0.170742 1.662523
- | RE_POSITION Moving by 0.629758 -3.533466 0.052142
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 288.91 PRESS = 0.0
- Etot = -30.1983 EKtot = 24.3999 EPtot = -54.5982
- BOND = 3.5311 ANGLE = 24.8312 DIHED = 31.7664
- 1-4 NB = 4.7011 1-4 EEL = 229.2426 VDWAALS = 1.9008
- EELEC = -350.5715 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.789556 -3.385431 -0.802411
- | RE_POSITION Moving by -0.358887 -2.099547 -1.659566
- | RE_POSITION Moving by 0.425296 3.767590 -0.404131
- | RE_POSITION Moving by 2.218688 -0.891449 -0.760702
- | RE_POSITION Moving by 1.991423 -2.396664 0.048573
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 326.71 PRESS = 0.0
- Etot = -28.3323 EKtot = 27.5928 EPtot = -55.9251
- BOND = 6.4775 ANGLE = 17.3952 DIHED = 29.9120
- 1-4 NB = 4.4049 1-4 EEL = 225.8241 VDWAALS = -1.0650
- EELEC = -338.8738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.081938 -2.852944 1.076263
- | RE_POSITION Moving by -0.301559 -2.622415 1.893280
- | RE_POSITION Moving by -0.926775 0.964628 2.286332
- | RE_POSITION Moving by -1.233123 -0.135197 2.188133
- | RE_POSITION Moving by 0.355944 1.808826 0.503753
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 308.85 PRESS = 0.0
- Etot = -34.9121 EKtot = 26.0841 EPtot = -60.9962
- BOND = 3.1214 ANGLE = 16.9830 DIHED = 27.5074
- 1-4 NB = 5.9477 1-4 EEL = 221.1991 VDWAALS = 4.0358
- EELEC = -339.7906 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.401449 0.141814 0.094413
- | RE_POSITION Moving by 0.632507 0.943579 -0.180271
- | RE_POSITION Moving by -1.777859 -0.062922 -0.998639
- | RE_POSITION Moving by -1.969910 0.623329 0.677415
- | RE_POSITION Moving by 0.162822 2.245887 -1.991085
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 312.51 PRESS = 0.0
- Etot = -30.7898 EKtot = 26.3933 EPtot = -57.1831
- BOND = 7.3849 ANGLE = 20.1348 DIHED = 28.4839
- 1-4 NB = 4.2360 1-4 EEL = 224.4647 VDWAALS = 2.6447
- EELEC = -344.5321 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.433316 -0.792990 -0.388910
- | RE_POSITION Moving by 1.984715 0.077199 -1.185851
- | RE_POSITION Moving by 0.279194 -0.223988 -2.290020
- | RE_POSITION Moving by -1.653904 -0.417847 -3.438518
- | RE_POSITION Moving by 0.146122 -0.523345 0.279841
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 303.04 PRESS = 0.0
- Etot = -24.8838 EKtot = 25.5933 EPtot = -50.4771
- BOND = 4.7860 ANGLE = 18.4829 DIHED = 31.1156
- 1-4 NB = 7.0139 1-4 EEL = 225.7221 VDWAALS = -0.9359
- EELEC = -336.6616 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.903868 -1.285710 0.635347
- | RE_POSITION Moving by 0.145066 -1.680443 1.700699
- | RE_POSITION Moving by 1.191419 0.078096 -1.795758
- | RE_POSITION Moving by 0.183516 -0.547255 -2.135638
- | RE_POSITION Moving by 0.639442 1.208333 0.972779
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 256.33 PRESS = 0.0
- Etot = -43.1074 EKtot = 21.6489 EPtot = -64.7563
- BOND = 4.6392 ANGLE = 14.2730 DIHED = 28.0703
- 1-4 NB = 5.2218 1-4 EEL = 227.6024 VDWAALS = 4.5290
- EELEC = -349.0919 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.156993 -0.180154 -0.115767
- | RE_POSITION Moving by -1.036444 0.299173 0.384252
- | RE_POSITION Moving by 2.035994 -0.244682 0.681477
- | RE_POSITION Moving by 0.759382 -2.852606 1.721905
- | RE_POSITION Moving by -0.144181 1.001272 0.257517
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 255.85 PRESS = 0.0
- Etot = -30.2298 EKtot = 21.6079 EPtot = -51.8377
- BOND = 4.3756 ANGLE = 24.9467 DIHED = 31.8244
- 1-4 NB = 5.4807 1-4 EEL = 225.5015 VDWAALS = -0.7441
- EELEC = -343.2225 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.356968 -1.392314 -1.189694
- | RE_POSITION Moving by -0.302769 0.814912 2.007224
- | RE_POSITION Moving by -1.640396 -1.032039 3.927666
- | RE_POSITION Moving by -0.656415 -0.271016 -0.141701
- | RE_POSITION Moving by -1.713639 1.343817 -0.392318
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 321.62 PRESS = 0.0
- Etot = -30.1772 EKtot = 27.1625 EPtot = -57.3396
- BOND = 10.5173 ANGLE = 14.8201 DIHED = 32.8235
- 1-4 NB = 3.6840 1-4 EEL = 215.8298 VDWAALS = 2.3528
- EELEC = -337.3671 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.195660 -0.511443 -2.123569
- | RE_POSITION Moving by -0.145484 -0.647426 0.049836
- | RE_POSITION Moving by 1.552666 -0.029660 0.031295
- | RE_POSITION Moving by 2.528032 0.582609 -1.413697
- | RE_POSITION Moving by 3.873904 -1.154169 -0.450628
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 230.53 PRESS = 0.0
- Etot = -37.2863 EKtot = 19.4694 EPtot = -56.7557
- BOND = 7.0125 ANGLE = 14.5538 DIHED = 33.7555
- 1-4 NB = 4.6247 1-4 EEL = 225.0277 VDWAALS = -1.0841
- EELEC = -340.6459 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.729571 0.106570 0.371306
- | RE_POSITION Moving by -2.442759 -3.222157 1.050834
- | RE_POSITION Moving by -1.705905 -2.037120 0.656079
- | RE_POSITION Moving by -1.734795 0.921482 -2.587993
- | RE_POSITION Moving by 0.664532 1.487502 -0.325257
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 313.85 PRESS = 0.0
- Etot = -29.0652 EKtot = 26.5066 EPtot = -55.5718
- BOND = 6.7487 ANGLE = 21.1831 DIHED = 28.8840
- 1-4 NB = 7.6020 1-4 EEL = 225.1613 VDWAALS = 3.4551
- EELEC = -348.6061 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.188544 2.263530 -1.794836
- | RE_POSITION Moving by 1.977369 -1.535934 -1.656633
- | RE_POSITION Moving by -2.031731 -1.164567 1.533377
- | RE_POSITION Moving by 1.298019 -0.418148 -1.789913
- | RE_POSITION Moving by 2.079526 -1.039827 -3.724629
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 462.70 PRESS = 0.0
- Etot = -18.5584 EKtot = 39.0775 EPtot = -57.6359
- BOND = 4.7317 ANGLE = 15.3551 DIHED = 29.3304
- 1-4 NB = 3.5928 1-4 EEL = 218.0561 VDWAALS = 0.7839
- EELEC = -329.4859 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.038676 1.679814 0.651044
- | RE_POSITION Moving by -1.105806 1.364644 -0.055971
- | RE_POSITION Moving by -0.643900 0.189334 1.271650
- | RE_POSITION Moving by -0.779307 0.295889 -0.720331
- | RE_POSITION Moving by 0.519757 1.295861 -1.885951
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 248.15 PRESS = 0.0
- Etot = -37.3693 EKtot = 20.9580 EPtot = -58.3272
- BOND = 3.8429 ANGLE = 15.1152 DIHED = 29.6321
- 1-4 NB = 6.1927 1-4 EEL = 226.8743 VDWAALS = 5.0778
- EELEC = -345.0622 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.198065 1.431697 0.754625
- | RE_POSITION Moving by 2.546803 0.117584 -0.746774
- | RE_POSITION Moving by 1.910631 0.078262 -0.453812
- | RE_POSITION Moving by -0.761975 0.000128 1.100179
- | RE_POSITION Moving by -1.402814 -0.546115 -0.744495
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 321.69 PRESS = 0.0
- Etot = -25.4297 EKtot = 27.1684 EPtot = -52.5981
- BOND = 7.3925 ANGLE = 18.0933 DIHED = 31.2551
- 1-4 NB = 4.1018 1-4 EEL = 223.0975 VDWAALS = 1.7634
- EELEC = -338.3018 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.244009 -0.342549 -1.847673
- | RE_POSITION Moving by 0.245346 -0.594366 0.914412
- | RE_POSITION Moving by -1.336506 0.397648 -1.293013
- | RE_POSITION Moving by -1.271830 2.356243 -0.477534
- | RE_POSITION Moving by -1.142458 0.816949 -1.911087
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 266.72 PRESS = 0.0
- Etot = -30.9088 EKtot = 22.5263 EPtot = -53.4351
- BOND = 6.6295 ANGLE = 17.4964 DIHED = 28.8101
- 1-4 NB = 5.3033 1-4 EEL = 219.4449 VDWAALS = 0.7342
- EELEC = -331.8535 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.444320 1.009786 -1.076163
- | RE_POSITION Moving by -3.586483 -1.255344 0.407443
- | RE_POSITION Moving by -0.581514 -0.323102 1.274947
- | RE_POSITION Moving by 0.757111 0.142897 -3.662990
- | RE_POSITION Moving by 0.278212 0.405007 -2.916357
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 237.35 PRESS = 0.0
- Etot = -37.4782 EKtot = 20.0456 EPtot = -57.5238
- BOND = 4.2153 ANGLE = 17.6170 DIHED = 32.6743
- 1-4 NB = 3.9450 1-4 EEL = 221.6998 VDWAALS = -0.3981
- EELEC = -337.2770 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.385635 -0.493075 -0.147248
- | RE_POSITION Moving by 0.303974 0.324813 0.451127
- | RE_POSITION Moving by -4.262483 1.872648 0.675899
- | RE_POSITION Moving by -0.048587 0.307915 -1.674911
- | RE_POSITION Moving by 0.343704 -0.286008 -0.581564
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 246.95 PRESS = 0.0
- Etot = -31.7873 EKtot = 20.8562 EPtot = -52.6435
- BOND = 8.7864 ANGLE = 21.2390 DIHED = 30.9393
- 1-4 NB = 4.9279 1-4 EEL = 225.7097 VDWAALS = 0.0099
- EELEC = -344.2558 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.827523 3.105994 -2.146730
- | RE_POSITION Moving by -0.457951 0.644673 -1.741369
- | RE_POSITION Moving by -1.602140 -3.436846 1.335464
- | RE_POSITION Moving by -2.420509 -0.351881 -0.083573
- | RE_POSITION Moving by -0.850091 0.554886 -3.282582
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 308.76 PRESS = 0.0
- Etot = -29.5956 EKtot = 26.0761 EPtot = -55.6717
- BOND = 3.5291 ANGLE = 15.2200 DIHED = 26.1113
- 1-4 NB = 5.2785 1-4 EEL = 226.4554 VDWAALS = -0.8828
- EELEC = -331.3832 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.918094 2.015783 -1.231631
- | RE_POSITION Moving by -1.283981 -0.493941 1.749695
- | RE_POSITION Moving by -3.861887 1.016433 -0.272388
- | RE_POSITION Moving by -1.066553 -0.002225 1.189654
- | RE_POSITION Moving by -2.926863 -0.423730 1.557957
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 231.36 PRESS = 0.0
- Etot = -41.0775 EKtot = 19.5396 EPtot = -60.6171
- BOND = 3.8676 ANGLE = 13.4559 DIHED = 30.3357
- 1-4 NB = 3.7422 1-4 EEL = 226.9358 VDWAALS = -2.4053
- EELEC = -336.5491 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.597906 -1.194292 -1.608882
- | RE_POSITION Moving by 1.442599 1.466012 -0.616717
- | RE_POSITION Moving by 1.252818 -0.907396 -1.597505
- | RE_POSITION Moving by 3.858650 -1.281532 -1.656778
- | RE_POSITION Moving by 2.354214 -0.981906 -1.713642
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 256.56 PRESS = 0.0
- Etot = -36.2999 EKtot = 21.6681 EPtot = -57.9681
- BOND = 3.9012 ANGLE = 16.6144 DIHED = 33.4739
- 1-4 NB = 4.2363 1-4 EEL = 220.1996 VDWAALS = 2.6909
- EELEC = -339.0843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.267161 0.367023 -1.140553
- | RE_POSITION Moving by -0.861031 0.848916 -0.974255
- | RE_POSITION Moving by -0.584506 1.562619 0.639014
- | RE_POSITION Moving by 2.333043 1.171631 1.712636
- | RE_POSITION Moving by -0.374837 0.394602 0.620919
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 339.35 PRESS = 0.0
- Etot = -27.7784 EKtot = 28.6600 EPtot = -56.4384
- BOND = 3.9632 ANGLE = 17.7652 DIHED = 28.2106
- 1-4 NB = 5.1720 1-4 EEL = 228.2257 VDWAALS = -3.9849
- EELEC = -335.7903 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.008975 1.926289 0.541056
- | RE_POSITION Moving by -1.659255 -0.508473 -0.898239
- | RE_POSITION Moving by -0.719221 3.596089 1.581196
- | RE_POSITION Moving by -1.690158 1.138600 -0.111351
- | RE_POSITION Moving by 2.242662 -1.535519 -2.946790
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 257.00 PRESS = 0.0
- Etot = -36.2866 EKtot = 21.7048 EPtot = -57.9915
- BOND = 2.3755 ANGLE = 16.6363 DIHED = 28.1762
- 1-4 NB = 6.2441 1-4 EEL = 231.6873 VDWAALS = -3.3819
- EELEC = -339.7291 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.307882 -2.162556 -1.078770
- | RE_POSITION Moving by 2.218484 -0.245585 1.341973
- | RE_POSITION Moving by -0.497182 1.499759 2.311417
- | RE_POSITION Moving by 0.547839 -0.761688 3.762293
- | RE_POSITION Moving by -0.673649 -0.230252 -0.015996
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 202.74 PRESS = 0.0
- Etot = -37.8428 EKtot = 17.1222 EPtot = -54.9651
- BOND = 8.1227 ANGLE = 18.2293 DIHED = 30.4366
- 1-4 NB = 3.7493 1-4 EEL = 224.9120 VDWAALS = -1.2344
- EELEC = -339.1805 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.720908 -0.353147 1.229748
- | RE_POSITION Moving by 0.259362 0.761408 1.413551
- | RE_POSITION Moving by 0.554834 1.148690 -1.964084
- | RE_POSITION Moving by -2.768258 -2.336036 0.601602
- | RE_POSITION Moving by -5.480463 0.339128 0.069134
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 413.34 PRESS = 0.0
- Etot = -22.5544 EKtot = 34.9089 EPtot = -57.4633
- BOND = 7.9313 ANGLE = 18.1269 DIHED = 28.5871
- 1-4 NB = 4.5438 1-4 EEL = 224.9353 VDWAALS = 0.4726
- EELEC = -342.0602 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.309272 -0.396294 0.341302
- | RE_POSITION Moving by 0.114633 3.204102 -0.643222
- | RE_POSITION Moving by -1.264976 2.028430 3.943910
- | RE_POSITION Moving by -1.704073 1.325262 1.827014
- | RE_POSITION Moving by 0.550080 -1.105490 0.595372
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 274.74 PRESS = 0.0
- Etot = -42.8086 EKtot = 23.2032 EPtot = -66.0118
- BOND = 3.3122 ANGLE = 9.7986 DIHED = 29.4344
- 1-4 NB = 4.8932 1-4 EEL = 225.0181 VDWAALS = -1.0102
- EELEC = -337.4581 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.946543 -0.336049 1.895765
- | RE_POSITION Moving by -0.733321 1.778400 0.353226
- | RE_POSITION Moving by -1.289327 0.964541 1.663306
- | RE_POSITION Moving by 2.163471 0.019339 -0.504122
- | RE_POSITION Moving by 2.896525 -0.655608 1.418261
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 343.22 PRESS = 0.0
- Etot = -29.8041 EKtot = 28.9866 EPtot = -58.7906
- BOND = 6.0313 ANGLE = 14.8642 DIHED = 33.1912
- 1-4 NB = 5.9486 1-4 EEL = 224.9002 VDWAALS = 2.2746
- EELEC = -346.0008 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.731067 0.677906 1.247352
- | RE_POSITION Moving by 2.206751 -2.846481 -0.821863
- | RE_POSITION Moving by 1.418589 0.666347 -0.965174
- | RE_POSITION Moving by -1.061687 -0.324916 0.542071
- | RE_POSITION Moving by 0.492212 -2.424053 1.314456
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 344.01 PRESS = 0.0
- Etot = -26.4194 EKtot = 29.0534 EPtot = -55.4728
- BOND = 4.0855 ANGLE = 15.2758 DIHED = 35.7789
- 1-4 NB = 6.0115 1-4 EEL = 230.2650 VDWAALS = 1.4399
- EELEC = -348.3295 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.308521 -3.683717 0.730446
- | RE_POSITION Moving by -1.786126 -0.782744 -0.029500
- | RE_POSITION Moving by -1.043990 -0.179526 2.096273
- | RE_POSITION Moving by 0.802361 2.899574 0.578196
- | RE_POSITION Moving by -0.599445 2.355693 0.789239
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 360.74 PRESS = 0.0
- Etot = -20.1785 EKtot = 30.4664 EPtot = -50.6449
- BOND = 5.7447 ANGLE = 24.9139 DIHED = 28.8730
- 1-4 NB = 6.1815 1-4 EEL = 231.2723 VDWAALS = -0.7599
- EELEC = -346.8703 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.699893 0.594141 0.393297
- | RE_POSITION Moving by 2.556373 -6.320662 1.586411
- | RE_POSITION Moving by 0.039286 -2.632462 -1.827302
- | RE_POSITION Moving by 1.684440 -2.619814 -2.944466
- | RE_POSITION Moving by 0.455355 0.246159 -0.403173
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 360.03 PRESS = 0.0
- Etot = -26.4246 EKtot = 30.4063 EPtot = -56.8309
- BOND = 8.2107 ANGLE = 17.9994 DIHED = 28.1973
- 1-4 NB = 4.3672 1-4 EEL = 213.5891 VDWAALS = 1.7605
- EELEC = -330.9551 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.383567 -4.457139 -1.794852
- | RE_POSITION Moving by 0.083329 -0.554253 -2.664860
- | RE_POSITION Moving by 3.580349 -0.617007 -0.391164
- | RE_POSITION Moving by -0.638306 0.110685 -0.134185
- | RE_POSITION Moving by -1.576602 -0.656180 2.246915
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 247.02 PRESS = 0.0
- Etot = -40.2715 EKtot = 20.8625 EPtot = -61.1341
- BOND = 5.7635 ANGLE = 19.1280 DIHED = 30.0105
- 1-4 NB = 4.7310 1-4 EEL = 219.9134 VDWAALS = 1.0249
- EELEC = -341.7054 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.412768 -0.055254 0.989111
- | RE_POSITION Moving by 1.085137 -0.659800 0.179088
- | RE_POSITION Moving by 1.281540 -1.907607 0.214830
- | RE_POSITION Moving by 1.228639 -1.224192 -0.341614
- | RE_POSITION Moving by -0.450667 -0.240669 -1.548745
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 306.88 PRESS = 0.0
- Etot = -31.3902 EKtot = 25.9176 EPtot = -57.3078
- BOND = 4.1750 ANGLE = 20.2363 DIHED = 31.6839
- 1-4 NB = 6.8497 1-4 EEL = 229.0466 VDWAALS = -1.6897
- EELEC = -347.6096 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.189397 -3.267349 1.611965
- | RE_POSITION Moving by 3.673341 -0.969683 1.056983
- | RE_POSITION Moving by 0.185432 -0.630368 -0.966346
- | RE_POSITION Moving by 0.946421 -0.681345 -0.649342
- | RE_POSITION Moving by -0.264765 0.903491 0.313585
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 336.62 PRESS = 0.0
- Etot = -28.4592 EKtot = 28.4294 EPtot = -56.8886
- BOND = 3.8057 ANGLE = 20.6437 DIHED = 29.5571
- 1-4 NB = 5.6596 1-4 EEL = 223.5348 VDWAALS = -0.2465
- EELEC = -339.8430 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.981267 -0.024001 2.626137
- | RE_POSITION Moving by -1.421222 0.457480 1.757845
- | RE_POSITION Moving by -1.882134 1.925711 1.175396
- | RE_POSITION Moving by -0.765851 -0.124142 -2.090228
- | RE_POSITION Moving by -2.920711 -2.838071 -0.624873
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 224.93 PRESS = 0.0
- Etot = -42.6324 EKtot = 18.9964 EPtot = -61.6288
- BOND = 6.0050 ANGLE = 13.2284 DIHED = 36.8429
- 1-4 NB = 7.1862 1-4 EEL = 222.7551 VDWAALS = -1.0457
- EELEC = -346.6009 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.515132 -1.178038 1.718159
- | RE_POSITION Moving by -1.369016 -2.094124 -1.108116
- | RE_POSITION Moving by -3.419217 0.992282 -1.664440
- | RE_POSITION Moving by -0.746675 -0.686031 -0.386998
- | RE_POSITION Moving by 0.563769 -1.376687 0.626586
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 276.47 PRESS = 0.0
- Etot = -40.8756 EKtot = 23.3495 EPtot = -64.2250
- BOND = 4.2838 ANGLE = 14.2268 DIHED = 26.9020
- 1-4 NB = 4.5654 1-4 EEL = 222.0487 VDWAALS = 0.8394
- EELEC = -337.0911 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.331536 0.123342 1.074871
- | RE_POSITION Moving by 1.486694 0.587747 0.897433
- | RE_POSITION Moving by 1.291195 -2.759114 1.356511
- | RE_POSITION Moving by -0.833345 1.259341 2.845897
- | RE_POSITION Moving by 0.826056 -1.678474 1.321741
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 365.65 PRESS = 0.0
- Etot = -27.3077 EKtot = 30.8814 EPtot = -58.1891
- BOND = 5.6520 ANGLE = 16.1919 DIHED = 31.8854
- 1-4 NB = 5.7305 1-4 EEL = 213.4414 VDWAALS = 7.7617
- EELEC = -338.8521 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.249325 -0.325660 -0.657675
- | RE_POSITION Moving by -2.562012 0.234058 -0.328498
- | RE_POSITION Moving by -0.416239 -2.792449 -0.512939
- | RE_POSITION Moving by 1.358444 -2.084075 -0.655317
- | RE_POSITION Moving by -0.030441 0.579895 -0.871359
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 348.32 PRESS = 0.0
- Etot = -28.4852 EKtot = 29.4178 EPtot = -57.9030
- BOND = 3.4171 ANGLE = 23.1829 DIHED = 32.6304
- 1-4 NB = 5.6155 1-4 EEL = 225.3445 VDWAALS = -0.5820
- EELEC = -347.5113 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.192777 1.132246 0.957228
- | RE_POSITION Moving by -1.207196 -0.793646 2.584257
- | RE_POSITION Moving by -0.816451 -0.509002 -0.485294
- | RE_POSITION Moving by -0.249803 0.795849 -0.658114
- | RE_POSITION Moving by 1.662654 0.835702 -1.268400
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 300.99 PRESS = 0.0
- Etot = -31.9725 EKtot = 25.4207 EPtot = -57.3932
- BOND = 5.8944 ANGLE = 16.7896 DIHED = 28.8739
- 1-4 NB = 5.8644 1-4 EEL = 222.6565 VDWAALS = -1.3229
- EELEC = -336.1491 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.390514 0.468979 0.056315
- | RE_POSITION Moving by -1.185418 0.903746 0.115174
- | RE_POSITION Moving by -1.475077 0.329564 -1.781577
- | RE_POSITION Moving by -0.442485 -0.150903 -0.860602
- | RE_POSITION Moving by -3.405823 0.391916 -0.215922
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 279.89 PRESS = 0.0
- Etot = -31.6446 EKtot = 23.6386 EPtot = -55.2832
- BOND = 7.3374 ANGLE = 19.8469 DIHED = 31.6228
- 1-4 NB = 5.6516 1-4 EEL = 214.1968 VDWAALS = 0.5014
- EELEC = -334.4401 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.055363 -0.594785 -0.932175
- | RE_POSITION Moving by 0.325018 -0.045020 -0.684224
- | RE_POSITION Moving by 0.720214 0.571662 0.019490
- | RE_POSITION Moving by 1.477881 -0.665886 0.753026
- | RE_POSITION Moving by 0.242190 0.196774 0.415367
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 284.95 PRESS = 0.0
- Etot = -32.5598 EKtot = 24.0656 EPtot = -56.6254
- BOND = 7.6142 ANGLE = 16.4453 DIHED = 32.2662
- 1-4 NB = 4.9544 1-4 EEL = 219.2561 VDWAALS = -2.9768
- EELEC = -334.1847 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.616869 1.925866 -0.309617
- | RE_POSITION Moving by -2.187302 -0.038823 -1.334185
- | RE_POSITION Moving by 1.443030 0.711597 0.615924
- | RE_POSITION Moving by -1.501422 0.733946 1.099549
- | RE_POSITION Moving by -0.205859 -0.547884 0.706227
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 264.37 PRESS = 0.0
- Etot = -39.9519 EKtot = 22.3280 EPtot = -62.2799
- BOND = 6.1886 ANGLE = 18.6785 DIHED = 28.3253
- 1-4 NB = 4.2846 1-4 EEL = 221.8193 VDWAALS = 2.7957
- EELEC = -344.3718 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.605377 0.749243 1.222576
- | RE_POSITION Moving by 1.815513 1.022665 1.242961
- | RE_POSITION Moving by 1.315084 -0.420659 -1.664201
- | RE_POSITION Moving by 1.007305 -2.165935 -0.504868
- | RE_POSITION Moving by 1.020537 2.084510 -2.323521
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 265.60 PRESS = 0.0
- Etot = -38.7728 EKtot = 22.4318 EPtot = -61.2047
- BOND = 4.1045 ANGLE = 16.8778 DIHED = 28.8303
- 1-4 NB = 4.9229 1-4 EEL = 222.7341 VDWAALS = -1.0439
- EELEC = -337.6304 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.175387 1.810500 -0.520549
- | RE_POSITION Moving by -0.747690 0.896384 0.925871
- | RE_POSITION Moving by -0.001400 0.728808 -1.579296
- | RE_POSITION Moving by -1.332928 1.586617 0.034674
- | RE_POSITION Moving by -0.838500 1.810650 -3.833000
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 247.89 PRESS = 0.0
- Etot = -43.9469 EKtot = 20.9361 EPtot = -64.8829
- BOND = 4.5857 ANGLE = 12.5704 DIHED = 29.5080
- 1-4 NB = 3.7966 1-4 EEL = 215.5106 VDWAALS = 0.3618
- EELEC = -331.2161 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.891425 3.009897 -0.662316
- | RE_POSITION Moving by 2.618528 1.183045 -4.591468
- | RE_POSITION Moving by 0.901193 0.304127 -0.896249
- | RE_POSITION Moving by -2.865570 0.002320 1.343996
- | RE_POSITION Moving by -1.417462 2.006849 -2.148722
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 194.88 PRESS = 0.0
- Etot = -41.3942 EKtot = 16.4584 EPtot = -57.8525
- BOND = 4.0688 ANGLE = 18.4232 DIHED = 29.2735
- 1-4 NB = 7.5967 1-4 EEL = 220.4140 VDWAALS = 2.5615
- EELEC = -340.1902 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.734226 0.030156 0.974377
- | RE_POSITION Moving by -0.669016 0.478115 0.369199
- | RE_POSITION Moving by -1.701547 -0.697379 -0.335551
- | RE_POSITION Moving by -0.820489 0.558966 -0.701286
- | RE_POSITION Moving by -0.124161 -1.354338 -1.715799
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 253.50 PRESS = 0.0
- Etot = -29.9316 EKtot = 21.4093 EPtot = -51.3409
- BOND = 7.0612 ANGLE = 17.2974 DIHED = 35.3613
- 1-4 NB = 6.6254 1-4 EEL = 213.3766 VDWAALS = 2.9747
- EELEC = -334.0374 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.743535 -1.287133 -0.463420
- | RE_POSITION Moving by -2.603488 1.122000 -0.150543
- | RE_POSITION Moving by 0.347350 0.150962 0.040768
- | RE_POSITION Moving by -1.001935 -0.407437 -1.172722
- | RE_POSITION Moving by 3.545847 -0.026470 0.108392
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 327.20 PRESS = 0.0
- Etot = -23.9504 EKtot = 27.6341 EPtot = -51.5845
- BOND = 7.6830 ANGLE = 18.7287 DIHED = 33.4075
- 1-4 NB = 6.2561 1-4 EEL = 217.3399 VDWAALS = 2.0305
- EELEC = -337.0302 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.455752 0.044140 -0.030608
- | RE_POSITION Moving by -0.768378 2.347027 1.337150
- | RE_POSITION Moving by 1.896594 2.501117 0.863479
- | RE_POSITION Moving by 3.797685 -1.810690 0.315961
- | RE_POSITION Moving by 0.592609 1.588539 2.495259
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 308.48 PRESS = 0.0
- Etot = -29.1763 EKtot = 26.0528 EPtot = -55.2291
- BOND = 7.0181 ANGLE = 23.8030 DIHED = 27.3731
- 1-4 NB = 4.0744 1-4 EEL = 218.2434 VDWAALS = 0.4723
- EELEC = -336.2134 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.927874 2.000465 2.162531
- | RE_POSITION Moving by 0.045827 1.668782 -1.456195
- | RE_POSITION Moving by 0.349471 -0.684868 -3.655384
- | RE_POSITION Moving by -0.738680 -0.300978 0.762939
- | RE_POSITION Moving by -2.549291 -0.063716 2.421110
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 315.65 PRESS = 0.0
- Etot = -32.3598 EKtot = 26.6582 EPtot = -59.0180
- BOND = 6.4960 ANGLE = 16.1572 DIHED = 34.1221
- 1-4 NB = 6.3233 1-4 EEL = 220.1877 VDWAALS = -0.7591
- EELEC = -341.5452 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.646372 1.106608 -0.030796
- | RE_POSITION Moving by -2.505988 2.817502 -1.451545
- | RE_POSITION Moving by 0.070605 2.517601 -0.520245
- | RE_POSITION Moving by 1.336051 0.807640 -0.168351
- | RE_POSITION Moving by -1.668056 -0.720366 -0.081843
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 324.10 PRESS = 0.0
- Etot = -35.3695 EKtot = 27.3718 EPtot = -62.7413
- BOND = 6.9881 ANGLE = 15.1751 DIHED = 28.4291
- 1-4 NB = 4.8857 1-4 EEL = 217.6419 VDWAALS = 2.0386
- EELEC = -337.8999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.015522 0.299316 -2.476031
- | RE_POSITION Moving by 3.323727 0.000212 -0.230920
- | RE_POSITION Moving by -0.408662 1.244939 1.094135
- | RE_POSITION Moving by -1.214266 -1.456907 -0.253617
- | RE_POSITION Moving by 0.850353 -0.131929 -1.550101
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 293.49 PRESS = 0.0
- Etot = -37.0016 EKtot = 24.7873 EPtot = -61.7889
- BOND = 6.4385 ANGLE = 12.0866 DIHED = 32.0562
- 1-4 NB = 6.3034 1-4 EEL = 224.4869 VDWAALS = 0.3809
- EELEC = -343.5414 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.579540 -0.055844 2.431828
- | RE_POSITION Moving by -2.693479 -0.915649 -0.668373
- | RE_POSITION Moving by -3.309756 2.035338 1.338992
- | RE_POSITION Moving by -1.785397 -0.773121 -3.166617
- | RE_POSITION Moving by 0.428418 -0.962373 -2.268348
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 264.26 PRESS = 0.0
- Etot = -42.6730 EKtot = 22.3181 EPtot = -64.9911
- BOND = 2.2306 ANGLE = 17.4847 DIHED = 31.3513
- 1-4 NB = 5.5911 1-4 EEL = 214.7380 VDWAALS = 2.4945
- EELEC = -338.8811 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.181204 -0.737701 -0.697605
- | RE_POSITION Moving by 0.604940 -0.931671 0.586358
- | RE_POSITION Moving by 1.457133 -2.683528 1.101365
- | RE_POSITION Moving by -0.649939 -2.345035 3.856717
- | RE_POSITION Moving by 0.750702 -0.313718 2.676527
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 301.44 PRESS = 0.0
- Etot = -30.8757 EKtot = 25.4580 EPtot = -56.3337
- BOND = 5.9666 ANGLE = 18.2370 DIHED = 33.2989
- 1-4 NB = 4.2173 1-4 EEL = 213.4610 VDWAALS = 4.1835
- EELEC = -335.6981 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.783597 -0.074901 1.256401
- | RE_POSITION Moving by 0.525709 -2.888645 -0.655508
- | RE_POSITION Moving by 0.396120 -0.698736 -0.291491
- | RE_POSITION Moving by -0.042849 -0.458332 -0.661148
- | RE_POSITION Moving by -1.389140 -1.062519 1.709351
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 289.13 PRESS = 0.0
- Etot = -38.6380 EKtot = 24.4186 EPtot = -63.0566
- BOND = 3.9797 ANGLE = 15.1313 DIHED = 29.8538
- 1-4 NB = 5.2087 1-4 EEL = 219.4987 VDWAALS = 0.0329
- EELEC = -336.7617 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.810681 -0.786987 -1.978960
- | RE_POSITION Moving by 1.008989 -0.219539 -1.329172
- | RE_POSITION Moving by 0.608771 0.834974 1.770919
- | RE_POSITION Moving by -0.164957 -0.851742 0.603777
- | RE_POSITION Moving by -1.166258 1.107824 -0.916087
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 271.39 PRESS = 0.0
- Etot = -34.0650 EKtot = 22.9203 EPtot = -56.9854
- BOND = 8.1652 ANGLE = 11.1907 DIHED = 28.3181
- 1-4 NB = 5.4930 1-4 EEL = 224.9070 VDWAALS = -1.8150
- EELEC = -333.2444 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.370893 2.675733 -1.877673
- | RE_POSITION Moving by 0.755137 1.167027 -1.031362
- | RE_POSITION Moving by 1.510431 0.754384 -1.572041
- | RE_POSITION Moving by -0.944315 -0.875519 0.183775
- | RE_POSITION Moving by 1.182678 -2.434492 -2.231851
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 237.84 PRESS = 0.0
- Etot = -39.1045 EKtot = 20.0866 EPtot = -59.1911
- BOND = 3.3043 ANGLE = 16.0662 DIHED = 28.6973
- 1-4 NB = 5.7207 1-4 EEL = 223.3604 VDWAALS = -1.1964
- EELEC = -335.1435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.086753 0.106286 0.464975
- | RE_POSITION Moving by -1.083880 -0.057572 -0.425639
- | RE_POSITION Moving by 0.905414 3.273916 -3.252252
- | RE_POSITION Moving by -2.519477 0.743414 4.199970
- | RE_POSITION Moving by 0.867900 0.567272 -0.704342
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 263.44 PRESS = 0.0
- Etot = -37.5160 EKtot = 22.2491 EPtot = -59.7651
- BOND = 4.4990 ANGLE = 13.9881 DIHED = 30.1244
- 1-4 NB = 4.4772 1-4 EEL = 224.3851 VDWAALS = -0.0765
- EELEC = -337.1624 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.447640 -1.244905 0.927967
- | RE_POSITION Moving by -1.335529 -1.299153 -0.278485
- | RE_POSITION Moving by 0.579015 2.171503 -2.775577
- | RE_POSITION Moving by -0.627950 3.612887 -0.728890
- | RE_POSITION Moving by -2.120573 1.414883 -0.778088
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 250.31 PRESS = 0.0
- Etot = -34.8826 EKtot = 21.1399 EPtot = -56.0225
- BOND = 3.8499 ANGLE = 15.7793 DIHED = 32.6986
- 1-4 NB = 6.5991 1-4 EEL = 225.0301 VDWAALS = -2.7658
- EELEC = -337.2136 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.346565 -0.745613 2.171587
- | RE_POSITION Moving by 1.747468 -1.419717 2.427699
- | RE_POSITION Moving by 1.572267 0.150246 0.544610
- | RE_POSITION Moving by -0.783104 0.892886 -0.745743
- | RE_POSITION Moving by -1.809909 -1.082015 1.394219
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 257.29 PRESS = 0.0
- Etot = -30.7094 EKtot = 21.7299 EPtot = -52.4393
- BOND = 6.0458 ANGLE = 17.0216 DIHED = 34.1697
- 1-4 NB = 6.1816 1-4 EEL = 224.6834 VDWAALS = 0.9089
- EELEC = -341.4504 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.155074 -0.796826 2.102117
- | RE_POSITION Moving by -0.499751 -2.442089 2.201149
- | RE_POSITION Moving by -0.554094 -1.407074 0.589080
- | RE_POSITION Moving by 0.803538 2.886225 -3.054650
- | RE_POSITION Moving by 1.402570 0.724914 1.550825
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 378.35 PRESS = 0.0
- Etot = -27.3438 EKtot = 31.9535 EPtot = -59.2973
- BOND = 3.8872 ANGLE = 16.1783 DIHED = 31.5283
- 1-4 NB = 5.5347 1-4 EEL = 220.5080 VDWAALS = 1.7744
- EELEC = -338.7083 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.903795 -2.435825 2.001891
- | RE_POSITION Moving by -1.833609 -0.186605 1.150459
- | RE_POSITION Moving by -1.097811 0.760748 -3.204011
- | RE_POSITION Moving by 2.329208 -0.706089 -2.885809
- | RE_POSITION Moving by -0.215050 -0.578614 -0.303384
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 257.29 PRESS = 0.0
- Etot = -37.1621 EKtot = 21.7295 EPtot = -58.8916
- BOND = 8.9442 ANGLE = 11.6894 DIHED = 28.6738
- 1-4 NB = 4.0968 1-4 EEL = 225.6969 VDWAALS = -2.0634
- EELEC = -335.9294 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.959725 -1.639912 -0.038167
- | RE_POSITION Moving by -0.913812 -1.251559 0.546429
- | RE_POSITION Moving by 1.944931 -2.633887 -0.730229
- | RE_POSITION Moving by 0.489163 -1.372349 1.507961
- | RE_POSITION Moving by -0.897956 -0.896672 2.150820
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 322.02 PRESS = 0.0
- Etot = -30.9950 EKtot = 27.1964 EPtot = -58.1914
- BOND = 6.7012 ANGLE = 15.8096 DIHED = 27.4338
- 1-4 NB = 6.6391 1-4 EEL = 229.3187 VDWAALS = 2.9944
- EELEC = -347.0882 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.329952 0.703130 2.832986
- | RE_POSITION Moving by -2.087457 -1.493119 1.501030
- | RE_POSITION Moving by 1.316484 -1.431997 0.584595
- | RE_POSITION Moving by 0.434087 -1.560344 -0.899308
- | RE_POSITION Moving by -0.040022 -0.377966 1.538517
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 284.08 PRESS = 0.0
- Etot = -33.8114 EKtot = 23.9919 EPtot = -57.8034
- BOND = 6.5807 ANGLE = 17.8441 DIHED = 28.9679
- 1-4 NB = 5.2458 1-4 EEL = 226.4537 VDWAALS = 1.0873
- EELEC = -343.9829 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.244242 -1.361831 -2.796660
- | RE_POSITION Moving by -0.135861 0.495118 -0.553810
- | RE_POSITION Moving by -1.587158 -1.140584 0.252485
- | RE_POSITION Moving by 0.891070 -0.558489 0.041090
- | RE_POSITION Moving by 0.051611 0.404070 -1.588531
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 291.27 PRESS = 0.0
- Etot = -30.2638 EKtot = 24.5993 EPtot = -54.8631
- BOND = 5.7552 ANGLE = 20.7174 DIHED = 27.8539
- 1-4 NB = 4.9615 1-4 EEL = 227.3857 VDWAALS = 1.4086
- EELEC = -342.9454 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.203990 0.189611 0.202821
- | RE_POSITION Moving by -2.596846 0.569108 1.286343
- | RE_POSITION Moving by -1.038097 -0.480834 -0.475759
- | RE_POSITION Moving by -1.307916 -2.819763 -0.287871
- | RE_POSITION Moving by -1.388285 0.118730 1.139155
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 242.10 PRESS = 0.0
- Etot = -30.8570 EKtot = 20.4471 EPtot = -51.3041
- BOND = 5.5638 ANGLE = 17.2307 DIHED = 34.9726
- 1-4 NB = 7.4292 1-4 EEL = 224.4193 VDWAALS = -1.9194
- EELEC = -339.0003 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.060937 0.085206 1.535851
- | RE_POSITION Moving by -0.818578 -0.130275 0.994599
- | RE_POSITION Moving by 0.014631 2.891693 0.327767
- | RE_POSITION Moving by -0.098210 -1.745099 -0.556135
- | RE_POSITION Moving by -1.314957 -2.689241 -1.757688
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 330.66 PRESS = 0.0
- Etot = -31.6408 EKtot = 27.9258 EPtot = -59.5666
- BOND = 7.7511 ANGLE = 13.7825 DIHED = 29.3229
- 1-4 NB = 4.5424 1-4 EEL = 225.5218 VDWAALS = 1.4422
- EELEC = -341.9295 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.649498 -1.006556 0.004398
- | RE_POSITION Moving by -0.879570 -0.014333 -0.159746
- | RE_POSITION Moving by 0.714329 1.759674 0.357726
- | RE_POSITION Moving by 0.177091 -1.110392 -2.398806
- | RE_POSITION Moving by 1.634075 -1.050385 -0.691118
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 300.69 PRESS = 0.0
- Etot = -32.8445 EKtot = 25.3954 EPtot = -58.2399
- BOND = 3.5789 ANGLE = 15.2879 DIHED = 33.8786
- 1-4 NB = 4.7411 1-4 EEL = 225.1640 VDWAALS = 0.5851
- EELEC = -341.4754 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.519098 -0.423206 -0.068022
- | RE_POSITION Moving by 0.466172 0.488771 1.992940
- | RE_POSITION Moving by -1.654122 1.419883 -1.088220
- | RE_POSITION Moving by 1.556885 -0.047663 1.055237
- | RE_POSITION Moving by 2.052448 -0.104104 -0.406147
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 256.71 PRESS = 0.0
- Etot = -27.3751 EKtot = 21.6804 EPtot = -49.0555
- BOND = 7.8294 ANGLE = 30.3142 DIHED = 30.5077
- 1-4 NB = 3.2904 1-4 EEL = 219.9175 VDWAALS = 0.3465
- EELEC = -341.2610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.688171 0.791299 -0.898865
- | RE_POSITION Moving by -0.777151 -0.002348 -1.409186
- | RE_POSITION Moving by -1.152751 -0.801507 -0.329100
- | RE_POSITION Moving by -2.675094 -0.574539 1.366454
- | RE_POSITION Moving by -1.447915 -0.022027 -0.087476
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 356.87 PRESS = 0.0
- Etot = -24.5119 EKtot = 30.1396 EPtot = -54.6515
- BOND = 4.1578 ANGLE = 17.7824 DIHED = 27.8744
- 1-4 NB = 5.6702 1-4 EEL = 227.6971 VDWAALS = 0.1557
- EELEC = -337.9891 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.110570 0.657433 0.275465
- | RE_POSITION Moving by 0.591968 0.064544 0.977958
- | RE_POSITION Moving by -0.655349 1.029818 -0.927832
- | RE_POSITION Moving by -0.001315 0.561212 -2.649605
- | RE_POSITION Moving by -1.051876 -0.304075 -1.117937
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 289.47 PRESS = 0.0
- Etot = -35.9735 EKtot = 24.4474 EPtot = -60.4209
- BOND = 3.0521 ANGLE = 13.9041 DIHED = 29.3962
- 1-4 NB = 6.2825 1-4 EEL = 226.1087 VDWAALS = 8.6578
- EELEC = -347.8223 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.339504 0.595448 0.905899
- | RE_POSITION Moving by -2.296694 1.196505 -2.523284
- | RE_POSITION Moving by -2.481732 0.267459 -4.096039
- | RE_POSITION Moving by -1.382213 1.304018 -1.154469
- | RE_POSITION Moving by 0.388651 0.004545 -1.539520
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 287.74 PRESS = 0.0
- Etot = -36.2683 EKtot = 24.3010 EPtot = -60.5694
- BOND = 5.0244 ANGLE = 13.2645 DIHED = 36.6404
- 1-4 NB = 6.6957 1-4 EEL = 229.0911 VDWAALS = -2.2271
- EELEC = -349.0583 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.089976 0.537393 -1.725906
- | RE_POSITION Moving by -2.049218 1.144268 -1.417275
- | RE_POSITION Moving by -1.605779 1.092779 -4.370516
- | RE_POSITION Moving by -1.630095 0.389405 0.629844
- | RE_POSITION Moving by 2.538786 -0.749713 0.244415
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 316.53 PRESS = 0.0
- Etot = -31.8432 EKtot = 26.7326 EPtot = -58.5758
- BOND = 5.5392 ANGLE = 14.0382 DIHED = 31.8756
- 1-4 NB = 6.0976 1-4 EEL = 226.8464 VDWAALS = 3.3114
- EELEC = -346.2842 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.927777 0.285854 0.289778
- | RE_POSITION Moving by -0.050763 2.403249 0.864365
- | RE_POSITION Moving by -1.137765 -0.384850 0.640102
- | RE_POSITION Moving by -0.152791 -1.000019 -1.879647
- | RE_POSITION Moving by 1.642289 1.484122 -2.339481
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 314.83 PRESS = 0.0
- Etot = -29.6336 EKtot = 26.5896 EPtot = -56.2232
- BOND = 9.5479 ANGLE = 12.6377 DIHED = 31.1451
- 1-4 NB = 4.6696 1-4 EEL = 224.7094 VDWAALS = 2.5298
- EELEC = -341.4627 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.887628 0.847034 1.014004
- | RE_POSITION Moving by -0.366524 -0.725548 -0.176880
- | RE_POSITION Moving by 0.685295 -1.081488 0.217729
- | RE_POSITION Moving by 1.973006 -1.479577 -0.739332
- | RE_POSITION Moving by 3.191871 -2.205978 0.615746
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 375.59 PRESS = 0.0
- Etot = -26.3473 EKtot = 31.7205 EPtot = -58.0677
- BOND = 4.4996 ANGLE = 16.0784 DIHED = 29.5422
- 1-4 NB = 4.9740 1-4 EEL = 224.2486 VDWAALS = 0.7775
- EELEC = -338.1880 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.771300 -0.082611 3.374761
- | RE_POSITION Moving by -1.057650 -1.532210 -1.192676
- | RE_POSITION Moving by -1.950016 -0.821774 -0.269268
- | RE_POSITION Moving by 1.068095 -2.569240 -1.516634
- | RE_POSITION Moving by 1.006726 0.955623 -0.676636
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 315.89 PRESS = 0.0
- Etot = -35.3494 EKtot = 26.6791 EPtot = -62.0285
- BOND = 6.6388 ANGLE = 13.5718 DIHED = 28.9369
- 1-4 NB = 5.2322 1-4 EEL = 227.2887 VDWAALS = 0.4343
- EELEC = -344.1313 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.398601 -1.590990 -1.095103
- | RE_POSITION Moving by -1.216651 -2.804694 -1.838331
- | RE_POSITION Moving by -5.263506 -1.160576 1.246551
- | RE_POSITION Moving by -2.821509 1.096915 0.025164
- | RE_POSITION Moving by 1.894761 -0.117022 -0.176545
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 270.72 PRESS = 0.0
- Etot = -34.1503 EKtot = 22.8638 EPtot = -57.0140
- BOND = 7.5715 ANGLE = 13.3059 DIHED = 23.6790
- 1-4 NB = 6.3324 1-4 EEL = 226.1386 VDWAALS = -0.0575
- EELEC = -333.9838 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.065938 0.956030 0.860517
- | RE_POSITION Moving by 1.421869 1.376139 0.630506
- | RE_POSITION Moving by 1.803165 2.180156 -0.318771
- | RE_POSITION Moving by 0.651876 -1.461261 1.338024
- | RE_POSITION Moving by -0.297975 -2.881487 0.654279
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 432.40 PRESS = 0.0
- Etot = -25.7916 EKtot = 36.5184 EPtot = -62.3100
- BOND = 4.6624 ANGLE = 13.0064 DIHED = 30.8025
- 1-4 NB = 6.7853 1-4 EEL = 231.2633 VDWAALS = -1.2804
- EELEC = -347.5495 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.817817 -0.644747 -0.252400
- | RE_POSITION Moving by -1.107857 1.529455 4.713444
- | RE_POSITION Moving by -1.544106 0.774981 4.000210
- | RE_POSITION Moving by -1.869139 -1.334676 1.004319
- | RE_POSITION Moving by 0.392115 -0.723794 -1.787078
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 302.31 PRESS = 0.0
- Etot = -34.1188 EKtot = 25.5318 EPtot = -59.6506
- BOND = 5.5328 ANGLE = 14.1210 DIHED = 31.2491
- 1-4 NB = 4.0561 1-4 EEL = 229.5859 VDWAALS = -0.2400
- EELEC = -343.9555 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.117330 -0.264827 -0.077182
- | RE_POSITION Moving by 3.791927 0.195256 1.178837
- | RE_POSITION Moving by 0.135168 1.290441 -0.090573
- | RE_POSITION Moving by -1.301388 -0.532069 -0.166858
- | RE_POSITION Moving by 1.709812 0.559672 -0.559677
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 313.59 PRESS = 0.0
- Etot = -32.8801 EKtot = 26.4846 EPtot = -59.3647
- BOND = 5.3605 ANGLE = 16.5650 DIHED = 29.1198
- 1-4 NB = 3.9638 1-4 EEL = 222.2934 VDWAALS = 1.7978
- EELEC = -338.4650 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.139308 3.034776 0.032645
- | RE_POSITION Moving by 0.810082 -0.568717 0.389934
- | RE_POSITION Moving by 2.832823 1.906256 -2.125117
- | RE_POSITION Moving by -0.931208 -0.142794 -1.380389
- | RE_POSITION Moving by 0.277388 0.009039 0.407222
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 341.05 PRESS = 0.0
- Etot = -17.9888 EKtot = 28.8037 EPtot = -46.7924
- BOND = 8.5765 ANGLE = 26.1136 DIHED = 29.5075
- 1-4 NB = 3.4966 1-4 EEL = 224.2335 VDWAALS = 0.4261
- EELEC = -339.1462 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.766742 0.184722 -0.038582
- | RE_POSITION Moving by 0.940290 -1.427929 1.989947
- | RE_POSITION Moving by -0.691720 -0.689345 -0.389214
- | RE_POSITION Moving by -0.823505 1.332107 -1.238462
- | RE_POSITION Moving by 0.225524 0.813742 0.258670
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 266.65 PRESS = 0.0
- Etot = -33.1707 EKtot = 22.5197 EPtot = -55.6905
- BOND = 5.3007 ANGLE = 21.4207 DIHED = 33.4707
- 1-4 NB = 4.0621 1-4 EEL = 216.5124 VDWAALS = 0.0614
- EELEC = -336.5185 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.059617 0.158499 -1.712303
- | RE_POSITION Moving by -0.376082 0.310581 -0.247270
- | RE_POSITION Moving by -0.135471 -2.612881 -1.670489
- | RE_POSITION Moving by -0.770086 -0.630431 0.363167
- | RE_POSITION Moving by -0.404169 -0.286704 -1.751800
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 315.86 PRESS = 0.0
- Etot = -28.8473 EKtot = 26.6763 EPtot = -55.5236
- BOND = 7.2129 ANGLE = 14.9309 DIHED = 29.1798
- 1-4 NB = 7.0597 1-4 EEL = 225.3685 VDWAALS = 6.4851
- EELEC = -345.7604 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.501012 -0.548157 2.504367
- | RE_POSITION Moving by -1.387244 -0.432003 0.043237
- | RE_POSITION Moving by 2.548926 -1.263171 1.596498
- | RE_POSITION Moving by -1.933382 -1.664795 -0.839286
- | RE_POSITION Moving by -0.787170 -0.480514 -2.102790
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 407.10 PRESS = 0.0
- Etot = -22.8479 EKtot = 34.3821 EPtot = -57.2300
- BOND = 5.9480 ANGLE = 15.8250 DIHED = 28.6602
- 1-4 NB = 4.6362 1-4 EEL = 219.2555 VDWAALS = 4.2781
- EELEC = -335.8330 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.275372 1.800585 1.678056
- | RE_POSITION Moving by 1.429441 0.747496 3.778627
- | RE_POSITION Moving by 0.717344 -0.256574 0.048736
- | RE_POSITION Moving by -1.292454 1.855261 0.158958
- | RE_POSITION Moving by -0.083881 -0.169359 -0.954461
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 300.73 PRESS = 0.0
- Etot = -25.3192 EKtot = 25.3987 EPtot = -50.7179
- BOND = 6.0828 ANGLE = 18.1057 DIHED = 30.5844
- 1-4 NB = 5.3780 1-4 EEL = 225.5605 VDWAALS = -2.6155
- EELEC = -333.8138 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.802925 -1.158107 -1.240051
- | RE_POSITION Moving by -0.033443 -0.750621 -1.741670
- | RE_POSITION Moving by -1.989840 -0.952849 -4.839509
- | RE_POSITION Moving by 1.438612 -1.075286 -0.414908
- | RE_POSITION Moving by -2.970831 1.627880 0.418104
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 253.17 PRESS = 0.0
- Etot = -37.0030 EKtot = 21.3820 EPtot = -58.3851
- BOND = 6.3829 ANGLE = 18.7755 DIHED = 26.8303
- 1-4 NB = 5.3295 1-4 EEL = 225.8877 VDWAALS = 3.9146
- EELEC = -345.5056 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.847424 -1.062818 -0.753744
- | RE_POSITION Moving by 2.048819 2.857406 1.413354
- | RE_POSITION Moving by 0.317867 1.425749 0.368623
- | RE_POSITION Moving by -0.890105 0.012253 1.332688
- | RE_POSITION Moving by 1.021489 1.073275 -0.308411
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 288.39 PRESS = 0.0
- Etot = -31.5821 EKtot = 24.3558 EPtot = -55.9378
- BOND = 6.8203 ANGLE = 16.1104 DIHED = 31.3811
- 1-4 NB = 4.4938 1-4 EEL = 228.6793 VDWAALS = 2.2408
- EELEC = -345.6635 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.555211 -0.002478 -1.817944
- | RE_POSITION Moving by 1.155001 -2.560953 -0.418978
- | RE_POSITION Moving by 1.248036 -1.777020 -0.758398
- | RE_POSITION Moving by -0.293735 0.759411 -1.403330
- | RE_POSITION Moving by 0.081303 0.739930 1.943190
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 333.55 PRESS = 0.0
- Etot = -25.7487 EKtot = 28.1704 EPtot = -53.9192
- BOND = 4.1827 ANGLE = 23.4348 DIHED = 27.2800
- 1-4 NB = 4.3926 1-4 EEL = 229.5116 VDWAALS = -0.4968
- EELEC = -342.2241 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.634557 -2.101807 1.583517
- | RE_POSITION Moving by 0.837236 0.714216 -0.706541
- | RE_POSITION Moving by 0.902468 0.222798 0.259722
- | RE_POSITION Moving by 1.441402 -0.330461 1.660018
- | RE_POSITION Moving by 1.739107 0.729276 0.120053
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 265.75 PRESS = 0.0
- Etot = -35.5136 EKtot = 22.4438 EPtot = -57.9574
- BOND = 4.1346 ANGLE = 17.8591 DIHED = 27.8605
- 1-4 NB = 6.6420 1-4 EEL = 231.7661 VDWAALS = 1.4531
- EELEC = -347.6728 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.633936 1.257890 -1.698905
- | RE_POSITION Moving by -1.099476 1.191178 0.396697
- | RE_POSITION Moving by 1.300277 -0.448224 -2.110590
- | RE_POSITION Moving by -1.104109 -0.531463 -2.130462
- | RE_POSITION Moving by -0.485620 0.925155 0.527377
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 238.32 PRESS = 0.0
- Etot = -36.5371 EKtot = 20.1278 EPtot = -56.6649
- BOND = 5.8336 ANGLE = 19.7605 DIHED = 31.4727
- 1-4 NB = 4.7647 1-4 EEL = 226.8787 VDWAALS = -0.4458
- EELEC = -344.9292 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.934346 1.421859 -0.713798
- | RE_POSITION Moving by -0.633276 -1.109884 0.799684
- | RE_POSITION Moving by -1.084144 1.331036 -2.056867
- | RE_POSITION Moving by -0.805381 0.582159 -2.675227
- | RE_POSITION Moving by -1.105382 -0.482319 -1.439618
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 372.84 PRESS = 0.0
- Etot = -28.8456 EKtot = 31.4888 EPtot = -60.3344
- BOND = 4.7787 ANGLE = 11.7801 DIHED = 29.6742
- 1-4 NB = 6.4932 1-4 EEL = 225.5538 VDWAALS = 0.6066
- EELEC = -339.2210 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.799970 -1.482986 -2.097348
- | RE_POSITION Moving by 0.948203 -0.402690 -2.189726
- | RE_POSITION Moving by 1.618803 -0.914667 0.883844
- | RE_POSITION Moving by 4.376697 -0.265173 -1.254686
- | RE_POSITION Moving by -0.271684 2.559838 1.224485
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 222.41 PRESS = 0.0
- Etot = -40.5136 EKtot = 18.7836 EPtot = -59.2972
- BOND = 4.1715 ANGLE = 18.8736 DIHED = 29.2503
- 1-4 NB = 5.5178 1-4 EEL = 223.0553 VDWAALS = -0.8312
- EELEC = -339.3345 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.753298 2.758269 -0.356369
- | RE_POSITION Moving by -0.430577 1.387940 0.169914
- | RE_POSITION Moving by 3.140832 1.025406 -0.409010
- | RE_POSITION Moving by -0.403722 0.407357 1.570999
- | RE_POSITION Moving by -0.144204 -1.623577 1.498753
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 217.77 PRESS = 0.0
- Etot = -48.0273 EKtot = 18.3919 EPtot = -66.4192
- BOND = 2.6908 ANGLE = 14.4546 DIHED = 28.9175
- 1-4 NB = 5.0882 1-4 EEL = 227.1458 VDWAALS = 3.2045
- EELEC = -347.9206 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.127583 -0.590282 -0.505663
- | RE_POSITION Moving by -1.399857 -0.944030 -0.668234
- | RE_POSITION Moving by 2.256981 -2.618760 -3.257704
- | RE_POSITION Moving by -1.692606 -1.399527 1.246219
- | RE_POSITION Moving by 0.721783 -1.436453 -2.295765
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 327.03 PRESS = 0.0
- Etot = -25.9844 EKtot = 27.6193 EPtot = -53.6037
- BOND = 7.2201 ANGLE = 20.5939 DIHED = 29.3335
- 1-4 NB = 4.8199 1-4 EEL = 214.6557 VDWAALS = -1.4483
- EELEC = -328.7785 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.051624 -3.774650 -0.756222
- | RE_POSITION Moving by -2.403126 1.380630 -0.554923
- | RE_POSITION Moving by 2.777824 2.340869 -2.275933
- | RE_POSITION Moving by 2.917411 0.224703 -1.297802
- | RE_POSITION Moving by 0.215050 -0.439860 0.441566
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 257.26 PRESS = 0.0
- Etot = -41.4816 EKtot = 21.7267 EPtot = -63.2083
- BOND = 4.0050 ANGLE = 14.9626 DIHED = 27.9567
- 1-4 NB = 3.8161 1-4 EEL = 216.7995 VDWAALS = 6.7453
- EELEC = -337.4934 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.887541 1.376817 2.026703
- | RE_POSITION Moving by -1.438503 1.874933 -0.221178
- | RE_POSITION Moving by 0.787206 -0.576230 -0.323060
- | RE_POSITION Moving by -0.126199 1.263712 -1.373527
- | RE_POSITION Moving by -0.797747 1.753686 -0.362547
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 277.27 PRESS = 0.0
- Etot = -30.3201 EKtot = 23.4169 EPtot = -53.7370
- BOND = 7.5504 ANGLE = 17.7928 DIHED = 29.9550
- 1-4 NB = 4.6334 1-4 EEL = 212.6758 VDWAALS = 0.8370
- EELEC = -327.1813 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.531778 0.556501 3.671346
- | RE_POSITION Moving by 1.255777 -0.264052 2.826762
- | RE_POSITION Moving by 0.333051 -0.093498 1.638817
- | RE_POSITION Moving by -1.596771 1.678238 -0.596395
- | RE_POSITION Moving by 1.417735 1.495326 -0.331827
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 320.75 PRESS = 0.0
- Etot = -33.2582 EKtot = 27.0894 EPtot = -60.3475
- BOND = 4.2880 ANGLE = 14.9330 DIHED = 25.1221
- 1-4 NB = 5.6290 1-4 EEL = 218.1796 VDWAALS = 2.5514
- EELEC = -331.0506 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.179231 0.250263 -2.035319
- | RE_POSITION Moving by 1.354576 -0.344577 2.068841
- | RE_POSITION Moving by -1.698646 3.226533 2.295230
- | RE_POSITION Moving by -0.495502 -0.133687 -0.988664
- | RE_POSITION Moving by -3.042297 -1.734452 -0.110669
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 323.56 PRESS = 0.0
- Etot = -34.0048 EKtot = 27.3264 EPtot = -61.3311
- BOND = 4.0313 ANGLE = 14.1923 DIHED = 28.1229
- 1-4 NB = 4.7589 1-4 EEL = 215.9388 VDWAALS = 0.6984
- EELEC = -329.0738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.659678 -2.313018 -0.426174
- | RE_POSITION Moving by -1.032588 0.965206 -1.247815
- | RE_POSITION Moving by -1.997263 0.611166 1.053817
- | RE_POSITION Moving by 0.267965 -0.747069 0.194843
- | RE_POSITION Moving by 1.162896 -0.358522 1.194465
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 414.16 PRESS = 0.0
- Etot = -20.3085 EKtot = 34.9786 EPtot = -55.2871
- BOND = 3.9142 ANGLE = 19.4180 DIHED = 32.5427
- 1-4 NB = 4.3984 1-4 EEL = 217.0695 VDWAALS = 2.7985
- EELEC = -335.4284 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.174905 1.128373 1.806795
- | RE_POSITION Moving by 2.133698 -0.352543 3.915222
- | RE_POSITION Moving by 0.898645 0.190565 4.240422
- | RE_POSITION Moving by -0.321949 -1.855428 -0.126410
- | RE_POSITION Moving by -2.680820 -0.968892 -1.129486
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 300.78 PRESS = 0.0
- Etot = -30.7312 EKtot = 25.4029 EPtot = -56.1340
- BOND = 7.4894 ANGLE = 15.6855 DIHED = 30.6423
- 1-4 NB = 4.4062 1-4 EEL = 209.6341 VDWAALS = 3.9142
- EELEC = -327.9057 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.118732 1.505163 -1.437976
- | RE_POSITION Moving by 0.557764 0.849658 0.001500
- | RE_POSITION Moving by 3.012516 0.753215 3.178898
- | RE_POSITION Moving by 0.564613 1.632455 2.157738
- | RE_POSITION Moving by 0.465302 -1.054808 0.380839
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 285.17 PRESS = 0.0
- Etot = -35.1492 EKtot = 24.0840 EPtot = -59.2332
- BOND = 4.5157 ANGLE = 13.0516 DIHED = 28.4238
- 1-4 NB = 6.5950 1-4 EEL = 211.4007 VDWAALS = 3.4495
- EELEC = -326.6695 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.805795 -1.390944 -1.111961
- | RE_POSITION Moving by 1.395599 -2.078995 -0.697095
- | RE_POSITION Moving by -1.186698 -1.558280 0.460544
- | RE_POSITION Moving by 0.100510 0.239171 -1.866740
- | RE_POSITION Moving by -1.980268 0.697495 -0.413532
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 304.19 PRESS = 0.0
- Etot = -31.1014 EKtot = 25.6904 EPtot = -56.7918
- BOND = 9.2728 ANGLE = 11.7942 DIHED = 27.3571
- 1-4 NB = 5.3450 1-4 EEL = 217.0551 VDWAALS = 0.3568
- EELEC = -327.9727 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.942102 -0.474724 -0.155784
- | RE_POSITION Moving by -1.526164 2.275888 0.985954
- | RE_POSITION Moving by -2.375112 -1.019721 -0.152105
- | RE_POSITION Moving by -0.207108 1.974430 -0.594180
- | RE_POSITION Moving by 1.174802 0.803263 -2.007732
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 311.58 PRESS = 0.0
- Etot = -31.8728 EKtot = 26.3147 EPtot = -58.1875
- BOND = 2.6551 ANGLE = 18.6660 DIHED = 29.8820
- 1-4 NB = 5.5752 1-4 EEL = 214.4875 VDWAALS = 4.9478
- EELEC = -334.4011 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.742526 -0.337006 -0.184457
- | RE_POSITION Moving by -2.479918 -0.062632 -0.427912
- | RE_POSITION Moving by 0.261927 1.189148 1.127216
- | RE_POSITION Moving by -1.005611 1.032535 1.699770
- | RE_POSITION Moving by -0.321024 -0.396573 1.738255
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 408.56 PRESS = 0.0
- Etot = -14.8537 EKtot = 34.5055 EPtot = -49.3593
- BOND = 9.0737 ANGLE = 15.6369 DIHED = 32.9864
- 1-4 NB = 3.6027 1-4 EEL = 203.6574 VDWAALS = 3.0110
- EELEC = -317.3273 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.473502 0.868682 1.009022
- | RE_POSITION Moving by -1.301471 1.776359 1.268648
- | RE_POSITION Moving by -1.074099 1.638592 -0.599744
- | RE_POSITION Moving by 0.522696 -0.507413 -2.918902
- | RE_POSITION Moving by 0.499135 -3.721145 -1.645164
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 410.90 PRESS = 0.0
- Etot = -21.2542 EKtot = 34.7029 EPtot = -55.9571
- BOND = 6.4142 ANGLE = 14.1366 DIHED = 31.1122
- 1-4 NB = 5.9913 1-4 EEL = 219.1736 VDWAALS = -0.2712
- EELEC = -332.5139 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.952359 -1.023784 -1.063846
- | RE_POSITION Moving by -1.376540 -0.241975 1.225705
- | RE_POSITION Moving by 1.271323 1.615363 0.306590
- | RE_POSITION Moving by -1.571156 0.498149 3.125543
- | RE_POSITION Moving by -0.181739 0.627737 1.203570
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 423.70 PRESS = 0.0
- Etot = -21.8430 EKtot = 35.7840 EPtot = -57.6270
- BOND = 2.2142 ANGLE = 15.2091 DIHED = 29.3605
- 1-4 NB = 6.5206 1-4 EEL = 214.6628 VDWAALS = 6.3843
- EELEC = -331.9785 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.070292 0.486361 1.314928
- | RE_POSITION Moving by -0.126897 -0.880047 0.845659
- | RE_POSITION Moving by -2.066256 -0.193189 -0.730876
- | RE_POSITION Moving by 0.119607 0.181618 -0.546756
- | RE_POSITION Moving by 2.741039 -2.326762 -0.904372
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 366.31 PRESS = 0.0
- Etot = -25.8999 EKtot = 30.9371 EPtot = -56.8370
- BOND = 1.8537 ANGLE = 19.4649 DIHED = 26.7532
- 1-4 NB = 5.3634 1-4 EEL = 218.0134 VDWAALS = 3.1339
- EELEC = -331.4196 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.264308 -0.851361 -0.326861
- | RE_POSITION Moving by 0.577087 0.372044 -1.860372
- | RE_POSITION Moving by 1.107162 1.603492 2.347685
- | RE_POSITION Moving by 0.945450 1.558916 1.765248
- | RE_POSITION Moving by 1.257110 0.113409 0.687921
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 373.82 PRESS = 0.0
- Etot = -22.9412 EKtot = 31.5708 EPtot = -54.5120
- BOND = 5.5058 ANGLE = 20.0547 DIHED = 28.3996
- 1-4 NB = 6.9748 1-4 EEL = 213.3842 VDWAALS = 2.5564
- EELEC = -331.3875 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.023509 -0.103177 -1.182389
- | RE_POSITION Moving by 1.363526 0.262716 -0.269697
- | RE_POSITION Moving by 4.959476 -1.742652 5.025897
- | RE_POSITION Moving by 1.199096 0.929597 2.657740
- | RE_POSITION Moving by 0.060617 0.897643 -1.411780
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 367.52 PRESS = 0.0
- Etot = -29.1381 EKtot = 31.0395 EPtot = -60.1776
- BOND = 2.6837 ANGLE = 20.2623 DIHED = 29.9682
- 1-4 NB = 4.1181 1-4 EEL = 212.5695 VDWAALS = 2.1464
- EELEC = -331.9258 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.912293 -1.596752 1.455766
- | RE_POSITION Moving by 1.181731 1.334427 1.370222
- | RE_POSITION Moving by -1.725670 1.224210 1.373020
- | RE_POSITION Moving by -2.196342 -0.400209 -0.831318
- | RE_POSITION Moving by -2.321040 -0.490331 -1.059766
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 288.04 PRESS = 0.0
- Etot = -26.4167 EKtot = 24.3266 EPtot = -50.7433
- BOND = 12.1753 ANGLE = 15.9466 DIHED = 26.6138
- 1-4 NB = 5.6843 1-4 EEL = 215.4814 VDWAALS = -3.4767
- EELEC = -323.1681 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.994377 0.334314 -0.424972
- | RE_POSITION Moving by -1.026887 0.061709 1.211357
- | RE_POSITION Moving by 1.758482 -0.027293 4.054196
- | RE_POSITION Moving by 0.333332 -0.783047 0.850568
- | RE_POSITION Moving by 2.069042 -1.394745 -0.588710
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 282.49 PRESS = 0.0
- Etot = -29.0817 EKtot = 23.8583 EPtot = -52.9400
- BOND = 7.6348 ANGLE = 14.0295 DIHED = 31.9962
- 1-4 NB = 5.1819 1-4 EEL = 214.1221 VDWAALS = 5.2002
- EELEC = -331.1048 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.211346 2.373761 -1.007914
- | RE_POSITION Moving by 0.059258 0.808973 -0.041598
- | RE_POSITION Moving by -0.094957 -1.655138 0.964805
- | RE_POSITION Moving by -0.781652 -2.993400 -1.185192
- | RE_POSITION Moving by -5.529279 -0.246158 1.178238
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 346.26 PRESS = 0.0
- Etot = -24.1319 EKtot = 29.2435 EPtot = -53.3754
- BOND = 2.3013 ANGLE = 22.0241 DIHED = 27.7333
- 1-4 NB = 4.0612 1-4 EEL = 217.9861 VDWAALS = 2.1994
- EELEC = -329.6807 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.761541 0.732398 1.486728
- | RE_POSITION Moving by -0.608940 0.205471 0.756085
- | RE_POSITION Moving by -0.088438 -2.759374 -0.097909
- | RE_POSITION Moving by 0.266293 0.338948 1.609428
- | RE_POSITION Moving by 0.144914 2.940929 0.064291
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 279.49 PRESS = 0.0
- Etot = -29.6789 EKtot = 23.6041 EPtot = -53.2830
- BOND = 4.8450 ANGLE = 18.8846 DIHED = 31.2334
- 1-4 NB = 4.1385 1-4 EEL = 212.4307 VDWAALS = 0.4914
- EELEC = -325.3066 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.538722 1.269856 0.028115
- | RE_POSITION Moving by -1.090296 -1.138187 -0.576470
- | RE_POSITION Moving by 2.073639 -0.149078 1.200975
- | RE_POSITION Moving by -0.762716 1.463820 -0.068130
- | RE_POSITION Moving by -2.887502 -2.973953 1.084370
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 287.88 PRESS = 0.0
- Etot = -30.1991 EKtot = 24.3133 EPtot = -54.5124
- BOND = 4.7309 ANGLE = 17.6759 DIHED = 28.7202
- 1-4 NB = 6.0967 1-4 EEL = 216.8002 VDWAALS = -2.7428
- EELEC = -325.7935 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.363759 -3.514076 -0.951889
- | RE_POSITION Moving by 0.418411 -1.125478 2.250197
- | RE_POSITION Moving by 2.328487 -1.039768 2.445576
- | RE_POSITION Moving by 1.037582 -1.499136 2.120389
- | RE_POSITION Moving by -0.831981 0.477305 0.660487
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 244.17 PRESS = 0.0
- Etot = -32.6474 EKtot = 20.6216 EPtot = -53.2690
- BOND = 5.2644 ANGLE = 18.8874 DIHED = 27.4585
- 1-4 NB = 5.6740 1-4 EEL = 209.8211 VDWAALS = 2.0352
- EELEC = -322.4096 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.106149 -2.043296 -0.518452
- | RE_POSITION Moving by 0.614654 1.164683 -2.080486
- | RE_POSITION Moving by 1.327005 0.230335 -1.010617
- | RE_POSITION Moving by 0.831103 -1.444089 1.848725
- | RE_POSITION Moving by -1.581597 -0.866530 -0.173726
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 297.60 PRESS = 0.0
- Etot = -34.5241 EKtot = 25.1339 EPtot = -59.6580
- BOND = 6.6686 ANGLE = 13.4627 DIHED = 29.2302
- 1-4 NB = 4.5662 1-4 EEL = 214.2212 VDWAALS = -1.4406
- EELEC = -326.3663 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.574419 1.594133 -1.253748
- | RE_POSITION Moving by -1.182724 -2.535651 -0.530563
- | RE_POSITION Moving by 0.538900 0.734497 -0.210614
- | RE_POSITION Moving by 1.189949 -2.387121 0.891176
- | RE_POSITION Moving by 1.165216 1.342777 3.064578
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 334.72 PRESS = 0.0
- Etot = -31.5727 EKtot = 28.2689 EPtot = -59.8416
- BOND = 5.3376 ANGLE = 13.1415 DIHED = 32.5566
- 1-4 NB = 5.3885 1-4 EEL = 214.4742 VDWAALS = 4.3607
- EELEC = -335.1006 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.684981 -1.526672 0.495013
- | RE_POSITION Moving by -1.707811 -0.152267 -4.069866
- | RE_POSITION Moving by 2.313333 -0.258117 0.779519
- | RE_POSITION Moving by -0.424298 0.225013 -2.230224
- | RE_POSITION Moving by 0.386116 -2.297824 0.163690
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 291.07 PRESS = 0.0
- Etot = -28.3093 EKtot = 24.5821 EPtot = -52.8915
- BOND = 7.6883 ANGLE = 16.2370 DIHED = 26.1898
- 1-4 NB = 6.0924 1-4 EEL = 221.4626 VDWAALS = 3.6614
- EELEC = -334.2230 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.665070 0.207999 -0.650667
- | RE_POSITION Moving by 1.228903 0.491441 -1.458746
- | RE_POSITION Moving by -2.379119 -0.889707 -1.815449
- | RE_POSITION Moving by 0.030980 1.268288 -2.349056
- | RE_POSITION Moving by 0.000395 -0.522747 -2.359587
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 336.90 PRESS = 0.0
- Etot = -32.7376 EKtot = 28.4533 EPtot = -61.1909
- BOND = 2.9068 ANGLE = 12.0776 DIHED = 29.4423
- 1-4 NB = 5.4871 1-4 EEL = 210.1688 VDWAALS = -0.5139
- EELEC = -320.7596 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.519629 0.314870 -0.614812
- | RE_POSITION Moving by -2.493788 1.814962 -0.033215
- | RE_POSITION Moving by -0.096559 0.625911 -0.642232
- | RE_POSITION Moving by 1.808087 2.026861 -0.675884
- | RE_POSITION Moving by 2.005046 -0.045488 0.229224
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 322.04 PRESS = 0.0
- Etot = -31.5173 EKtot = 27.1977 EPtot = -58.7150
- BOND = 4.7450 ANGLE = 18.1591 DIHED = 28.8925
- 1-4 NB = 4.7086 1-4 EEL = 216.2070 VDWAALS = -1.9475
- EELEC = -329.4797 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.647021 1.067363 -2.231272
- | RE_POSITION Moving by -1.984337 -0.344104 -0.404749
- | RE_POSITION Moving by 1.042727 0.378806 -1.978821
- | RE_POSITION Moving by 0.141722 -0.579211 1.539686
- | RE_POSITION Moving by -2.868598 -2.606212 3.441772
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 353.12 PRESS = 0.0
- Etot = -27.0918 EKtot = 29.8230 EPtot = -56.9148
- BOND = 4.0335 ANGLE = 14.2433 DIHED = 28.7791
- 1-4 NB = 4.4326 1-4 EEL = 214.0955 VDWAALS = 4.7619
- EELEC = -327.2608 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.154032 -0.785419 1.325238
- | RE_POSITION Moving by 0.456440 -1.493976 -1.676406
- | RE_POSITION Moving by -0.696767 -2.999303 -0.498613
- | RE_POSITION Moving by 0.138314 -2.392652 0.928076
- | RE_POSITION Moving by 0.940042 0.863085 0.008029
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 230.61 PRESS = 0.0
- Etot = -39.9233 EKtot = 19.4763 EPtot = -59.3996
- BOND = 6.9165 ANGLE = 15.7619 DIHED = 30.3273
- 1-4 NB = 6.3393 1-4 EEL = 218.6069 VDWAALS = 0.6114
- EELEC = -337.9630 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.418082 1.710155 -0.859394
- | RE_POSITION Moving by -2.983992 0.215507 -0.049726
- | RE_POSITION Moving by -0.515257 -0.654702 -0.801349
- | RE_POSITION Moving by -0.033004 1.385455 -3.095229
- | RE_POSITION Moving by -1.001981 1.478148 -1.844324
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 251.87 PRESS = 0.0
- Etot = -38.1833 EKtot = 21.2722 EPtot = -59.4555
- BOND = 4.7833 ANGLE = 16.6537 DIHED = 27.4249
- 1-4 NB = 6.1560 1-4 EEL = 214.1266 VDWAALS = 0.3152
- EELEC = -328.9152 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.421260 0.992464 0.249632
- | RE_POSITION Moving by 1.780651 1.005128 1.692520
- | RE_POSITION Moving by 0.215530 1.406611 -0.283520
- | RE_POSITION Moving by 0.226081 0.457665 -2.620092
- | RE_POSITION Moving by 0.493552 1.037482 -1.671239
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 282.31 PRESS = 0.0
- Etot = -32.5892 EKtot = 23.8430 EPtot = -56.4322
- BOND = 5.7442 ANGLE = 20.3582 DIHED = 29.2776
- 1-4 NB = 4.3453 1-4 EEL = 212.2832 VDWAALS = 1.1639
- EELEC = -329.6045 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.833846 -1.756488 1.039004
- | RE_POSITION Moving by 0.574763 -3.788040 -0.101635
- | RE_POSITION Moving by 3.630475 -0.244756 0.796292
- | RE_POSITION Moving by -0.729630 -0.200054 -0.220043
- | RE_POSITION Moving by 1.079121 0.780760 0.084766
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 300.22 PRESS = 0.0
- Etot = -23.2892 EKtot = 25.3554 EPtot = -48.6446
- BOND = 2.9877 ANGLE = 17.2699 DIHED = 33.3594
- 1-4 NB = 7.0959 1-4 EEL = 210.9561 VDWAALS = 2.3325
- EELEC = -322.6460 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.679788 0.895030 0.356414
- | RE_POSITION Moving by -1.213050 2.412980 -1.604044
- | RE_POSITION Moving by -0.747863 3.337408 2.051651
- | RE_POSITION Moving by 4.667373 -0.416593 -0.964867
- | RE_POSITION Moving by 3.237912 -0.434071 -1.143282
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 279.61 PRESS = 0.0
- Etot = -36.1190 EKtot = 23.6142 EPtot = -59.7333
- BOND = 3.9205 ANGLE = 17.8655 DIHED = 25.9822
- 1-4 NB = 6.9036 1-4 EEL = 220.9060 VDWAALS = 5.8473
- EELEC = -341.1583 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.037938 0.683793 1.406560
- | RE_POSITION Moving by -1.921784 1.078105 3.621351
- | RE_POSITION Moving by -0.498378 3.452036 1.649459
- | RE_POSITION Moving by -2.530049 0.507607 0.338214
- | RE_POSITION Moving by -2.890590 -2.393067 1.848629
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 314.31 PRESS = 0.0
- Etot = -24.4465 EKtot = 26.5453 EPtot = -50.9918
- BOND = 6.2412 ANGLE = 21.2201 DIHED = 32.2923
- 1-4 NB = 5.6269 1-4 EEL = 209.1040 VDWAALS = -1.4574
- EELEC = -324.0190 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.628867 -0.100723 1.365619
- | RE_POSITION Moving by 1.293547 -1.228576 -0.382072
- | RE_POSITION Moving by 0.612431 -1.539088 0.412773
- | RE_POSITION Moving by 1.047248 0.291799 2.657584
- | RE_POSITION Moving by -3.490171 0.228726 0.922154
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 338.08 PRESS = 0.0
- Etot = -29.1758 EKtot = 28.5524 EPtot = -57.7281
- BOND = 4.7918 ANGLE = 21.0063 DIHED = 28.9354
- 1-4 NB = 4.0851 1-4 EEL = 216.1917 VDWAALS = 2.8854
- EELEC = -335.6238 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.647400 -0.059648 -3.389214
- | RE_POSITION Moving by -1.459840 1.145842 -1.618831
- | RE_POSITION Moving by 1.058624 0.556421 0.240425
- | RE_POSITION Moving by -4.587903 -0.763904 0.337314
- | RE_POSITION Moving by 1.152553 -1.888787 -1.175400
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 301.89 PRESS = 0.0
- Etot = -26.5575 EKtot = 25.4967 EPtot = -52.0542
- BOND = 7.1983 ANGLE = 23.0714 DIHED = 28.4500
- 1-4 NB = 4.4563 1-4 EEL = 209.8534 VDWAALS = 1.5127
- EELEC = -326.5963 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.849753 0.066199 0.339098
- | RE_POSITION Moving by -0.721964 -0.041152 -0.583484
- | RE_POSITION Moving by -0.536290 -0.663376 -2.603162
- | RE_POSITION Moving by -1.707089 -0.999556 -1.198936
- | RE_POSITION Moving by 0.029283 0.807900 1.329880
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 303.52 PRESS = 0.0
- Etot = -31.2896 EKtot = 25.6341 EPtot = -56.9237
- BOND = 5.8192 ANGLE = 17.6950 DIHED = 30.9374
- 1-4 NB = 4.1806 1-4 EEL = 212.2503 VDWAALS = 1.6365
- EELEC = -329.4427 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.102309 -0.779966 -3.111683
- | RE_POSITION Moving by -0.795663 0.287314 0.212819
- | RE_POSITION Moving by 1.861833 3.776557 -2.909067
- | RE_POSITION Moving by -0.664747 -0.114152 -1.269160
- | RE_POSITION Moving by -0.777094 0.184992 -3.621959
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 254.36 PRESS = 0.0
- Etot = -34.7419 EKtot = 21.4824 EPtot = -56.2242
- BOND = 7.7145 ANGLE = 17.8035 DIHED = 28.8521
- 1-4 NB = 4.9306 1-4 EEL = 221.6495 VDWAALS = 0.5171
- EELEC = -337.6916 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.750362 -0.538786 -1.466404
- | RE_POSITION Moving by 1.054114 0.094785 0.189148
- | RE_POSITION Moving by -0.182449 -0.128412 0.528314
- | RE_POSITION Moving by -0.374029 -1.925142 0.149544
- | RE_POSITION Moving by -0.139639 0.164959 0.311912
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 283.98 PRESS = 0.0
- Etot = -34.2486 EKtot = 23.9837 EPtot = -58.2323
- BOND = 3.4931 ANGLE = 16.7305 DIHED = 30.5570
- 1-4 NB = 4.9050 1-4 EEL = 211.6590 VDWAALS = 1.6384
- EELEC = -327.2151 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.991960 0.232462 -0.934387
- | RE_POSITION Moving by 0.247821 0.964605 0.672525
- | RE_POSITION Moving by 1.780956 1.734944 4.411788
- | RE_POSITION Moving by 0.891862 1.155665 1.756143
- | RE_POSITION Moving by 2.044105 3.181210 -0.810855
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 305.28 PRESS = 0.0
- Etot = -33.4668 EKtot = 25.7825 EPtot = -59.2493
- BOND = 5.2728 ANGLE = 17.1547 DIHED = 26.9400
- 1-4 NB = 3.9478 1-4 EEL = 216.6858 VDWAALS = 2.3318
- EELEC = -331.5822 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.070709 1.775687 -0.737885
- | RE_POSITION Moving by -3.482408 0.707766 -0.648172
- | RE_POSITION Moving by -4.297343 0.222700 1.133684
- | RE_POSITION Moving by -2.161119 -2.222183 2.520531
- | RE_POSITION Moving by -0.602663 -1.009070 -1.170120
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 432.72 PRESS = 0.0
- Etot = -24.3147 EKtot = 36.5455 EPtot = -60.8602
- BOND = 4.0725 ANGLE = 13.5503 DIHED = 27.0816
- 1-4 NB = 4.6737 1-4 EEL = 213.6943 VDWAALS = -0.0409
- EELEC = -323.8918 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.387750 2.165462 -0.577907
- | RE_POSITION Moving by -0.157305 0.648625 0.278565
- | RE_POSITION Moving by -0.895343 -1.292876 -2.217810
- | RE_POSITION Moving by -2.220047 -1.118900 1.527736
- | RE_POSITION Moving by -0.941443 -0.066673 -1.008749
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 325.95 PRESS = 0.0
- Etot = -34.8551 EKtot = 27.5285 EPtot = -62.3836
- BOND = 3.8065 ANGLE = 14.3207 DIHED = 28.6998
- 1-4 NB = 4.1480 1-4 EEL = 211.7496 VDWAALS = 1.0665
- EELEC = -326.1747 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.300639 -1.349113 -0.588544
- | RE_POSITION Moving by 2.809326 0.303690 0.314830
- | RE_POSITION Moving by -0.032719 1.562993 0.336380
- | RE_POSITION Moving by -2.239330 2.993221 0.404043
- | RE_POSITION Moving by -0.024668 2.311915 -0.911760
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 248.23 PRESS = 0.0
- Etot = -33.5691 EKtot = 20.9641 EPtot = -54.5333
- BOND = 4.9211 ANGLE = 19.6345 DIHED = 27.7275
- 1-4 NB = 6.0559 1-4 EEL = 215.2583 VDWAALS = 2.7871
- EELEC = -330.9176 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.461526 1.858116 -0.281809
- | RE_POSITION Moving by -0.154098 -3.451462 0.461745
- | RE_POSITION Moving by 1.491275 -0.639424 -0.062052
- | RE_POSITION Moving by 2.529406 1.767558 -0.618521
- | RE_POSITION Moving by 0.571264 2.338336 -1.069242
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 247.65 PRESS = 0.0
- Etot = -23.0037 EKtot = 20.9151 EPtot = -43.9187
- BOND = 8.3125 ANGLE = 26.0283 DIHED = 30.9758
- 1-4 NB = 4.3891 1-4 EEL = 216.5057 VDWAALS = 0.6720
- EELEC = -330.8021 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.558692 0.838738 -1.952436
- | RE_POSITION Moving by -0.560551 -1.475268 -0.654665
- | RE_POSITION Moving by -2.019539 -1.186851 -1.224075
- | RE_POSITION Moving by -1.422860 1.621233 -1.144903
- | RE_POSITION Moving by -0.343712 0.834898 -2.057518
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 247.38 PRESS = 0.0
- Etot = -30.7096 EKtot = 20.8924 EPtot = -51.6020
- BOND = 8.9460 ANGLE = 18.5161 DIHED = 28.9599
- 1-4 NB = 4.3723 1-4 EEL = 210.3751 VDWAALS = -3.3572
- EELEC = -319.4141 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.448177 -1.801306 -0.376074
- | RE_POSITION Moving by -0.109513 -1.952372 -3.287979
- | RE_POSITION Moving by 2.229666 -0.989351 -0.790024
- | RE_POSITION Moving by 2.312716 1.770206 3.074166
- | RE_POSITION Moving by 0.559728 0.557047 2.544578
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 336.03 PRESS = 0.0
- Etot = -24.1666 EKtot = 28.3797 EPtot = -52.5463
- BOND = 4.6763 ANGLE = 22.0205 DIHED = 28.6848
- 1-4 NB = 4.9342 1-4 EEL = 215.6527 VDWAALS = 1.7916
- EELEC = -330.3065 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.445856 1.459672 1.879131
- | RE_POSITION Moving by -0.305615 0.783773 1.643604
- | RE_POSITION Moving by -1.814128 -1.988869 0.886923
- | RE_POSITION Moving by -0.122786 -0.774789 -0.479923
- | RE_POSITION Moving by -0.601742 1.884993 1.022199
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 358.27 PRESS = 0.0
- Etot = -19.3207 EKtot = 30.2583 EPtot = -49.5791
- BOND = 6.5603 ANGLE = 24.4936 DIHED = 30.3336
- 1-4 NB = 4.0481 1-4 EEL = 221.9224 VDWAALS = 0.4535
- EELEC = -337.3905 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.223525 2.230658 -1.112927
- | RE_POSITION Moving by 2.755218 1.474730 -0.583054
- | RE_POSITION Moving by 0.812480 0.029357 0.213883
- | RE_POSITION Moving by 1.635883 1.960634 -1.570827
- | RE_POSITION Moving by -1.703043 0.475600 1.118897
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 259.60 PRESS = 0.0
- Etot = -30.9748 EKtot = 21.9249 EPtot = -52.8996
- BOND = 6.6742 ANGLE = 17.4126 DIHED = 29.3947
- 1-4 NB = 4.6224 1-4 EEL = 223.8797 VDWAALS = 2.1311
- EELEC = -337.0142 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.663988 -3.109933 0.141802
- | RE_POSITION Moving by -0.888790 -0.089048 -0.934558
- | RE_POSITION Moving by -0.714285 0.187992 -1.921402
- | RE_POSITION Moving by -2.527460 -1.342507 0.449708
- | RE_POSITION Moving by -0.916456 -1.342754 -0.279405
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 343.00 PRESS = 0.0
- Etot = -33.0685 EKtot = 28.9687 EPtot = -62.0372
- BOND = 4.0355 ANGLE = 13.1325 DIHED = 27.1285
- 1-4 NB = 5.0988 1-4 EEL = 225.0486 VDWAALS = 1.7903
- EELEC = -338.2713 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.916587 -2.493998 0.268510
- | RE_POSITION Moving by -0.773347 -2.191347 -0.755758
- | RE_POSITION Moving by -0.844654 0.728813 0.841533
- | RE_POSITION Moving by -1.079199 0.256929 0.736465
- | RE_POSITION Moving by 2.030432 -0.078558 2.635665
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 353.04 PRESS = 0.0
- Etot = -23.1772 EKtot = 29.8163 EPtot = -52.9935
- BOND = 5.9403 ANGLE = 19.8538 DIHED = 32.7205
- 1-4 NB = 5.3517 1-4 EEL = 222.1767 VDWAALS = 6.1268
- EELEC = -345.1632 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.376202 0.889917 0.586823
- | RE_POSITION Moving by 0.876114 0.496537 1.761970
- | RE_POSITION Moving by 0.397267 -0.300272 -1.769851
- | RE_POSITION Moving by -0.276056 1.988432 -0.666164
- | RE_POSITION Moving by -1.936722 1.096063 -0.191418
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 344.32 PRESS = 0.0
- Etot = -19.2504 EKtot = 29.0795 EPtot = -48.3299
- BOND = 5.0765 ANGLE = 28.7762 DIHED = 27.3097
- 1-4 NB = 6.6273 1-4 EEL = 218.7535 VDWAALS = 2.9291
- EELEC = -337.8022 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- A V E R A G E S O V E R 1000000 S T E P S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 303.50 PRESS = 0.0
- Etot = -30.8911 EKtot = 25.6322 EPtot = -56.5233
- BOND = 5.7408 ANGLE = 17.4564 DIHED = 29.4723
- 1-4 NB = 5.1947 1-4 EEL = 219.5670 VDWAALS = 1.2034
- EELEC = -335.1580 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- R M S F L U C T U A T I O N S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 47.30 PRESS = 0.0
- Etot = 6.0619 EKtot = 3.9949 EPtot = 4.5265
- BOND = 1.9945 ANGLE = 3.4262 DIHED = 2.3696
- 1-4 NB = 1.1426 1-4 EEL = 6.3258 VDWAALS = 2.4679
- EELEC = 8.2686 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 1.05% of List )
- | Other 0.06 (98.95% of List )
- | List time 0.06 ( 0.14% of Nonbo)
- | Short_ene time 43.24 (98.70% of Direc)
- | Other 0.57 ( 1.30% of Direc)
- | Direct Ewald time 43.81 (94.54% of Ewald)
- | Force Adjust 0.07 ( 0.16% of Ewald)
- | Virial junk 0.08 ( 0.16% of Ewald)
- | Start synchronizatio 0.05 ( 0.11% of Ewald)
- | Other 2.33 ( 5.03% of Ewald)
- | Ewald time 46.34 (99.32% of Nonbo)
- | IPS excludes 0.04 ( 0.09% of Nonbo)
- | Other 0.21 ( 0.45% of Nonbo)
- | Nonbond force 46.66 (65.42% of Force)
- | Bond/Angle/Dihedral 24.30 (34.07% of Force)
- | Other 0.36 ( 0.51% of Force)
- | Force time 71.32 (80.04% of Runmd)
- | Shake time 1.22 ( 1.37% of Runmd)
- | Verlet update time 16.32 (18.31% of Runmd)
- | Other 0.25 ( 0.28% of Runmd)
- | Runmd Time 89.11 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 89.12 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 130
- | Highest istack allocated: 26
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 89.11 Per Step(ms) = 0.09
- | ns/day = 1939.18 seconds/ns = 44.55
- | -----------------------------------------------------
- | Job began at 03:23:03.107 on 09/22/2020
- | Setup done at 03:23:03.116 on 09/22/2020
- | Run done at 03:24:32.226 on 09/22/2020
- | wallclock() was called29000238 times
- |3D-RISM memory allocation summary
- |Type Maximum Current
- |Integer 0.00000 GB 0.00000 GB
- |Real 0.00000 GB 0.00000 GB
- |Logical 0.00000 GB 0.00000 GB
- |Character 0.00000 GB 0.00000 GB
- |---------------------------------------
- |Total 0.00000 GB 0.00000 GB
|
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