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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 05:39:10
- | Executable path: sander
- | Working directory: /home/sebastian/all/20-R2
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACVAL-R2.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACVAL-R2.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACVAL-R2.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 = 32.998
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 05:39:06
- NATOM = 39 NTYPES = 8 NBONH = 21 MBONA = 17
- NTHETH = 46 MTHETA = 23 NPHIH = 74 MPHIA = 60
- NHPARM = 0 NPARM = 0 NNB = 201 NRES = 3
- NBONA = 17 NTHETA = 23 NPHIA = 60 NUMBND = 15
- NUMANG = 31 NPTRA = 29 NATYP = 12 NPHB = 0
- IFBOX = 0 NMXRS = 17 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506218
- | Hollerith 122
- | Integer 27592
- | Max Pairs 741
- | nblistReal 468
- | nblist Int 1012934
- | Total 8026 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): 96.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 96. NUM_NOSHAKE = 0 CORRECTED RNDFP = 96.
- | TOTAL # of degrees of freedom (RNDF) = 96.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 542
- | TOTAL SIZE OF NONBOND LIST = 542
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 365.35 PRESS = 0.0
- Etot = -19.1684 EKtot = 34.8492 EPtot = -54.0176
- BOND = 0.5993 ANGLE = 3.4578 DIHED = 13.1553
- 1-4 NB = 8.7819 1-4 EEL = 144.4679 VDWAALS = -4.0842
- EELEC = -220.3956 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.769632 0.814392 -1.524027
- | RE_POSITION Moving by 0.625013 -1.601053 0.711401
- | RE_POSITION Moving by 0.980968 1.678488 -0.385468
- | RE_POSITION Moving by -2.121627 0.724577 1.157232
- | RE_POSITION Moving by -0.206394 -3.256912 -2.996251
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 358.65 PRESS = 0.0
- Etot = -57.1230 EKtot = 34.2103 EPtot = -91.3333
- BOND = 3.3213 ANGLE = 20.5932 DIHED = 27.7087
- 1-4 NB = 6.0948 1-4 EEL = 142.2034 VDWAALS = -1.5135
- EELEC = -289.7411 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.737858 -2.624496 0.894142
- | RE_POSITION Moving by 0.479984 -0.716025 1.165373
- | RE_POSITION Moving by 1.281367 1.209275 0.922573
- | RE_POSITION Moving by -1.580591 -2.569880 -1.479641
- | RE_POSITION Moving by -1.704036 -1.626624 -0.721368
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 357.23 PRESS = 0.0
- Etot = -43.1154 EKtot = 34.0741 EPtot = -77.1894
- BOND = 7.4919 ANGLE = 30.2354 DIHED = 29.4744
- 1-4 NB = 7.4175 1-4 EEL = 143.8233 VDWAALS = 0.9606
- EELEC = -296.5924 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.451519 0.042845 1.331172
- | RE_POSITION Moving by 2.562717 -0.706544 0.771943
- | RE_POSITION Moving by 2.133852 -0.434642 1.347110
- | RE_POSITION Moving by 1.033794 0.869492 1.742770
- | RE_POSITION Moving by 0.268990 5.179445 -1.046135
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 284.53 PRESS = 0.0
- Etot = -65.1344 EKtot = 27.1402 EPtot = -92.2746
- BOND = 4.2997 ANGLE = 19.5288 DIHED = 33.1396
- 1-4 NB = 6.6612 1-4 EEL = 143.0878 VDWAALS = 4.2984
- EELEC = -303.2901 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.869959 2.486893 1.828009
- | RE_POSITION Moving by -0.876434 3.305835 -0.062688
- | RE_POSITION Moving by -0.461647 0.873270 -1.943205
- | RE_POSITION Moving by 0.294260 -1.541123 -2.409003
- | RE_POSITION Moving by 1.094493 -1.102441 -0.940090
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 335.77 PRESS = 0.0
- Etot = -52.5379 EKtot = 32.0273 EPtot = -84.5652
- BOND = 3.1450 ANGLE = 21.4571 DIHED = 33.5284
- 1-4 NB = 7.0870 1-4 EEL = 134.0130 VDWAALS = -0.3449
- EELEC = -283.4508 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.757074 -0.496125 -1.037782
- | RE_POSITION Moving by 1.311349 -1.136451 -0.818677
- | RE_POSITION Moving by 2.127100 1.210773 1.505968
- | RE_POSITION Moving by 1.902885 0.645349 -2.400442
- | RE_POSITION Moving by -0.370256 -1.995675 -1.154714
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 349.67 PRESS = 0.0
- Etot = -58.7999 EKtot = 33.3531 EPtot = -92.1530
- BOND = 4.8007 ANGLE = 22.2516 DIHED = 29.8646
- 1-4 NB = 5.3996 1-4 EEL = 143.5321 VDWAALS = 2.3147
- EELEC = -300.3163 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.593822 -1.091901 -0.539127
- | RE_POSITION Moving by 1.031137 -1.796523 3.408046
- | RE_POSITION Moving by 0.346523 1.335838 -1.587643
- | RE_POSITION Moving by 1.630635 2.872614 -4.505979
- | RE_POSITION Moving by 1.698685 -1.861195 0.670819
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 378.22 PRESS = 0.0
- Etot = -55.0257 EKtot = 36.0764 EPtot = -91.1022
- BOND = 5.1208 ANGLE = 18.7746 DIHED = 33.1180
- 1-4 NB = 6.5057 1-4 EEL = 140.3919 VDWAALS = -0.1595
- EELEC = -294.8537 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.003578 -0.644642 3.289239
- | RE_POSITION Moving by 0.210672 3.113069 1.939552
- | RE_POSITION Moving by 0.477337 -0.367361 2.514808
- | RE_POSITION Moving by -0.970384 -0.203832 3.719334
- | RE_POSITION Moving by 0.366660 -3.123607 -2.167123
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 351.19 PRESS = 0.0
- Etot = -47.6132 EKtot = 33.4981 EPtot = -81.1112
- BOND = 4.2796 ANGLE = 24.6809 DIHED = 31.9137
- 1-4 NB = 5.8033 1-4 EEL = 149.3010 VDWAALS = -3.3720
- EELEC = -293.7177 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.143411 -2.974498 0.525984
- | RE_POSITION Moving by -1.855918 0.633861 -0.144062
- | RE_POSITION Moving by 0.913203 -0.232313 -0.786857
- | RE_POSITION Moving by -0.101423 -0.179064 -1.701737
- | RE_POSITION Moving by 3.670607 -1.733726 2.250585
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 310.95 PRESS = 0.0
- Etot = -57.1487 EKtot = 29.6601 EPtot = -86.8088
- BOND = 5.8123 ANGLE = 20.2089 DIHED = 32.0786
- 1-4 NB = 8.7785 1-4 EEL = 146.4928 VDWAALS = 3.3174
- EELEC = -303.4973 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.051386 -0.794807 -2.238922
- | RE_POSITION Moving by -0.771985 0.298352 2.092707
- | RE_POSITION Moving by -0.560642 -0.450603 1.030561
- | RE_POSITION Moving by -0.239846 0.680578 0.807471
- | RE_POSITION Moving by -0.553091 -0.100232 -0.837664
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 315.83 PRESS = 0.0
- Etot = -57.6346 EKtot = 30.1257 EPtot = -87.7603
- BOND = 5.8857 ANGLE = 18.1234 DIHED = 36.0679
- 1-4 NB = 5.2589 1-4 EEL = 139.9015 VDWAALS = -0.5044
- EELEC = -292.4933 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.365408 -2.485252 0.423753
- | RE_POSITION Moving by 1.520484 -2.241862 2.914549
- | RE_POSITION Moving by 3.144512 1.683573 -0.283563
- | RE_POSITION Moving by 2.745370 -2.534644 0.839957
- | RE_POSITION Moving by 0.528774 0.728311 -2.248341
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 276.35 PRESS = 0.0
- Etot = -55.5937 EKtot = 26.3597 EPtot = -81.9534
- BOND = 10.3049 ANGLE = 25.0838 DIHED = 34.4096
- 1-4 NB = 4.1833 1-4 EEL = 140.7941 VDWAALS = 3.1062
- EELEC = -299.8353 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.379258 0.603656 3.685268
- | RE_POSITION Moving by 0.450431 0.574782 0.898822
- | RE_POSITION Moving by 1.630708 -1.986061 -1.964265
- | RE_POSITION Moving by 1.851831 0.935217 -1.855555
- | RE_POSITION Moving by -0.228030 0.154597 -1.205060
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 327.12 PRESS = 0.0
- Etot = -61.4583 EKtot = 31.2022 EPtot = -92.6605
- BOND = 4.9142 ANGLE = 16.7762 DIHED = 30.8759
- 1-4 NB = 5.9689 1-4 EEL = 144.5887 VDWAALS = 3.1340
- EELEC = -298.9184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.267178 0.328465 0.221012
- | RE_POSITION Moving by 4.016063 0.094033 1.273618
- | RE_POSITION Moving by 3.497291 0.467861 2.503788
- | RE_POSITION Moving by 1.115468 0.768291 -2.464208
- | RE_POSITION Moving by 1.171225 -1.818089 -0.911558
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 344.18 PRESS = 0.0
- Etot = -57.7381 EKtot = 32.8296 EPtot = -90.5676
- BOND = 6.6323 ANGLE = 16.0260 DIHED = 27.4244
- 1-4 NB = 7.9653 1-4 EEL = 150.9711 VDWAALS = -1.4246
- EELEC = -298.1622 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.016151 -2.434524 -5.050083
- | RE_POSITION Moving by -0.768643 1.655768 -1.056091
- | RE_POSITION Moving by -1.689531 1.689512 0.349223
- | RE_POSITION Moving by -3.565416 -1.425061 -1.862716
- | RE_POSITION Moving by -1.019792 -0.001973 -1.555382
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 273.72 PRESS = 0.0
- Etot = -60.4628 EKtot = 26.1092 EPtot = -86.5720
- BOND = 8.3345 ANGLE = 22.7358 DIHED = 30.2906
- 1-4 NB = 6.8135 1-4 EEL = 139.6798 VDWAALS = 4.1511
- EELEC = -298.5773 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.735295 0.775540 -0.049038
- | RE_POSITION Moving by 0.682034 -0.445550 0.838871
- | RE_POSITION Moving by -1.963642 -2.080478 2.417912
- | RE_POSITION Moving by -2.613396 -1.434695 -1.779134
- | RE_POSITION Moving by 1.032584 -3.206997 -3.433588
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 286.70 PRESS = 0.0
- Etot = -60.0221 EKtot = 27.3472 EPtot = -87.3693
- BOND = 5.3033 ANGLE = 20.8540 DIHED = 28.8583
- 1-4 NB = 7.4980 1-4 EEL = 154.7014 VDWAALS = 3.4537
- EELEC = -308.0381 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.456436 0.084921 0.234730
- | RE_POSITION Moving by 1.806762 -0.708316 0.881122
- | RE_POSITION Moving by -0.925827 -0.896274 0.365750
- | RE_POSITION Moving by -1.339471 -1.230033 3.614337
- | RE_POSITION Moving by -0.641294 0.952686 1.909477
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 295.15 PRESS = 0.0
- Etot = -51.8507 EKtot = 28.1533 EPtot = -80.0040
- BOND = 10.2039 ANGLE = 27.3469 DIHED = 32.9264
- 1-4 NB = 5.3117 1-4 EEL = 141.5346 VDWAALS = 0.9015
- EELEC = -298.2289 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.033455 2.321298 0.777332
- | RE_POSITION Moving by -1.238774 -0.264054 1.491793
- | RE_POSITION Moving by 0.325788 -0.465140 -0.449431
- | RE_POSITION Moving by 2.546373 0.946094 -0.521141
- | RE_POSITION Moving by -1.466711 2.782616 -0.178326
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 324.64 PRESS = 0.0
- Etot = -55.9177 EKtot = 30.9654 EPtot = -86.8831
- BOND = 7.1438 ANGLE = 23.0236 DIHED = 32.4135
- 1-4 NB = 6.8014 1-4 EEL = 143.4138 VDWAALS = 1.6261
- EELEC = -301.3053 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.767612 0.810299 -0.350339
- | RE_POSITION Moving by 0.901053 -0.686802 0.042656
- | RE_POSITION Moving by 0.471496 1.609187 -0.152150
- | RE_POSITION Moving by -1.828679 -0.028244 0.520090
- | RE_POSITION Moving by 1.548958 -1.580469 -0.996957
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 340.49 PRESS = 0.0
- Etot = -61.1162 EKtot = 32.4776 EPtot = -93.5938
- BOND = 6.5918 ANGLE = 13.0540 DIHED = 33.8333
- 1-4 NB = 6.9124 1-4 EEL = 145.7494 VDWAALS = 2.1167
- EELEC = -301.8514 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.839165 -3.068465 0.719671
- | RE_POSITION Moving by -2.368146 3.212648 1.319413
- | RE_POSITION Moving by -0.863111 2.233023 0.164607
- | RE_POSITION Moving by 0.129115 0.158225 -1.118300
- | RE_POSITION Moving by 1.190306 0.953294 1.036600
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 328.40 PRESS = 0.0
- Etot = -53.1627 EKtot = 31.3249 EPtot = -84.4876
- BOND = 6.1072 ANGLE = 19.0821 DIHED = 30.9793
- 1-4 NB = 7.5232 1-4 EEL = 145.1094 VDWAALS = 1.0182
- EELEC = -294.3069 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.600986 2.043988 0.065039
- | RE_POSITION Moving by 3.680564 3.272943 0.442021
- | RE_POSITION Moving by -0.426864 0.521995 0.303831
- | RE_POSITION Moving by 0.739273 -1.055053 1.401881
- | RE_POSITION Moving by -0.166913 -2.108393 0.269804
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 310.26 PRESS = 0.0
- Etot = -64.2415 EKtot = 29.5941 EPtot = -93.8356
- BOND = 5.7225 ANGLE = 18.5624 DIHED = 31.1127
- 1-4 NB = 5.3233 1-4 EEL = 143.4774 VDWAALS = -0.8032
- EELEC = -297.2308 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.594631 1.091107 1.823296
- | RE_POSITION Moving by -2.951885 -1.955313 -2.249402
- | RE_POSITION Moving by -1.194976 -1.772724 -0.985977
- | RE_POSITION Moving by -2.258381 -1.133330 -0.015240
- | RE_POSITION Moving by -0.728482 -1.882206 0.987139
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 255.12 PRESS = 0.0
- Etot = -65.9739 EKtot = 24.3350 EPtot = -90.3089
- BOND = 4.2733 ANGLE = 21.9104 DIHED = 26.7439
- 1-4 NB = 6.7834 1-4 EEL = 144.8822 VDWAALS = 2.3003
- EELEC = -297.2023 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.214966 -0.703129 -2.581626
- | RE_POSITION Moving by -0.358135 1.795140 -1.416497
- | RE_POSITION Moving by -0.706691 0.842602 -0.422285
- | RE_POSITION Moving by 0.531871 1.688255 1.186361
- | RE_POSITION Moving by 2.022126 -0.170496 1.048088
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 266.70 PRESS = 0.0
- Etot = -60.0375 EKtot = 25.4389 EPtot = -85.4763
- BOND = 4.8083 ANGLE = 20.0920 DIHED = 36.6182
- 1-4 NB = 8.1721 1-4 EEL = 151.0159 VDWAALS = -1.6994
- EELEC = -304.4833 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.296333 -1.101233 -1.339542
- | RE_POSITION Moving by -1.777576 1.502438 -1.243036
- | RE_POSITION Moving by 1.225015 -1.060107 -1.083529
- | RE_POSITION Moving by -2.134628 1.536358 0.571298
- | RE_POSITION Moving by -0.202263 -2.854527 -0.314662
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 342.66 PRESS = 0.0
- Etot = -53.3315 EKtot = 32.6850 EPtot = -86.0166
- BOND = 8.8629 ANGLE = 16.0295 DIHED = 32.9639
- 1-4 NB = 6.6563 1-4 EEL = 144.3917 VDWAALS = 2.6416
- EELEC = -297.5625 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.728969 -0.603259 1.581784
- | RE_POSITION Moving by -2.266095 -0.093723 -0.608924
- | RE_POSITION Moving by -0.076394 1.214279 -0.506682
- | RE_POSITION Moving by -0.222200 -0.486778 -2.122366
- | RE_POSITION Moving by 2.379746 -1.078485 1.828697
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 307.95 PRESS = 0.0
- Etot = -51.1678 EKtot = 29.3739 EPtot = -80.5417
- BOND = 11.6164 ANGLE = 19.9773 DIHED = 31.3913
- 1-4 NB = 8.1984 1-4 EEL = 142.4214 VDWAALS = 5.9102
- EELEC = -300.0569 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.424936 0.629496 -0.264495
- | RE_POSITION Moving by 0.745408 -0.057090 -2.242630
- | RE_POSITION Moving by -1.267833 0.588334 1.283452
- | RE_POSITION Moving by 0.839971 2.908515 -2.634147
- | RE_POSITION Moving by -0.400362 1.756373 -2.086189
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 333.45 PRESS = 0.0
- Etot = -50.7880 EKtot = 31.8062 EPtot = -82.5941
- BOND = 7.7778 ANGLE = 25.3230 DIHED = 33.1894
- 1-4 NB = 6.3677 1-4 EEL = 136.5655 VDWAALS = 1.9237
- EELEC = -293.7412 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.599598 -2.058395 -2.023851
- | RE_POSITION Moving by -0.309233 -1.342483 -0.347567
- | RE_POSITION Moving by 0.488718 -1.361817 -0.493757
- | RE_POSITION Moving by -1.119930 1.678233 -0.343706
- | RE_POSITION Moving by -2.030208 1.564968 1.335780
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 279.61 PRESS = 0.0
- Etot = -56.0345 EKtot = 26.6702 EPtot = -82.7047
- BOND = 6.9888 ANGLE = 25.2613 DIHED = 32.7869
- 1-4 NB = 8.2460 1-4 EEL = 154.7169 VDWAALS = 0.3463
- EELEC = -311.0509 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.242626 0.526406 1.502615
- | RE_POSITION Moving by 2.409298 3.214171 0.205127
- | RE_POSITION Moving by -3.063724 0.871402 -0.467692
- | RE_POSITION Moving by -3.252893 0.667515 3.001314
- | RE_POSITION Moving by 0.927495 -1.907648 0.502694
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 250.69 PRESS = 0.0
- Etot = -69.1312 EKtot = 23.9117 EPtot = -93.0429
- BOND = 4.5979 ANGLE = 19.7764 DIHED = 29.4868
- 1-4 NB = 7.0161 1-4 EEL = 151.6683 VDWAALS = 2.1049
- EELEC = -307.6933 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.488774 -1.911952 -0.331380
- | RE_POSITION Moving by 0.232402 1.048942 -2.806947
- | RE_POSITION Moving by -1.113621 -0.378407 -2.769309
- | RE_POSITION Moving by -1.685946 0.324904 -0.012576
- | RE_POSITION Moving by -1.139412 3.302356 3.828638
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 255.52 PRESS = 0.0
- Etot = -65.8412 EKtot = 24.3729 EPtot = -90.2141
- BOND = 5.6547 ANGLE = 17.1008 DIHED = 32.4192
- 1-4 NB = 7.4289 1-4 EEL = 149.2767 VDWAALS = 1.4294
- EELEC = -303.5239 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.182611 0.506790 3.056119
- | RE_POSITION Moving by 0.150102 0.822628 -0.883224
- | RE_POSITION Moving by -0.855569 1.441911 1.086575
- | RE_POSITION Moving by -0.139728 0.175587 -0.308696
- | RE_POSITION Moving by 0.485190 -0.451792 -1.148128
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 281.34 PRESS = 0.0
- Etot = -65.1320 EKtot = 26.8359 EPtot = -91.9679
- BOND = 4.4578 ANGLE = 21.5582 DIHED = 29.8474
- 1-4 NB = 7.3350 1-4 EEL = 144.0164 VDWAALS = 3.1781
- EELEC = -302.3608 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.424164 -0.984460 -0.999979
- | RE_POSITION Moving by -2.032300 -1.146590 -0.486686
- | RE_POSITION Moving by -3.504295 -0.515495 -0.925438
- | RE_POSITION Moving by -1.249339 0.182091 -0.038045
- | RE_POSITION Moving by -2.594174 0.542861 -1.036365
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 202.91 PRESS = 0.0
- Etot = -70.9588 EKtot = 19.3546 EPtot = -90.3135
- BOND = 6.5924 ANGLE = 23.7589 DIHED = 25.7651
- 1-4 NB = 6.0056 1-4 EEL = 149.8437 VDWAALS = 0.2946
- EELEC = -302.5737 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.603318 -0.043649 0.173687
- | RE_POSITION Moving by -0.093816 2.859087 -1.006772
- | RE_POSITION Moving by 1.351442 0.412586 -2.008447
- | RE_POSITION Moving by 2.209307 -1.779897 2.289284
- | RE_POSITION Moving by 0.137404 -2.688167 -0.129085
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 281.75 PRESS = 0.0
- Etot = -59.6408 EKtot = 26.8750 EPtot = -86.5159
- BOND = 4.9527 ANGLE = 20.6107 DIHED = 31.2939
- 1-4 NB = 8.8578 1-4 EEL = 145.6100 VDWAALS = -0.6845
- EELEC = -297.1566 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.060481 -1.295368 -0.837242
- | RE_POSITION Moving by 1.131991 -1.392957 0.258894
- | RE_POSITION Moving by -0.778252 -1.486775 0.310622
- | RE_POSITION Moving by 0.243880 0.839372 1.785125
- | RE_POSITION Moving by -1.952287 1.175184 2.273432
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 270.19 PRESS = 0.0
- Etot = -66.8737 EKtot = 25.7726 EPtot = -92.6463
- BOND = 6.0366 ANGLE = 15.0783 DIHED = 28.4163
- 1-4 NB = 6.3498 1-4 EEL = 149.3819 VDWAALS = 2.0018
- EELEC = -299.9110 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.327631 1.317751 -0.974604
- | RE_POSITION Moving by -0.884842 -0.346475 1.161119
- | RE_POSITION Moving by 0.793964 0.345108 0.933855
- | RE_POSITION Moving by 0.880961 -0.205438 -1.879201
- | RE_POSITION Moving by 2.480401 -0.625889 -0.382928
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 306.33 PRESS = 0.0
- Etot = -53.7866 EKtot = 29.2194 EPtot = -83.0059
- BOND = 6.2770 ANGLE = 18.0425 DIHED = 37.4441
- 1-4 NB = 6.9610 1-4 EEL = 139.6747 VDWAALS = 2.5422
- EELEC = -293.9474 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.571546 -2.705042 1.312010
- | RE_POSITION Moving by -0.800613 -2.593033 -0.357541
- | RE_POSITION Moving by 1.446997 -2.572840 0.178985
- | RE_POSITION Moving by 0.784184 0.319848 -1.104263
- | RE_POSITION Moving by 1.791067 -0.208208 0.143193
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 315.94 PRESS = 0.0
- Etot = -55.9220 EKtot = 30.1360 EPtot = -86.0580
- BOND = 4.2632 ANGLE = 17.1648 DIHED = 36.4500
- 1-4 NB = 8.2012 1-4 EEL = 140.6948 VDWAALS = 5.0942
- EELEC = -297.9262 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.555108 0.166648 0.325108
- | RE_POSITION Moving by 0.621571 1.017006 -0.547775
- | RE_POSITION Moving by 0.337474 -1.884365 -1.049983
- | RE_POSITION Moving by -1.019700 -0.251454 0.364399
- | RE_POSITION Moving by 1.374253 1.005369 3.098688
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 292.92 PRESS = 0.0
- Etot = -53.9910 EKtot = 27.9405 EPtot = -81.9315
- BOND = 4.1522 ANGLE = 26.5985 DIHED = 28.3285
- 1-4 NB = 10.1507 1-4 EEL = 150.8536 VDWAALS = -2.1087
- EELEC = -299.9064 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.735378 -0.150547 3.551514
- | RE_POSITION Moving by -2.858327 2.407029 1.387552
- | RE_POSITION Moving by -2.069555 2.385613 2.237454
- | RE_POSITION Moving by -1.878333 2.409994 -0.413328
- | RE_POSITION Moving by -1.520160 -0.846441 -3.209950
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 394.89 PRESS = 0.0
- Etot = -49.7862 EKtot = 37.6665 EPtot = -87.4526
- BOND = 3.7498 ANGLE = 22.8503 DIHED = 31.3728
- 1-4 NB = 6.6827 1-4 EEL = 145.8551 VDWAALS = -0.0286
- EELEC = -297.9347 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.607304 1.017377 -0.079124
- | RE_POSITION Moving by 2.208808 1.352013 2.502230
- | RE_POSITION Moving by 2.178468 0.494912 2.381300
- | RE_POSITION Moving by 2.984735 0.081430 -0.374790
- | RE_POSITION Moving by 1.538242 1.062138 -0.757963
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 198.75 PRESS = 0.0
- Etot = -66.7471 EKtot = 18.9583 EPtot = -85.7054
- BOND = 4.5639 ANGLE = 22.4868 DIHED = 26.6453
- 1-4 NB = 8.4142 1-4 EEL = 147.2152 VDWAALS = 3.4835
- EELEC = -298.5143 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.180216 -1.989882 0.510077
- | RE_POSITION Moving by 0.226149 -1.739287 -0.359252
- | RE_POSITION Moving by 0.520312 -0.872882 -0.023636
- | RE_POSITION Moving by -1.206567 -3.086080 1.084104
- | RE_POSITION Moving by -2.403363 -1.205407 2.076138
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 319.15 PRESS = 0.0
- Etot = -57.5022 EKtot = 30.4418 EPtot = -87.9440
- BOND = 6.8486 ANGLE = 19.5445 DIHED = 29.2597
- 1-4 NB = 7.5238 1-4 EEL = 146.1062 VDWAALS = 4.6229
- EELEC = -301.8496 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.188193 -0.191834 -1.499146
- | RE_POSITION Moving by -0.819582 0.870245 1.042791
- | RE_POSITION Moving by -2.067322 -0.865347 -0.479436
- | RE_POSITION Moving by 0.203182 -0.081975 0.869820
- | RE_POSITION Moving by -0.708502 -1.879118 -0.096049
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 282.27 PRESS = 0.0
- Etot = -59.3790 EKtot = 26.9243 EPtot = -86.3032
- BOND = 5.2200 ANGLE = 22.2289 DIHED = 32.6085
- 1-4 NB = 8.3707 1-4 EEL = 150.9892 VDWAALS = 6.9441
- EELEC = -312.6645 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.331331 -1.147266 2.335109
- | RE_POSITION Moving by 1.982917 0.012949 1.562576
- | RE_POSITION Moving by 0.969953 0.725460 0.352478
- | RE_POSITION Moving by 1.028046 -1.773845 -0.173382
- | RE_POSITION Moving by 0.977669 -6.803036 -0.591663
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 276.72 PRESS = 0.0
- Etot = -64.1531 EKtot = 26.3949 EPtot = -90.5479
- BOND = 5.5876 ANGLE = 17.1491 DIHED = 32.1234
- 1-4 NB = 7.0781 1-4 EEL = 142.5330 VDWAALS = 0.2965
- EELEC = -295.3156 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.601605 -3.040490 0.541305
- | RE_POSITION Moving by -0.395821 1.236338 -0.111787
- | RE_POSITION Moving by -1.623961 2.682404 0.652190
- | RE_POSITION Moving by -0.241662 -0.960322 -1.645071
- | RE_POSITION Moving by -1.472784 1.247726 1.381681
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 232.33 PRESS = 0.0
- Etot = -51.4563 EKtot = 22.1610 EPtot = -73.6173
- BOND = 7.4778 ANGLE = 30.9018 DIHED = 33.9778
- 1-4 NB = 5.8581 1-4 EEL = 142.9013 VDWAALS = 5.6301
- EELEC = -300.3642 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.151020 -0.053279 -0.657413
- | RE_POSITION Moving by -0.140565 0.597161 -0.575576
- | RE_POSITION Moving by 0.891128 -0.285611 -0.525565
- | RE_POSITION Moving by 2.036809 0.288098 -1.546036
- | RE_POSITION Moving by -0.430771 -1.981232 -1.277250
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 309.93 PRESS = 0.0
- Etot = -51.9602 EKtot = 29.5629 EPtot = -81.5231
- BOND = 8.2044 ANGLE = 24.0254 DIHED = 31.5029
- 1-4 NB = 7.0024 1-4 EEL = 145.0128 VDWAALS = 4.8609
- EELEC = -302.1320 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -5.532847 -2.211026 -1.200493
- | RE_POSITION Moving by -3.221581 0.474709 -1.697946
- | RE_POSITION Moving by 3.706807 1.400328 -1.062760
- | RE_POSITION Moving by 0.868847 -0.261197 -1.342277
- | RE_POSITION Moving by -0.233372 -2.606544 0.910792
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 310.28 PRESS = 0.0
- Etot = -54.1948 EKtot = 29.5962 EPtot = -83.7910
- BOND = 7.7891 ANGLE = 19.1230 DIHED = 30.7119
- 1-4 NB = 9.0048 1-4 EEL = 146.2484 VDWAALS = 1.3645
- EELEC = -298.0326 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.475700 1.778477 -0.246861
- | RE_POSITION Moving by 3.212109 0.342182 2.366251
- | RE_POSITION Moving by -0.330940 0.022979 1.075243
- | RE_POSITION Moving by -2.095391 0.370858 -0.362693
- | RE_POSITION Moving by 1.550816 -0.106752 0.150946
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 354.79 PRESS = 0.0
- Etot = -53.1914 EKtot = 33.8413 EPtot = -87.0328
- BOND = 5.4359 ANGLE = 22.6522 DIHED = 28.2648
- 1-4 NB = 7.9851 1-4 EEL = 144.2932 VDWAALS = -0.3739
- EELEC = -295.2901 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.810091 -2.486663 0.415398
- | RE_POSITION Moving by 0.397237 1.068021 -2.989502
- | RE_POSITION Moving by 1.741815 0.616408 2.343231
- | RE_POSITION Moving by -0.934186 0.503734 -2.728252
- | RE_POSITION Moving by -1.084868 -0.288347 -2.386819
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 300.42 PRESS = 0.0
- Etot = -61.0925 EKtot = 28.6555 EPtot = -89.7480
- BOND = 4.5686 ANGLE = 20.7036 DIHED = 32.5245
- 1-4 NB = 6.7104 1-4 EEL = 145.4183 VDWAALS = 4.6559
- EELEC = -304.3292 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.862728 -0.253388 -4.057161
- | RE_POSITION Moving by 0.736840 0.936110 1.043479
- | RE_POSITION Moving by -2.843830 0.088727 -0.561998
- | RE_POSITION Moving by 0.042274 -0.210370 -0.925770
- | RE_POSITION Moving by 2.820859 -0.397526 -0.793506
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 285.41 PRESS = 0.0
- Etot = -60.8862 EKtot = 27.2236 EPtot = -88.1098
- BOND = 3.2723 ANGLE = 19.7061 DIHED = 28.2417
- 1-4 NB = 9.1971 1-4 EEL = 149.5011 VDWAALS = -2.2768
- EELEC = -295.7515 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.497152 -0.315309 2.361441
- | RE_POSITION Moving by 1.444462 -1.756302 0.205949
- | RE_POSITION Moving by 3.918507 0.453181 0.706109
- | RE_POSITION Moving by 1.039746 -1.000760 0.266795
- | RE_POSITION Moving by 2.425323 -1.991562 -0.877479
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 343.83 PRESS = 0.0
- Etot = -54.5607 EKtot = 32.7966 EPtot = -87.3573
- BOND = 3.8502 ANGLE = 18.8984 DIHED = 34.0710
- 1-4 NB = 5.5306 1-4 EEL = 140.7772 VDWAALS = 0.4645
- EELEC = -290.9493 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.442376 -0.610806 0.684531
- | RE_POSITION Moving by -3.812302 -0.067827 1.768231
- | RE_POSITION Moving by -2.700990 1.695579 -0.025676
- | RE_POSITION Moving by -1.923664 2.299263 -2.745743
- | RE_POSITION Moving by 0.463959 -1.609651 -0.709261
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 321.06 PRESS = 0.0
- Etot = -56.3951 EKtot = 30.6240 EPtot = -87.0191
- BOND = 4.6140 ANGLE = 23.5636 DIHED = 29.4651
- 1-4 NB = 5.5912 1-4 EEL = 145.3110 VDWAALS = 4.5489
- EELEC = -300.1128 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.639501 -0.119411 -0.613988
- | RE_POSITION Moving by -1.973486 -3.542652 1.846046
- | RE_POSITION Moving by 0.606590 -2.136648 0.716392
- | RE_POSITION Moving by -1.041364 -1.935943 0.311002
- | RE_POSITION Moving by -0.204745 2.041313 -0.017660
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 378.23 PRESS = 0.0
- Etot = -47.5667 EKtot = 36.0775 EPtot = -83.6442
- BOND = 6.1308 ANGLE = 25.8873 DIHED = 33.7928
- 1-4 NB = 5.5494 1-4 EEL = 146.0114 VDWAALS = -0.1820
- EELEC = -300.8339 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.697353 1.016548 -1.478449
- | RE_POSITION Moving by 1.112429 -0.208211 -0.593117
- | RE_POSITION Moving by 1.007066 -0.183705 0.123873
- | RE_POSITION Moving by 2.964506 -0.662496 1.507079
- | RE_POSITION Moving by 0.059295 2.378622 -1.589571
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 323.37 PRESS = 0.0
- Etot = -51.3562 EKtot = 30.8451 EPtot = -82.2012
- BOND = 3.8262 ANGLE = 25.1398 DIHED = 30.6070
- 1-4 NB = 6.9199 1-4 EEL = 142.4653 VDWAALS = -0.1386
- EELEC = -291.0207 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.049549 3.502566 1.234703
- | RE_POSITION Moving by -2.674068 -0.553984 0.630208
- | RE_POSITION Moving by 0.331699 -5.231263 1.886758
- | RE_POSITION Moving by -2.032223 -4.569507 0.355360
- | RE_POSITION Moving by -1.529075 -1.587074 -1.047343
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 310.79 PRESS = 0.0
- Etot = -57.4356 EKtot = 29.6445 EPtot = -87.0801
- BOND = 6.5940 ANGLE = 22.9149 DIHED = 29.9787
- 1-4 NB = 4.6974 1-4 EEL = 144.7162 VDWAALS = -1.1924
- EELEC = -294.7889 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.541732 -0.223929 0.827873
- | RE_POSITION Moving by -0.280208 -1.267449 -1.600285
- | RE_POSITION Moving by -0.154399 0.778481 -2.984188
- | RE_POSITION Moving by 2.183178 -1.092947 -0.824859
- | RE_POSITION Moving by 1.933309 -0.084448 -1.424349
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 271.74 PRESS = 0.0
- Etot = -58.3337 EKtot = 25.9200 EPtot = -84.2537
- BOND = 6.4761 ANGLE = 25.7292 DIHED = 31.4370
- 1-4 NB = 5.8481 1-4 EEL = 144.1505 VDWAALS = 3.4325
- EELEC = -301.3271 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.763574 0.449124 -1.181359
- | RE_POSITION Moving by 2.246605 -2.642588 2.506605
- | RE_POSITION Moving by 2.593486 -1.215744 1.102689
- | RE_POSITION Moving by -0.380928 -2.122280 1.839843
- | RE_POSITION Moving by -0.990636 0.597720 2.785912
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 339.83 PRESS = 0.0
- Etot = -61.7800 EKtot = 32.4144 EPtot = -94.1945
- BOND = 3.7835 ANGLE = 15.9196 DIHED = 30.9979
- 1-4 NB = 5.6276 1-4 EEL = 145.2124 VDWAALS = 1.2875
- EELEC = -297.0230 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.114142 1.526810 1.735455
- | RE_POSITION Moving by -0.280728 0.032581 0.958363
- | RE_POSITION Moving by -1.164286 -1.234558 1.587502
- | RE_POSITION Moving by 1.125018 2.480547 1.630593
- | RE_POSITION Moving by 3.721496 -0.459767 1.751617
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 318.66 PRESS = 0.0
- Etot = -59.5636 EKtot = 30.3955 EPtot = -89.9591
- BOND = 7.1184 ANGLE = 20.5240 DIHED = 29.0477
- 1-4 NB = 4.9866 1-4 EEL = 139.5409 VDWAALS = -1.5467
- EELEC = -289.6299 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.648113 -2.923693 -0.158253
- | RE_POSITION Moving by 0.187113 -3.104267 1.639164
- | RE_POSITION Moving by 0.881974 -0.526047 -2.772529
- | RE_POSITION Moving by 1.885940 2.108960 -1.636744
- | RE_POSITION Moving by 1.652061 -3.177671 -0.876273
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 283.55 PRESS = 0.0
- Etot = -56.1121 EKtot = 27.0469 EPtot = -83.1590
- BOND = 8.7537 ANGLE = 17.8545 DIHED = 31.8567
- 1-4 NB = 6.6632 1-4 EEL = 143.5110 VDWAALS = -2.8081
- EELEC = -288.9900 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.310659 -1.879665 0.267466
- | RE_POSITION Moving by 0.050849 -0.432941 2.494702
- | RE_POSITION Moving by -0.771164 1.394279 3.162935
- | RE_POSITION Moving by 2.751249 0.384969 3.620037
- | RE_POSITION Moving by 1.144562 0.529847 0.815892
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 334.89 PRESS = 0.0
- Etot = -55.1538 EKtot = 31.9435 EPtot = -87.0973
- BOND = 5.0050 ANGLE = 20.7156 DIHED = 31.7980
- 1-4 NB = 7.5180 1-4 EEL = 145.9171 VDWAALS = 2.7896
- EELEC = -300.8407 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.412783 -0.459402 -0.074544
- | RE_POSITION Moving by 0.427558 0.540223 -0.731675
- | RE_POSITION Moving by -0.847342 0.356719 1.067730
- | RE_POSITION Moving by -0.915222 1.114552 -0.145016
- | RE_POSITION Moving by 1.496364 0.524994 0.859720
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 276.03 PRESS = 0.0
- Etot = -66.3775 EKtot = 26.3293 EPtot = -92.7067
- BOND = 5.9079 ANGLE = 15.0064 DIHED = 28.5454
- 1-4 NB = 6.6817 1-4 EEL = 152.7050 VDWAALS = 3.2557
- EELEC = -304.8087 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.747849 0.058542 -0.279092
- | RE_POSITION Moving by -1.237371 -1.378057 -1.438525
- | RE_POSITION Moving by -2.306482 -1.710409 0.085169
- | RE_POSITION Moving by 1.417410 1.030292 0.086339
- | RE_POSITION Moving by 0.111318 -1.428103 1.230394
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 286.97 PRESS = 0.0
- Etot = -63.1389 EKtot = 27.3722 EPtot = -90.5111
- BOND = 11.4606 ANGLE = 17.7482 DIHED = 30.6405
- 1-4 NB = 3.3539 1-4 EEL = 146.3944 VDWAALS = 5.2799
- EELEC = -305.3887 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.314325 0.953044 -0.053503
- | RE_POSITION Moving by 0.698935 -1.778558 -0.098819
- | RE_POSITION Moving by -1.008478 -3.353838 0.689433
- | RE_POSITION Moving by 0.666559 -0.815437 -0.463240
- | RE_POSITION Moving by -0.305400 0.339549 0.850632
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 328.17 PRESS = 0.0
- Etot = -57.3558 EKtot = 31.3027 EPtot = -88.6585
- BOND = 6.4122 ANGLE = 23.2814 DIHED = 29.7729
- 1-4 NB = 7.5208 1-4 EEL = 146.8096 VDWAALS = 5.3824
- EELEC = -307.8377 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.027684 -2.744899 1.357155
- | RE_POSITION Moving by 0.699453 1.498143 1.233472
- | RE_POSITION Moving by -0.648617 -0.245305 -0.598579
- | RE_POSITION Moving by -1.229498 -0.715592 3.485655
- | RE_POSITION Moving by 0.388968 -0.724809 2.005588
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 335.53 PRESS = 0.0
- Etot = -56.9762 EKtot = 32.0048 EPtot = -88.9810
- BOND = 3.5360 ANGLE = 21.7039 DIHED = 33.8651
- 1-4 NB = 7.6257 1-4 EEL = 151.5264 VDWAALS = 0.4022
- EELEC = -307.6402 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.650834 0.158481 0.010470
- | RE_POSITION Moving by -2.087351 -0.014331 -0.606969
- | RE_POSITION Moving by 0.720208 -1.221290 0.715317
- | RE_POSITION Moving by 0.297309 -1.120364 1.839479
- | RE_POSITION Moving by 2.842012 1.700119 0.518932
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 299.53 PRESS = 0.0
- Etot = -56.8741 EKtot = 28.5705 EPtot = -85.4446
- BOND = 3.3455 ANGLE = 24.4372 DIHED = 33.6359
- 1-4 NB = 6.5750 1-4 EEL = 142.5374 VDWAALS = 0.7343
- EELEC = -296.7099 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.095050 0.007293 0.336386
- | RE_POSITION Moving by -0.537748 -0.778440 -1.477218
- | RE_POSITION Moving by -2.652270 -1.215082 1.712566
- | RE_POSITION Moving by -2.607015 0.247621 0.959529
- | RE_POSITION Moving by 0.298926 0.849789 -0.582810
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 320.15 PRESS = 0.0
- Etot = -54.1840 EKtot = 30.5373 EPtot = -84.7213
- BOND = 5.7450 ANGLE = 21.5120 DIHED = 33.9554
- 1-4 NB = 5.4032 1-4 EEL = 148.7702 VDWAALS = 1.7071
- EELEC = -301.8142 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.131676 -0.073440 0.699615
- | RE_POSITION Moving by -0.953569 -1.103732 -1.288698
- | RE_POSITION Moving by -2.386005 0.675901 2.266040
- | RE_POSITION Moving by 0.665592 -0.911477 -1.957317
- | RE_POSITION Moving by 1.932951 -0.027185 -2.689072
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 420.05 PRESS = 0.0
- Etot = -41.8642 EKtot = 40.0667 EPtot = -81.9309
- BOND = 9.1794 ANGLE = 22.0700 DIHED = 28.0940
- 1-4 NB = 7.3126 1-4 EEL = 142.2820 VDWAALS = -0.0422
- EELEC = -290.8267 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.248000 2.151330 -0.263469
- | RE_POSITION Moving by -0.561311 1.023399 0.379803
- | RE_POSITION Moving by -1.254724 2.010721 1.776204
- | RE_POSITION Moving by -0.255446 0.903384 -2.368598
- | RE_POSITION Moving by 0.979323 -0.284654 0.708866
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 301.39 PRESS = 0.0
- Etot = -60.2143 EKtot = 28.7480 EPtot = -88.9622
- BOND = 5.5462 ANGLE = 21.3296 DIHED = 28.8558
- 1-4 NB = 5.0118 1-4 EEL = 149.0639 VDWAALS = 0.1641
- EELEC = -298.9336 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.702761 0.992655 -0.481979
- | RE_POSITION Moving by -0.455425 0.751926 -1.718922
- | RE_POSITION Moving by -0.876540 -0.514168 -1.557966
- | RE_POSITION Moving by -0.325756 -0.441188 -1.166198
- | RE_POSITION Moving by -1.109938 -2.471686 1.382488
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 287.84 PRESS = 0.0
- Etot = -56.8771 EKtot = 27.4553 EPtot = -84.3324
- BOND = 7.1985 ANGLE = 23.5278 DIHED = 30.0416
- 1-4 NB = 9.9145 1-4 EEL = 146.9115 VDWAALS = 0.4391
- EELEC = -302.3654 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.617891 0.108148 -0.009511
- | RE_POSITION Moving by 0.595479 3.245495 -0.117475
- | RE_POSITION Moving by -1.501291 2.003266 -0.477627
- | RE_POSITION Moving by -2.336681 3.098162 -0.741188
- | RE_POSITION Moving by -2.412734 -0.024998 3.328752
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 306.78 PRESS = 0.0
- Etot = -61.9410 EKtot = 29.2619 EPtot = -91.2029
- BOND = 5.0822 ANGLE = 16.6350 DIHED = 28.8812
- 1-4 NB = 7.2878 1-4 EEL = 149.5620 VDWAALS = 1.9896
- EELEC = -300.6406 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.761856 1.704360 -0.995106
- | RE_POSITION Moving by -0.506150 -1.172281 -2.368114
- | RE_POSITION Moving by -0.066689 -1.703154 -0.203493
- | RE_POSITION Moving by -0.349643 1.339491 -0.629954
- | RE_POSITION Moving by -1.382095 3.078554 -1.030316
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 307.34 PRESS = 0.0
- Etot = -54.9430 EKtot = 29.3158 EPtot = -84.2588
- BOND = 8.9758 ANGLE = 22.5045 DIHED = 32.2341
- 1-4 NB = 6.5205 1-4 EEL = 151.3474 VDWAALS = 0.7940
- EELEC = -306.6351 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.788672 -0.271841 -0.127526
- | RE_POSITION Moving by 0.784709 3.584013 -1.998411
- | RE_POSITION Moving by -1.520311 -0.955313 -1.943398
- | RE_POSITION Moving by -1.937246 -3.244002 0.850619
- | RE_POSITION Moving by -1.721510 1.514087 -0.535232
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 353.42 PRESS = 0.0
- Etot = -53.9730 EKtot = 33.7114 EPtot = -87.6843
- BOND = 7.1618 ANGLE = 24.3300 DIHED = 29.0470
- 1-4 NB = 4.5780 1-4 EEL = 141.4337 VDWAALS = -0.0761
- EELEC = -294.1587 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.512899 2.013863 -0.022672
- | RE_POSITION Moving by -1.316106 1.274142 0.280074
- | RE_POSITION Moving by -3.072996 -0.572788 0.330134
- | RE_POSITION Moving by -1.575442 2.594346 1.596207
- | RE_POSITION Moving by -3.391122 -0.757278 0.645729
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 320.98 PRESS = 0.0
- Etot = -62.7619 EKtot = 30.6165 EPtot = -93.3784
- BOND = 4.9700 ANGLE = 17.1131 DIHED = 31.7766
- 1-4 NB = 5.4678 1-4 EEL = 147.9541 VDWAALS = -1.5625
- EELEC = -299.0975 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.107529 -0.031202 -1.145020
- | RE_POSITION Moving by 1.574032 -0.860386 -0.285916
- | RE_POSITION Moving by 2.368140 -1.208633 -3.567878
- | RE_POSITION Moving by 0.899587 -0.214973 -0.730282
- | RE_POSITION Moving by 0.234294 0.128288 -0.297881
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 339.66 PRESS = 0.0
- Etot = -56.9653 EKtot = 32.3986 EPtot = -89.3640
- BOND = 6.7126 ANGLE = 16.2670 DIHED = 30.4397
- 1-4 NB = 5.2107 1-4 EEL = 142.7315 VDWAALS = 2.8494
- EELEC = -293.5748 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.093068 1.690941 -0.977855
- | RE_POSITION Moving by 0.364509 0.411909 0.807482
- | RE_POSITION Moving by 1.159930 -0.683724 1.600581
- | RE_POSITION Moving by 0.332477 2.375560 2.202519
- | RE_POSITION Moving by 1.421782 0.391096 0.467100
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 323.99 PRESS = 0.0
- Etot = -48.3804 EKtot = 30.9041 EPtot = -79.2845
- BOND = 9.4974 ANGLE = 26.5050 DIHED = 31.0550
- 1-4 NB = 6.4408 1-4 EEL = 152.4054 VDWAALS = 3.2297
- EELEC = -308.4178 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.133335 0.072080 0.588509
- | RE_POSITION Moving by -1.758824 2.301336 1.689256
- | RE_POSITION Moving by 2.098244 -1.007642 -0.763519
- | RE_POSITION Moving by 1.651100 -1.762917 0.292047
- | RE_POSITION Moving by 2.583514 1.633463 1.629533
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 328.57 PRESS = 0.0
- Etot = -64.8779 EKtot = 31.3406 EPtot = -96.2186
- BOND = 5.5295 ANGLE = 12.0266 DIHED = 28.0285
- 1-4 NB = 6.4354 1-4 EEL = 142.9406 VDWAALS = 0.0715
- EELEC = -291.2507 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.401400 0.377625 3.537159
- | RE_POSITION Moving by -0.130251 -0.131749 1.590747
- | RE_POSITION Moving by 0.340603 0.123582 -0.780328
- | RE_POSITION Moving by 2.453184 -1.412928 -0.615799
- | RE_POSITION Moving by 3.033906 1.133381 -0.263990
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 362.19 PRESS = 0.0
- Etot = -59.3409 EKtot = 34.5479 EPtot = -93.8888
- BOND = 5.1211 ANGLE = 14.8551 DIHED = 29.3839
- 1-4 NB = 6.9081 1-4 EEL = 153.0954 VDWAALS = 4.3162
- EELEC = -307.5686 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.306575 -2.062430 -0.916703
- | RE_POSITION Moving by -4.444730 0.125658 2.050288
- | RE_POSITION Moving by 2.034665 0.075320 -0.742719
- | RE_POSITION Moving by 1.574501 2.891740 2.276704
- | RE_POSITION Moving by 0.224458 4.385072 2.543996
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 307.97 PRESS = 0.0
- Etot = -57.2185 EKtot = 29.3753 EPtot = -86.5938
- BOND = 5.2745 ANGLE = 21.9793 DIHED = 28.4217
- 1-4 NB = 8.1854 1-4 EEL = 139.1772 VDWAALS = 2.2558
- EELEC = -291.8877 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.433743 -0.077562 1.429064
- | RE_POSITION Moving by -0.395494 -0.497285 0.556564
- | RE_POSITION Moving by 0.889743 2.724925 0.777295
- | RE_POSITION Moving by -0.071915 1.070207 1.348592
- | RE_POSITION Moving by 1.913722 -0.660106 1.041507
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 296.01 PRESS = 0.0
- Etot = -58.4420 EKtot = 28.2353 EPtot = -86.6773
- BOND = 7.6377 ANGLE = 18.5693 DIHED = 28.1407
- 1-4 NB = 6.7489 1-4 EEL = 146.9806 VDWAALS = 4.7700
- EELEC = -299.5245 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.154261 1.058254 0.797831
- | RE_POSITION Moving by -0.980805 -1.033760 -2.080650
- | RE_POSITION Moving by 1.271972 -0.571398 -0.054124
- | RE_POSITION Moving by -0.242106 -1.165827 1.759095
- | RE_POSITION Moving by 1.376238 -0.678913 -0.606724
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 334.06 PRESS = 0.0
- Etot = -58.4013 EKtot = 31.8641 EPtot = -90.2655
- BOND = 7.7709 ANGLE = 17.9331 DIHED = 30.8104
- 1-4 NB = 5.6635 1-4 EEL = 140.1905 VDWAALS = -1.3967
- EELEC = -291.2372 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.365457 -1.206176 -0.564696
- | RE_POSITION Moving by -1.602250 -2.231957 1.632189
- | RE_POSITION Moving by -0.241220 1.525057 2.734372
- | RE_POSITION Moving by -0.497627 0.603446 1.385617
- | RE_POSITION Moving by 0.337706 1.832338 0.369155
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 360.98 PRESS = 0.0
- Etot = -55.2368 EKtot = 34.4318 EPtot = -89.6686
- BOND = 6.0500 ANGLE = 19.6896 DIHED = 29.1252
- 1-4 NB = 5.2009 1-4 EEL = 146.2426 VDWAALS = 0.1726
- EELEC = -296.1495 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.596152 -4.291047 0.531672
- | RE_POSITION Moving by -0.352361 -1.121949 0.236125
- | RE_POSITION Moving by -1.147006 -1.662183 -0.565238
- | RE_POSITION Moving by 1.876426 -1.225320 0.507986
- | RE_POSITION Moving by 1.421035 -2.107700 -2.303223
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 248.97 PRESS = 0.0
- Etot = -62.5239 EKtot = 23.7478 EPtot = -86.2717
- BOND = 7.0191 ANGLE = 21.0694 DIHED = 30.1764
- 1-4 NB = 5.8974 1-4 EEL = 143.3034 VDWAALS = 0.1146
- EELEC = -293.8521 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.194399 -1.725710 -1.125990
- | RE_POSITION Moving by 0.416593 -0.308855 -1.664111
- | RE_POSITION Moving by -0.036819 -1.041198 3.043253
- | RE_POSITION Moving by 1.180824 -0.285055 2.016627
- | RE_POSITION Moving by 0.252053 -1.688665 0.104797
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 361.19 PRESS = 0.0
- Etot = -52.4268 EKtot = 34.4522 EPtot = -86.8790
- BOND = 6.4409 ANGLE = 19.2859 DIHED = 33.4027
- 1-4 NB = 6.0359 1-4 EEL = 147.5732 VDWAALS = 0.6397
- EELEC = -300.2572 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.101940 -2.192343 1.903361
- | RE_POSITION Moving by 1.659891 -0.565561 -1.859452
- | RE_POSITION Moving by -0.442527 -1.520392 0.246003
- | RE_POSITION Moving by 1.559718 -0.731932 1.155214
- | RE_POSITION Moving by -1.717889 -0.827334 -1.756451
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 336.35 PRESS = 0.0
- Etot = -58.5833 EKtot = 32.0825 EPtot = -90.6658
- BOND = 6.6725 ANGLE = 14.5135 DIHED = 31.2365
- 1-4 NB = 7.7979 1-4 EEL = 141.7409 VDWAALS = 7.1824
- EELEC = -299.8095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.510072 1.189511 -0.477300
- | RE_POSITION Moving by -2.088474 0.336306 0.916458
- | RE_POSITION Moving by -0.723982 -1.142481 1.513055
- | RE_POSITION Moving by -2.232718 3.461579 0.867609
- | RE_POSITION Moving by -0.893593 0.670040 -2.129785
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 294.98 PRESS = 0.0
- Etot = -54.8892 EKtot = 28.1371 EPtot = -83.0262
- BOND = 6.6613 ANGLE = 22.3265 DIHED = 32.1108
- 1-4 NB = 7.3990 1-4 EEL = 148.9411 VDWAALS = 4.5745
- EELEC = -305.0393 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.554902 -1.231537 -0.383929
- | RE_POSITION Moving by 0.758636 -0.759533 1.406061
- | RE_POSITION Moving by -3.709720 -1.063149 -1.361267
- | RE_POSITION Moving by -1.641090 -0.368985 -0.564230
- | RE_POSITION Moving by -1.253066 -1.857118 3.585881
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 327.62 PRESS = 0.0
- Etot = -53.1202 EKtot = 31.2505 EPtot = -84.3707
- BOND = 5.7327 ANGLE = 27.1594 DIHED = 31.5711
- 1-4 NB = 6.3283 1-4 EEL = 140.6607 VDWAALS = -0.5046
- EELEC = -295.3182 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.313950 -0.212174 -0.038241
- | RE_POSITION Moving by 0.335960 1.613213 1.184523
- | RE_POSITION Moving by 0.734305 -0.727683 1.458247
- | RE_POSITION Moving by 0.869372 0.249511 0.336071
- | RE_POSITION Moving by 0.591444 -0.695071 0.695686
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 358.28 PRESS = 0.0
- Etot = -53.0316 EKtot = 34.1743 EPtot = -87.2058
- BOND = 11.4885 ANGLE = 17.7858 DIHED = 27.7968
- 1-4 NB = 6.3017 1-4 EEL = 149.2456 VDWAALS = 0.7729
- EELEC = -300.5970 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.002086 -1.071412 0.087975
- | RE_POSITION Moving by -1.385734 -3.301032 -0.519488
- | RE_POSITION Moving by 1.563049 -1.819956 -0.459531
- | RE_POSITION Moving by 0.348414 -0.333294 -1.020847
- | RE_POSITION Moving by -1.006568 1.874521 0.442303
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 291.54 PRESS = 0.0
- Etot = -54.7999 EKtot = 27.8082 EPtot = -82.6080
- BOND = 3.7997 ANGLE = 26.9989 DIHED = 33.5265
- 1-4 NB = 7.7395 1-4 EEL = 143.9061 VDWAALS = 1.1150
- EELEC = -299.6938 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.416917 -0.095694 1.056940
- | RE_POSITION Moving by -0.305451 -0.558755 -0.703976
- | RE_POSITION Moving by -0.315562 -0.005135 -1.276571
- | RE_POSITION Moving by -0.320025 1.007547 -0.607933
- | RE_POSITION Moving by -0.859730 2.117144 0.212704
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 254.25 PRESS = 0.0
- Etot = -57.3874 EKtot = 24.2513 EPtot = -81.6387
- BOND = 8.4946 ANGLE = 22.0039 DIHED = 31.8237
- 1-4 NB = 4.9124 1-4 EEL = 143.9716 VDWAALS = 5.7667
- EELEC = -298.6117 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.189991 0.125599 0.353567
- | RE_POSITION Moving by -0.530327 0.504241 -0.693822
- | RE_POSITION Moving by -3.066231 2.662724 -0.158987
- | RE_POSITION Moving by -0.032947 -0.490775 -1.699031
- | RE_POSITION Moving by 0.431910 -3.247438 0.102166
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 215.43 PRESS = 0.0
- Etot = -69.1274 EKtot = 20.5485 EPtot = -89.6759
- BOND = 4.3862 ANGLE = 19.8794 DIHED = 28.1869
- 1-4 NB = 7.1573 1-4 EEL = 144.2395 VDWAALS = -0.6215
- EELEC = -292.9036 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.132405 -1.410594 -0.573686
- | RE_POSITION Moving by 0.288702 -0.550983 1.198257
- | RE_POSITION Moving by -0.709679 0.269099 -1.363176
- | RE_POSITION Moving by -0.195968 0.134529 -2.426199
- | RE_POSITION Moving by 1.247361 -0.125777 -1.321656
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 306.15 PRESS = 0.0
- Etot = -62.0633 EKtot = 29.2025 EPtot = -91.2659
- BOND = 7.2737 ANGLE = 18.2031 DIHED = 26.3068
- 1-4 NB = 7.8031 1-4 EEL = 141.5193 VDWAALS = 0.6667
- EELEC = -293.0387 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.563150 1.576065 -0.889548
- | RE_POSITION Moving by -0.244721 1.309990 1.522561
- | RE_POSITION Moving by 3.248806 2.853543 0.106641
- | RE_POSITION Moving by 2.076066 -0.157040 -1.800943
- | RE_POSITION Moving by 1.796360 -2.320467 -1.245890
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 328.01 PRESS = 0.0
- Etot = -61.4022 EKtot = 31.2872 EPtot = -92.6895
- BOND = 7.0981 ANGLE = 16.3180 DIHED = 34.9717
- 1-4 NB = 6.7276 1-4 EEL = 146.8159 VDWAALS = -0.2449
- EELEC = -304.3758 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.482868 1.141614 -0.551128
- | RE_POSITION Moving by -0.048915 2.072280 -0.251707
- | RE_POSITION Moving by -1.395662 1.718557 1.426783
- | RE_POSITION Moving by -1.457738 4.182185 -1.301073
- | RE_POSITION Moving by -1.323116 0.779957 -4.981219
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 321.12 PRESS = 0.0
- Etot = -59.6116 EKtot = 30.6299 EPtot = -90.2415
- BOND = 4.9477 ANGLE = 17.5671 DIHED = 30.6903
- 1-4 NB = 7.5631 1-4 EEL = 146.1496 VDWAALS = 0.6445
- EELEC = -297.8038 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.769546 0.130365 -1.648830
- | RE_POSITION Moving by 0.522836 1.060893 -3.010111
- | RE_POSITION Moving by 0.666413 1.543237 0.156485
- | RE_POSITION Moving by -2.816607 3.385755 0.621396
- | RE_POSITION Moving by -3.271707 2.291407 -0.759566
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 357.99 PRESS = 0.0
- Etot = -62.6087 EKtot = 34.1474 EPtot = -96.7561
- BOND = 4.2364 ANGLE = 15.0652 DIHED = 32.4863
- 1-4 NB = 7.5035 1-4 EEL = 141.7668 VDWAALS = 2.9946
- EELEC = -300.8089 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.887470 0.519431 1.649977
- | RE_POSITION Moving by 0.793235 0.562923 -0.224678
- | RE_POSITION Moving by -0.237794 -0.422581 1.117784
- | RE_POSITION Moving by 0.688996 0.990431 0.756027
- | RE_POSITION Moving by 0.443746 0.039753 -0.526805
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 321.80 PRESS = 0.0
- Etot = -55.8596 EKtot = 30.6946 EPtot = -86.5542
- BOND = 6.7893 ANGLE = 19.1667 DIHED = 29.2681
- 1-4 NB = 5.9808 1-4 EEL = 144.8332 VDWAALS = -1.7476
- EELEC = -290.8448 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.547980 3.357659 -1.810346
- | RE_POSITION Moving by -1.031444 -1.055498 -0.790383
- | RE_POSITION Moving by -2.187360 1.193648 -0.387640
- | RE_POSITION Moving by -0.017281 1.533336 1.088742
- | RE_POSITION Moving by 1.465446 1.700032 0.788500
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 294.29 PRESS = 0.0
- Etot = -56.0739 EKtot = 28.0711 EPtot = -84.1451
- BOND = 8.0025 ANGLE = 20.1299 DIHED = 39.9389
- 1-4 NB = 6.4893 1-4 EEL = 145.4252 VDWAALS = 0.4514
- EELEC = -304.5823 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.380903 2.514466 0.352110
- | RE_POSITION Moving by 1.273124 0.511022 -2.082355
- | RE_POSITION Moving by 0.495427 2.395259 1.686498
- | RE_POSITION Moving by 0.739649 0.724114 2.018790
- | RE_POSITION Moving by -1.445707 2.012025 -0.680914
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 269.04 PRESS = 0.0
- Etot = -61.9013 EKtot = 25.6628 EPtot = -87.5641
- BOND = 6.1871 ANGLE = 22.1274 DIHED = 30.9841
- 1-4 NB = 7.1717 1-4 EEL = 148.1862 VDWAALS = 3.4674
- EELEC = -305.6881 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.721402 2.895269 -0.751764
- | RE_POSITION Moving by -1.866868 0.075811 0.938358
- | RE_POSITION Moving by 0.384046 0.006006 -0.345693
- | RE_POSITION Moving by -2.286440 1.196562 -2.004582
- | RE_POSITION Moving by 0.987842 0.962053 0.158613
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 283.61 PRESS = 0.0
- Etot = -51.4279 EKtot = 27.0522 EPtot = -78.4801
- BOND = 10.1762 ANGLE = 30.2969 DIHED = 27.6319
- 1-4 NB = 5.6434 1-4 EEL = 145.6722 VDWAALS = 1.3313
- EELEC = -299.2320 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.380154 0.196776 1.160070
- | RE_POSITION Moving by -1.390737 1.683064 -0.090253
- | RE_POSITION Moving by 1.821169 -0.768627 -1.109729
- | RE_POSITION Moving by -1.421589 3.178144 1.922802
- | RE_POSITION Moving by -0.782916 -1.596245 -1.632380
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 298.44 PRESS = 0.0
- Etot = -61.5483 EKtot = 28.4665 EPtot = -90.0148
- BOND = 5.2365 ANGLE = 17.9015 DIHED = 30.7156
- 1-4 NB = 6.4443 1-4 EEL = 138.3673 VDWAALS = 1.4731
- EELEC = -290.1531 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.131420 0.420247 -1.358516
- | RE_POSITION Moving by -1.747506 -0.546192 1.574338
- | RE_POSITION Moving by -4.084053 2.278001 0.380514
- | RE_POSITION Moving by -3.409517 0.296217 0.672079
- | RE_POSITION Moving by 0.367599 -0.055646 -0.405579
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 302.00 PRESS = 0.0
- Etot = -68.7512 EKtot = 28.8059 EPtot = -97.5571
- BOND = 3.2417 ANGLE = 14.9953 DIHED = 27.9103
- 1-4 NB = 6.2789 1-4 EEL = 146.0624 VDWAALS = 3.1162
- EELEC = -299.1618 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.433433 -2.530405 -1.639147
- | RE_POSITION Moving by 1.874420 -0.117435 1.333020
- | RE_POSITION Moving by 1.737972 -3.455055 1.670675
- | RE_POSITION Moving by 0.985163 -1.501472 2.885557
- | RE_POSITION Moving by 2.271081 -1.590275 0.333704
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 326.15 PRESS = 0.0
- Etot = -56.5368 EKtot = 31.1100 EPtot = -87.6468
- BOND = 3.3486 ANGLE = 22.5135 DIHED = 29.2024
- 1-4 NB = 6.4343 1-4 EEL = 146.3997 VDWAALS = 4.8577
- EELEC = -300.4029 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.523800 -1.564262 0.958356
- | RE_POSITION Moving by 1.485878 -0.472165 -0.412159
- | RE_POSITION Moving by -0.096865 -1.670588 0.424026
- | RE_POSITION Moving by -1.756342 -3.341211 1.417462
- | RE_POSITION Moving by -2.887925 0.885879 -3.833811
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 306.79 PRESS = 0.0
- Etot = -62.8786 EKtot = 29.2634 EPtot = -92.1421
- BOND = 6.0400 ANGLE = 18.1972 DIHED = 28.2379
- 1-4 NB = 5.1682 1-4 EEL = 146.4822 VDWAALS = -0.8039
- EELEC = -295.4638 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.741944 -0.800590 0.195887
- | RE_POSITION Moving by 1.407054 0.757477 0.763707
- | RE_POSITION Moving by -1.300377 1.358713 -1.172160
- | RE_POSITION Moving by 0.122890 3.289880 -0.870206
- | RE_POSITION Moving by -0.741540 2.476446 -1.477012
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 253.12 PRESS = 0.0
- Etot = -58.0337 EKtot = 24.1434 EPtot = -82.1771
- BOND = 4.9067 ANGLE = 23.6280 DIHED = 36.7040
- 1-4 NB = 6.6609 1-4 EEL = 146.3134 VDWAALS = -0.0202
- EELEC = -300.3700 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.182882 2.072712 -0.378888
- | RE_POSITION Moving by -1.548891 -1.771775 -0.068347
- | RE_POSITION Moving by -2.829688 -0.160284 -1.025457
- | RE_POSITION Moving by -1.688819 -0.681277 -0.160436
- | RE_POSITION Moving by 0.637215 -0.705239 -0.109356
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 372.10 PRESS = 0.0
- Etot = -46.6915 EKtot = 35.4928 EPtot = -82.1843
- BOND = 5.1372 ANGLE = 22.8930 DIHED = 31.1333
- 1-4 NB = 5.9208 1-4 EEL = 140.6620 VDWAALS = 1.4834
- EELEC = -289.4139 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.919409 2.221423 3.028397
- | RE_POSITION Moving by 0.184804 0.279118 0.232584
- | RE_POSITION Moving by -0.326673 -2.493860 -0.341335
- | RE_POSITION Moving by -1.528524 -0.554137 -1.649554
- | RE_POSITION Moving by 1.542260 2.865606 -2.974565
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 299.70 PRESS = 0.0
- Etot = -65.3012 EKtot = 28.5873 EPtot = -93.8885
- BOND = 2.1560 ANGLE = 19.7705 DIHED = 27.9699
- 1-4 NB = 9.1604 1-4 EEL = 151.2578 VDWAALS = 1.1035
- EELEC = -305.3065 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.758365 3.996143 0.166457
- | RE_POSITION Moving by 0.584566 -0.677877 2.250969
- | RE_POSITION Moving by 2.294630 -2.267033 2.552967
- | RE_POSITION Moving by -0.346055 -0.972095 1.071797
- | RE_POSITION Moving by -2.146936 1.962967 -0.535246
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 236.81 PRESS = 0.0
- Etot = -62.6883 EKtot = 22.5886 EPtot = -85.2769
- BOND = 4.7070 ANGLE = 22.5668 DIHED = 28.7517
- 1-4 NB = 8.6667 1-4 EEL = 150.1611 VDWAALS = 0.7926
- EELEC = -300.9228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.486832 -0.996476 1.580239
- | RE_POSITION Moving by -0.302960 -2.311849 1.926656
- | RE_POSITION Moving by 1.219428 -1.718678 -0.376717
- | RE_POSITION Moving by 1.130714 0.748604 -0.379041
- | RE_POSITION Moving by 0.685737 1.069589 0.019926
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 339.66 PRESS = 0.0
- Etot = -59.1201 EKtot = 32.3981 EPtot = -91.5181
- BOND = 3.6843 ANGLE = 17.8787 DIHED = 33.0059
- 1-4 NB = 6.9661 1-4 EEL = 146.3482 VDWAALS = 1.2021
- EELEC = -300.6034 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.508074 0.609113 1.443780
- | RE_POSITION Moving by -0.750762 -0.196073 -1.087801
- | RE_POSITION Moving by 1.082255 0.336639 -4.298533
- | RE_POSITION Moving by 1.684164 -2.355085 0.230708
- | RE_POSITION Moving by -1.931950 -1.158046 0.296330
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 211.31 PRESS = 0.0
- Etot = -67.9024 EKtot = 20.1556 EPtot = -88.0580
- BOND = 4.3601 ANGLE = 25.1570 DIHED = 30.9057
- 1-4 NB = 7.8154 1-4 EEL = 145.5168 VDWAALS = 1.4342
- EELEC = -303.2473 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.184832 -1.864883 1.021082
- | RE_POSITION Moving by 1.099947 -2.390242 -2.502176
- | RE_POSITION Moving by 1.022117 0.111393 -1.035271
- | RE_POSITION Moving by 0.979611 -0.541315 0.247157
- | RE_POSITION Moving by 1.186760 -1.200935 1.670584
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 275.52 PRESS = 0.0
- Etot = -65.4613 EKtot = 26.2807 EPtot = -91.7419
- BOND = 7.2462 ANGLE = 13.2461 DIHED = 31.4996
- 1-4 NB = 7.6906 1-4 EEL = 146.4109 VDWAALS = 0.9484
- EELEC = -298.7836 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.859502 -1.209301 0.741423
- | RE_POSITION Moving by -1.666041 -3.069452 0.136394
- | RE_POSITION Moving by -1.744050 -0.781642 1.978974
- | RE_POSITION Moving by 1.916365 -0.454467 -1.047388
- | RE_POSITION Moving by -0.157127 1.046685 0.768647
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 216.44 PRESS = 0.0
- Etot = -62.7099 EKtot = 20.6448 EPtot = -83.3548
- BOND = 10.1408 ANGLE = 21.5986 DIHED = 26.9136
- 1-4 NB = 7.0090 1-4 EEL = 152.7887 VDWAALS = 2.4219
- EELEC = -304.2274 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.087918 1.338955 0.383746
- | RE_POSITION Moving by 0.453866 -0.609476 -3.275524
- | RE_POSITION Moving by -2.163226 -0.221872 -3.850859
- | RE_POSITION Moving by -3.357422 1.355118 0.028262
- | RE_POSITION Moving by -1.165789 -0.519297 0.304127
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 392.39 PRESS = 0.0
- Etot = -47.3623 EKtot = 37.4286 EPtot = -84.7909
- BOND = 7.5093 ANGLE = 25.2055 DIHED = 31.6630
- 1-4 NB = 6.3735 1-4 EEL = 143.2188 VDWAALS = -1.1766
- EELEC = -297.5844 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.249585 -3.805180 -0.132026
- | RE_POSITION Moving by -2.494204 -1.279264 1.706642
- | RE_POSITION Moving by -1.590898 -0.443529 -0.059305
- | RE_POSITION Moving by -0.961156 1.191009 -1.355515
- | RE_POSITION Moving by -2.077447 -0.442043 1.424333
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 342.64 PRESS = 0.0
- Etot = -54.6284 EKtot = 32.6831 EPtot = -87.3115
- BOND = 7.7573 ANGLE = 20.6716 DIHED = 30.4692
- 1-4 NB = 8.3318 1-4 EEL = 150.7899 VDWAALS = 0.6220
- EELEC = -305.9533 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.720375 -2.973912 0.068615
- | RE_POSITION Moving by -0.818572 -0.680692 -0.480476
- | RE_POSITION Moving by 0.057220 0.453011 -2.179751
- | RE_POSITION Moving by 1.375770 1.544896 -0.722356
- | RE_POSITION Moving by 0.425468 -2.796186 -2.267493
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 280.75 PRESS = 0.0
- Etot = -47.5000 EKtot = 26.7793 EPtot = -74.2792
- BOND = 9.2401 ANGLE = 19.8917 DIHED = 34.4345
- 1-4 NB = 5.9316 1-4 EEL = 146.7692 VDWAALS = -3.6152
- EELEC = -286.9311 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.435192 -1.683562 -1.777462
- | RE_POSITION Moving by 0.469683 -1.393620 -0.428339
- | RE_POSITION Moving by -0.850895 -0.803946 0.506297
- | RE_POSITION Moving by 0.268170 -1.151716 -0.559868
- | RE_POSITION Moving by 3.035531 0.483913 -1.521908
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 336.13 PRESS = 0.0
- Etot = -50.0244 EKtot = 32.0618 EPtot = -82.0861
- BOND = 8.4823 ANGLE = 21.1444 DIHED = 29.3613
- 1-4 NB = 6.4301 1-4 EEL = 147.2505 VDWAALS = -0.3306
- EELEC = -294.4241 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.133603 1.170838 -0.831342
- | RE_POSITION Moving by 0.304196 -1.275228 -0.687478
- | RE_POSITION Moving by 0.125978 -0.534668 1.087955
- | RE_POSITION Moving by -2.215883 0.073617 0.629789
- | RE_POSITION Moving by -1.339934 -1.865545 -0.447717
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 221.95 PRESS = 0.0
- Etot = -71.2383 EKtot = 21.1712 EPtot = -92.4095
- BOND = 6.8247 ANGLE = 19.8306 DIHED = 30.3574
- 1-4 NB = 5.5705 1-4 EEL = 144.0507 VDWAALS = 0.2124
- EELEC = -299.2557 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.569724 0.060913 1.243246
- | RE_POSITION Moving by -2.733622 0.545356 -0.637319
- | RE_POSITION Moving by 0.004111 0.495210 -2.385184
- | RE_POSITION Moving by -1.103386 -1.494479 0.141522
- | RE_POSITION Moving by -0.195937 0.735794 -1.528456
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 266.98 PRESS = 0.0
- Etot = -64.2247 EKtot = 25.4658 EPtot = -89.6904
- BOND = 5.3019 ANGLE = 19.7728 DIHED = 32.2872
- 1-4 NB = 6.0632 1-4 EEL = 144.0303 VDWAALS = -0.0903
- EELEC = -297.0556 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.278043 -0.674665 -5.053078
- | RE_POSITION Moving by -1.424914 1.400222 -0.178200
- | RE_POSITION Moving by -0.589535 -0.527837 -0.219581
- | RE_POSITION Moving by -0.374897 -0.223377 -1.852012
- | RE_POSITION Moving by -1.064171 0.307428 -1.545011
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 386.61 PRESS = 0.0
- Etot = -47.0428 EKtot = 36.8766 EPtot = -83.9194
- BOND = 6.8821 ANGLE = 24.9994 DIHED = 27.9358
- 1-4 NB = 7.3811 1-4 EEL = 146.3800 VDWAALS = -0.0168
- EELEC = -297.4810 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.813085 -0.647791 -3.448596
- | RE_POSITION Moving by 0.914882 -0.518369 -2.412441
- | RE_POSITION Moving by 1.007296 1.159361 -1.428929
- | RE_POSITION Moving by -1.090915 -0.087837 0.448389
- | RE_POSITION Moving by -1.820550 -1.213197 -0.727969
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 342.52 PRESS = 0.0
- Etot = -54.3051 EKtot = 32.6717 EPtot = -86.9768
- BOND = 4.9929 ANGLE = 20.1554 DIHED = 29.0710
- 1-4 NB = 8.8572 1-4 EEL = 147.8390 VDWAALS = 3.2791
- EELEC = -301.1714 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.344803 -0.040198 -2.398810
- | RE_POSITION Moving by 0.828760 0.758930 -0.752514
- | RE_POSITION Moving by -0.071900 1.142216 0.760143
- | RE_POSITION Moving by 0.324320 0.534036 1.313390
- | RE_POSITION Moving by 1.969460 -1.899757 -1.059579
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 324.89 PRESS = 0.0
- Etot = -57.4720 EKtot = 30.9893 EPtot = -88.4613
- BOND = 5.9175 ANGLE = 17.1843 DIHED = 34.3672
- 1-4 NB = 6.9232 1-4 EEL = 138.1947 VDWAALS = 3.3181
- EELEC = -294.3663 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.053651 0.036634 -0.252941
- | RE_POSITION Moving by 1.586989 -1.167863 2.136128
- | RE_POSITION Moving by -2.596750 -3.357957 0.172040
- | RE_POSITION Moving by -1.984876 -0.439448 0.470810
- | RE_POSITION Moving by 1.517977 -1.561233 0.096220
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 239.61 PRESS = 0.0
- Etot = -68.9758 EKtot = 22.8557 EPtot = -91.8315
- BOND = 4.5052 ANGLE = 20.4521 DIHED = 29.7225
- 1-4 NB = 6.0115 1-4 EEL = 149.0676 VDWAALS = -1.1214
- EELEC = -300.4689 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.360187 0.951164 -0.138026
- | RE_POSITION Moving by -0.767264 -0.771710 -3.071670
- | RE_POSITION Moving by -0.749750 1.074376 2.380472
- | RE_POSITION Moving by -1.989817 -1.338296 0.349767
- | RE_POSITION Moving by 1.197342 0.684363 -2.053362
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 343.97 PRESS = 0.0
- Etot = -58.2210 EKtot = 32.8096 EPtot = -91.0306
- BOND = 7.9599 ANGLE = 17.5874 DIHED = 28.1011
- 1-4 NB = 7.8936 1-4 EEL = 148.3538 VDWAALS = 1.4939
- EELEC = -302.4203 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.297392 2.001134 -0.425176
- | RE_POSITION Moving by 1.421961 0.539246 -2.847780
- | RE_POSITION Moving by -0.342769 0.604077 1.580932
- | RE_POSITION Moving by -1.092550 -1.261563 1.253603
- | RE_POSITION Moving by -1.441347 -1.122656 1.711302
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 297.34 PRESS = 0.0
- Etot = -51.6747 EKtot = 28.3621 EPtot = -80.0367
- BOND = 6.3365 ANGLE = 26.0398 DIHED = 28.4882
- 1-4 NB = 6.4596 1-4 EEL = 149.2885 VDWAALS = -2.4398
- EELEC = -294.2095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.468983 1.789484 3.147598
- | RE_POSITION Moving by -0.432767 -0.490232 4.081923
- | RE_POSITION Moving by -0.377706 -1.095405 -1.076466
- | RE_POSITION Moving by -1.043196 0.424726 -0.565169
- | RE_POSITION Moving by 2.434550 0.107063 0.865347
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 281.48 PRESS = 0.0
- Etot = -60.0065 EKtot = 26.8492 EPtot = -86.8557
- BOND = 4.9191 ANGLE = 18.3948 DIHED = 30.7578
- 1-4 NB = 6.8820 1-4 EEL = 150.2394 VDWAALS = 0.1359
- EELEC = -298.1847 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.352938 1.037932 -1.776152
- | RE_POSITION Moving by 1.608762 -0.305566 -2.945821
- | RE_POSITION Moving by 0.254497 -0.463786 0.601917
- | RE_POSITION Moving by 0.147210 1.465313 -2.613656
- | RE_POSITION Moving by 2.111643 -0.078700 -2.250279
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 318.99 PRESS = 0.0
- Etot = -52.7389 EKtot = 30.4269 EPtot = -83.1658
- BOND = 11.3741 ANGLE = 19.7582 DIHED = 32.1933
- 1-4 NB = 4.8500 1-4 EEL = 135.4229 VDWAALS = -2.2490
- EELEC = -284.5154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.629853 -0.063930 -2.549107
- | RE_POSITION Moving by -2.501948 -0.385662 -2.048137
- | RE_POSITION Moving by 0.318261 -2.560634 -1.711918
- | RE_POSITION Moving by 0.804968 -0.815256 1.473618
- | RE_POSITION Moving by -0.476472 0.124486 -0.061955
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 354.27 PRESS = 0.0
- Etot = -52.2624 EKtot = 33.7924 EPtot = -86.0547
- BOND = 8.1607 ANGLE = 22.8135 DIHED = 30.1807
- 1-4 NB = 8.1551 1-4 EEL = 143.3847 VDWAALS = -0.1771
- EELEC = -298.5724 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.822542 0.046438 -1.685534
- | RE_POSITION Moving by -0.182792 -2.502617 -0.672071
- | RE_POSITION Moving by -0.305065 1.759985 -2.600848
- | RE_POSITION Moving by -1.548979 -1.280080 -0.425045
- | RE_POSITION Moving by -1.343853 -1.648599 -0.538066
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 265.25 PRESS = 0.0
- Etot = -58.0954 EKtot = 25.3009 EPtot = -83.3963
- BOND = 4.3590 ANGLE = 28.2112 DIHED = 37.3828
- 1-4 NB = 6.0758 1-4 EEL = 150.6310 VDWAALS = 0.6390
- EELEC = -310.6951 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.241980 0.738451 -0.791500
- | RE_POSITION Moving by -1.074787 -0.468636 1.851149
- | RE_POSITION Moving by 0.508031 1.428251 -3.346616
- | RE_POSITION Moving by 0.524998 -0.706054 0.771449
- | RE_POSITION Moving by -0.813206 0.513073 -0.979234
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 351.96 PRESS = 0.0
- Etot = -58.4681 EKtot = 33.5721 EPtot = -92.0402
- BOND = 4.5057 ANGLE = 21.1137 DIHED = 28.3270
- 1-4 NB = 6.6029 1-4 EEL = 146.6935 VDWAALS = 7.8651
- EELEC = -307.1481 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.404835 1.127728 -0.975005
- | RE_POSITION Moving by -0.157972 -0.268806 1.378596
- | RE_POSITION Moving by 0.505304 0.406846 -1.650099
- | RE_POSITION Moving by 0.562513 0.816312 -1.695022
- | RE_POSITION Moving by 0.014360 -1.092976 -1.761285
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 287.13 PRESS = 0.0
- Etot = -55.6715 EKtot = 27.3879 EPtot = -83.0595
- BOND = 9.2154 ANGLE = 19.7383 DIHED = 31.3092
- 1-4 NB = 7.0764 1-4 EEL = 144.2707 VDWAALS = 1.9149
- EELEC = -296.5843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.578397 -2.782242 -0.827383
- | RE_POSITION Moving by 0.094461 -0.586364 -5.064682
- | RE_POSITION Moving by -0.910406 -0.981831 -1.604136
- | RE_POSITION Moving by -0.599467 2.113926 0.800503
- | RE_POSITION Moving by -0.941078 1.859549 -2.024684
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 340.05 PRESS = 0.0
- Etot = -53.0069 EKtot = 32.4355 EPtot = -85.4424
- BOND = 7.9331 ANGLE = 23.4209 DIHED = 31.6725
- 1-4 NB = 5.4723 1-4 EEL = 151.4064 VDWAALS = -2.7335
- EELEC = -302.6141 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.718656 1.929366 2.862435
- | RE_POSITION Moving by -0.962404 -0.699747 2.076846
- | RE_POSITION Moving by 1.053464 -0.298516 0.121819
- | RE_POSITION Moving by 1.018049 0.472694 0.242160
- | RE_POSITION Moving by 1.485560 -0.571267 -0.406017
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 313.55 PRESS = 0.0
- Etot = -55.5501 EKtot = 29.9078 EPtot = -85.4579
- BOND = 7.7187 ANGLE = 24.6503 DIHED = 28.8400
- 1-4 NB = 5.0796 1-4 EEL = 147.7470 VDWAALS = 0.2685
- EELEC = -299.7620 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.237601 0.258883 -0.311380
- | RE_POSITION Moving by 0.109547 0.461070 -0.201692
- | RE_POSITION Moving by 2.064992 -1.804115 2.325641
- | RE_POSITION Moving by 1.510786 0.343367 -2.458756
- | RE_POSITION Moving by 0.796071 0.771713 -0.677127
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 449.12 PRESS = 0.0
- Etot = -50.4130 EKtot = 42.8398 EPtot = -93.2528
- BOND = 3.7232 ANGLE = 20.1308 DIHED = 26.1867
- 1-4 NB = 6.4784 1-4 EEL = 148.1512 VDWAALS = -2.0121
- EELEC = -295.9111 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.669111 -0.111208 1.301282
- | RE_POSITION Moving by 1.322331 1.653667 0.208330
- | RE_POSITION Moving by -1.767501 1.393596 -2.557358
- | RE_POSITION Moving by 0.477795 0.659421 0.586118
- | RE_POSITION Moving by 1.076667 1.070060 -3.782633
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 285.84 PRESS = 0.0
- Etot = -60.7551 EKtot = 27.2646 EPtot = -88.0197
- BOND = 7.5150 ANGLE = 19.8267 DIHED = 28.4944
- 1-4 NB = 7.6129 1-4 EEL = 155.8245 VDWAALS = -0.2751
- EELEC = -307.0181 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.510388 0.297184 -1.274563
- | RE_POSITION Moving by -0.601343 -0.775846 -2.009121
- | RE_POSITION Moving by -1.451418 -0.551084 0.581560
- | RE_POSITION Moving by -1.360413 1.013950 -1.836431
- | RE_POSITION Moving by 0.774694 0.513831 -0.951707
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 353.47 PRESS = 0.0
- Etot = -54.9859 EKtot = 33.7154 EPtot = -88.7013
- BOND = 4.5293 ANGLE = 24.8540 DIHED = 28.5927
- 1-4 NB = 5.5017 1-4 EEL = 146.9945 VDWAALS = -1.0205
- EELEC = -298.1529 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.829812 -2.020005 -1.469301
- | RE_POSITION Moving by 2.232742 -3.292240 -2.353758
- | RE_POSITION Moving by 1.956460 0.375310 -0.341384
- | RE_POSITION Moving by 1.379257 -2.668392 0.358419
- | RE_POSITION Moving by -1.182882 2.189993 0.005066
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 226.99 PRESS = 0.0
- Etot = -63.2313 EKtot = 21.6518 EPtot = -84.8831
- BOND = 5.6345 ANGLE = 20.5333 DIHED = 31.5879
- 1-4 NB = 6.9301 1-4 EEL = 142.0040 VDWAALS = 0.2154
- EELEC = -291.7884 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.606648 0.264783 -1.556656
- | RE_POSITION Moving by -0.906498 0.038824 -0.859495
- | RE_POSITION Moving by -1.184823 2.672169 -1.749319
- | RE_POSITION Moving by -2.241129 0.247539 0.801013
- | RE_POSITION Moving by 0.614785 -0.551975 1.498592
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 293.09 PRESS = 0.0
- Etot = -60.3069 EKtot = 27.9560 EPtot = -88.2629
- BOND = 4.7165 ANGLE = 24.6069 DIHED = 28.0451
- 1-4 NB = 7.8214 1-4 EEL = 149.0663 VDWAALS = 2.1475
- EELEC = -304.6665 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.415238 -1.111976 -0.958622
- | RE_POSITION Moving by -1.305800 -2.992088 -3.594430
- | RE_POSITION Moving by 0.217334 -1.083886 1.585638
- | RE_POSITION Moving by 0.676777 -1.607639 -0.019561
- | RE_POSITION Moving by 2.326887 -2.546580 -0.837408
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 314.57 PRESS = 0.0
- Etot = -51.3584 EKtot = 30.0058 EPtot = -81.3641
- BOND = 4.1048 ANGLE = 29.8781 DIHED = 30.5243
- 1-4 NB = 6.9105 1-4 EEL = 153.5655 VDWAALS = 0.4346
- EELEC = -306.7820 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.491394 1.511185 -2.741594
- | RE_POSITION Moving by 2.164788 -0.256162 -2.314993
- | RE_POSITION Moving by -0.957303 -1.000065 0.005727
- | RE_POSITION Moving by -0.645215 1.598996 2.188313
- | RE_POSITION Moving by -1.058131 2.777506 2.084173
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 343.43 PRESS = 0.0
- Etot = -61.4664 EKtot = 32.7582 EPtot = -94.2246
- BOND = 4.5984 ANGLE = 15.0150 DIHED = 35.0566
- 1-4 NB = 7.1231 1-4 EEL = 155.9572 VDWAALS = 6.7488
- EELEC = -318.7237 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.026915 0.729344 -0.052048
- | RE_POSITION Moving by -0.580089 1.257471 -0.936863
- | RE_POSITION Moving by -0.638627 -0.608158 0.944472
- | RE_POSITION Moving by -0.484096 1.603756 2.758949
- | RE_POSITION Moving by 1.429419 -3.619432 1.767157
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 296.01 PRESS = 0.0
- Etot = -65.1558 EKtot = 28.2352 EPtot = -93.3911
- BOND = 5.0736 ANGLE = 19.1574 DIHED = 28.8614
- 1-4 NB = 8.1004 1-4 EEL = 151.3093 VDWAALS = -0.3361
- EELEC = -305.5572 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.081435 1.833292 -0.367297
- | RE_POSITION Moving by 0.793092 1.488024 -1.305645
- | RE_POSITION Moving by 3.363310 0.942274 0.603914
- | RE_POSITION Moving by 0.728256 2.894687 1.596170
- | RE_POSITION Moving by 0.971339 3.208811 0.319256
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 269.75 PRESS = 0.0
- Etot = -63.7188 EKtot = 25.7297 EPtot = -89.4485
- BOND = 6.2419 ANGLE = 25.3666 DIHED = 28.0578
- 1-4 NB = 5.8775 1-4 EEL = 148.5945 VDWAALS = 2.9632
- EELEC = -306.5500 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.461261 -0.695970 0.110728
- | RE_POSITION Moving by -1.292669 -1.048176 0.011342
- | RE_POSITION Moving by -1.745457 2.468220 -0.577646
- | RE_POSITION Moving by 0.169710 -1.408907 1.303323
- | RE_POSITION Moving by -0.275237 -0.617921 -0.103483
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 241.34 PRESS = 0.0
- Etot = -66.4277 EKtot = 23.0199 EPtot = -89.4476
- BOND = 4.2408 ANGLE = 20.1747 DIHED = 33.1930
- 1-4 NB = 6.5087 1-4 EEL = 149.7899 VDWAALS = -1.1378
- EELEC = -302.2168 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.926634 2.106548 -0.342300
- | RE_POSITION Moving by 0.751329 -0.040429 2.675657
- | RE_POSITION Moving by 1.227780 1.397938 4.432744
- | RE_POSITION Moving by 1.312133 -2.200269 1.777446
- | RE_POSITION Moving by -0.374178 -1.867210 1.363669
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 318.36 PRESS = 0.0
- Etot = -57.2835 EKtot = 30.3669 EPtot = -87.6505
- BOND = 6.1216 ANGLE = 15.2612 DIHED = 33.4288
- 1-4 NB = 7.8972 1-4 EEL = 147.9235 VDWAALS = -2.7435
- EELEC = -295.5392 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.133975 -0.154192 1.766527
- | RE_POSITION Moving by -0.032900 0.366365 -0.439754
- | RE_POSITION Moving by 0.558466 -2.457301 2.122156
- | RE_POSITION Moving by -1.094338 2.600089 1.513498
- | RE_POSITION Moving by 0.997595 -0.988120 -1.859334
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 337.88 PRESS = 0.0
- Etot = -59.0365 EKtot = 32.2286 EPtot = -91.2651
- BOND = 6.8395 ANGLE = 18.5029 DIHED = 26.3549
- 1-4 NB = 7.4625 1-4 EEL = 151.4046 VDWAALS = -3.4457
- EELEC = -298.3837 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.900212 -2.732089 -1.418583
- | RE_POSITION Moving by -0.956337 -1.403095 -0.339993
- | RE_POSITION Moving by 0.951342 -0.519607 -1.323324
- | RE_POSITION Moving by -1.798070 -0.041458 0.322070
- | RE_POSITION Moving by -2.281651 -0.509916 1.825819
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 313.12 PRESS = 0.0
- Etot = -59.6535 EKtot = 29.8667 EPtot = -89.5202
- BOND = 8.0211 ANGLE = 21.6971 DIHED = 28.7553
- 1-4 NB = 6.2761 1-4 EEL = 139.7916 VDWAALS = 3.1282
- EELEC = -297.1895 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.125814 1.095031 1.003285
- | RE_POSITION Moving by -1.335040 3.342984 -0.377890
- | RE_POSITION Moving by 0.725911 2.142429 -0.750162
- | RE_POSITION Moving by 0.046589 -0.097310 0.553368
- | RE_POSITION Moving by -1.555140 -1.455165 1.446855
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 342.76 PRESS = 0.0
- Etot = -59.8694 EKtot = 32.6942 EPtot = -92.5636
- BOND = 3.9279 ANGLE = 15.0169 DIHED = 31.3055
- 1-4 NB = 7.4732 1-4 EEL = 146.3676 VDWAALS = -0.6128
- EELEC = -296.0419 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.185754 -0.136653 1.417406
- | RE_POSITION Moving by 1.445346 0.411863 2.155704
- | RE_POSITION Moving by 0.552677 0.245501 0.970967
- | RE_POSITION Moving by -0.599096 0.644309 1.202727
- | RE_POSITION Moving by -1.166929 0.683603 -0.455351
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 293.78 PRESS = 0.0
- Etot = -51.5953 EKtot = 28.0227 EPtot = -79.6180
- BOND = 6.5640 ANGLE = 24.8173 DIHED = 38.9166
- 1-4 NB = 7.0839 1-4 EEL = 144.5612 VDWAALS = 1.0226
- EELEC = -302.5835 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.897284 -0.309207 1.604468
- | RE_POSITION Moving by 0.390919 -1.723641 0.831814
- | RE_POSITION Moving by 1.060523 0.270622 1.059427
- | RE_POSITION Moving by 3.641133 -0.778150 -2.047811
- | RE_POSITION Moving by 0.382475 3.239765 0.271896
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 335.94 PRESS = 0.0
- Etot = -55.0216 EKtot = 32.0440 EPtot = -87.0656
- BOND = 4.1599 ANGLE = 21.5753 DIHED = 34.6068
- 1-4 NB = 7.6130 1-4 EEL = 150.2125 VDWAALS = -1.7462
- EELEC = -303.4870 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.240918 -0.470662 -0.229688
- | RE_POSITION Moving by -0.662417 1.423121 -0.188818
- | RE_POSITION Moving by 0.980107 -1.913626 0.952711
- | RE_POSITION Moving by -0.063521 -1.209246 0.681474
- | RE_POSITION Moving by 0.956254 -1.101170 -0.632324
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 257.16 PRESS = 0.0
- Etot = -66.2980 EKtot = 24.5295 EPtot = -90.8275
- BOND = 7.5490 ANGLE = 16.2954 DIHED = 26.2002
- 1-4 NB = 6.3931 1-4 EEL = 147.0389 VDWAALS = 1.1330
- EELEC = -295.4371 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.410797 -1.393515 -2.278393
- | RE_POSITION Moving by 0.583051 0.199911 -0.275573
- | RE_POSITION Moving by -0.203249 -1.485182 0.883589
- | RE_POSITION Moving by 2.108622 0.485804 0.283654
- | RE_POSITION Moving by -1.091522 0.844563 0.276160
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 293.95 PRESS = 0.0
- Etot = -66.9459 EKtot = 28.0387 EPtot = -94.9845
- BOND = 7.3901 ANGLE = 15.5129 DIHED = 29.0085
- 1-4 NB = 6.1296 1-4 EEL = 147.5680 VDWAALS = 1.2704
- EELEC = -301.8641 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.584780 -0.583034 -2.211877
- | RE_POSITION Moving by 2.766948 0.074150 1.872846
- | RE_POSITION Moving by 5.135496 -0.130222 4.957366
- | RE_POSITION Moving by 3.763773 0.234918 2.911367
- | RE_POSITION Moving by 0.813074 -1.710140 1.105919
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 346.74 PRESS = 0.0
- Etot = -55.1019 EKtot = 33.0738 EPtot = -88.1758
- BOND = 5.2534 ANGLE = 21.3865 DIHED = 27.5499
- 1-4 NB = 8.8775 1-4 EEL = 153.4262 VDWAALS = 0.9592
- EELEC = -305.6284 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.123595 0.922157 1.343548
- | RE_POSITION Moving by -0.468642 0.082046 0.123384
- | RE_POSITION Moving by -1.397222 -0.208762 -1.268384
- | RE_POSITION Moving by 1.291065 0.831945 -0.629111
- | RE_POSITION Moving by -1.699615 2.616105 -1.141418
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 260.31 PRESS = 0.0
- Etot = -60.7245 EKtot = 24.8301 EPtot = -85.5546
- BOND = 5.6537 ANGLE = 23.9953 DIHED = 29.3235
- 1-4 NB = 9.8334 1-4 EEL = 148.3699 VDWAALS = 3.1799
- EELEC = -305.9102 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.005462 -0.375863 0.375863
- | RE_POSITION Moving by -0.546470 -0.224478 1.052181
- | RE_POSITION Moving by 1.521595 1.876344 0.835886
- | RE_POSITION Moving by -2.156007 0.480561 -1.265148
- | RE_POSITION Moving by -0.275017 -1.194832 -0.667672
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 288.60 PRESS = 0.0
- Etot = -66.1236 EKtot = 27.5281 EPtot = -93.6517
- BOND = 2.7259 ANGLE = 18.9355 DIHED = 29.2456
- 1-4 NB = 6.5273 1-4 EEL = 148.8720 VDWAALS = -0.3010
- EELEC = -299.6570 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.455184 -2.355806 -1.162736
- | RE_POSITION Moving by -2.213271 -0.996689 -0.590180
- | RE_POSITION Moving by 0.139420 2.936343 1.742637
- | RE_POSITION Moving by 0.254446 0.170682 2.252340
- | RE_POSITION Moving by -0.293779 -2.689155 0.744999
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 224.62 PRESS = 0.0
- Etot = -70.4504 EKtot = 21.4254 EPtot = -91.8758
- BOND = 7.4970 ANGLE = 15.8828 DIHED = 31.7256
- 1-4 NB = 5.9496 1-4 EEL = 151.2986 VDWAALS = 3.2104
- EELEC = -307.4398 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.869954 1.047472 1.220716
- | RE_POSITION Moving by -3.077669 2.392481 -0.145691
- | RE_POSITION Moving by -1.001714 0.428262 0.340484
- | RE_POSITION Moving by 1.310800 -1.528658 1.419620
- | RE_POSITION Moving by 1.024475 -0.198471 0.746151
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 302.03 PRESS = 0.0
- Etot = -60.5909 EKtot = 28.8090 EPtot = -89.3999
- BOND = 7.1853 ANGLE = 20.7766 DIHED = 30.5308
- 1-4 NB = 6.5198 1-4 EEL = 141.4728 VDWAALS = 0.9150
- EELEC = -296.8003 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.305866 -1.976598 -0.603153
- | RE_POSITION Moving by -0.239717 -1.195006 -0.975423
- | RE_POSITION Moving by 1.741258 -1.710908 1.749715
- | RE_POSITION Moving by 0.468967 -3.961125 2.579553
- | RE_POSITION Moving by 0.211389 -0.384058 2.225082
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 319.23 PRESS = 0.0
- Etot = -65.7437 EKtot = 30.4501 EPtot = -96.1938
- BOND = 7.0569 ANGLE = 16.8639 DIHED = 26.0228
- 1-4 NB = 6.5172 1-4 EEL = 149.2566 VDWAALS = -2.2201
- EELEC = -299.6911 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.051794 -1.500169 -2.125113
- | RE_POSITION Moving by -0.666755 -2.290961 -1.412631
- | RE_POSITION Moving by 1.341674 -1.750861 -2.689310
- | RE_POSITION Moving by 2.862948 -0.203979 1.792887
- | RE_POSITION Moving by -1.911041 -0.958304 -1.651554
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 315.30 PRESS = 0.0
- Etot = -55.2039 EKtot = 30.0746 EPtot = -85.2786
- BOND = 8.9729 ANGLE = 17.0845 DIHED = 32.9405
- 1-4 NB = 7.6929 1-4 EEL = 157.7750 VDWAALS = -2.1804
- EELEC = -307.5639 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.434814 1.887892 -0.216363
- | RE_POSITION Moving by -0.347471 -0.299669 0.861003
- | RE_POSITION Moving by 1.755498 -2.015349 2.047926
- | RE_POSITION Moving by -0.933514 -0.360839 2.308850
- | RE_POSITION Moving by -1.213999 0.074168 1.564839
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 300.32 PRESS = 0.0
- Etot = -57.7959 EKtot = 28.6463 EPtot = -86.4422
- BOND = 7.5193 ANGLE = 23.0414 DIHED = 29.5788
- 1-4 NB = 7.6652 1-4 EEL = 154.5807 VDWAALS = 0.3647
- EELEC = -309.1923 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.494395 0.716067 -3.703986
- | RE_POSITION Moving by 3.130789 0.450506 -2.489357
- | RE_POSITION Moving by 0.253255 0.861487 -2.992852
- | RE_POSITION Moving by -0.192466 -0.037083 -1.846274
- | RE_POSITION Moving by -0.040559 -0.551198 -1.975751
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 393.53 PRESS = 0.0
- Etot = -49.3894 EKtot = 37.5373 EPtot = -86.9266
- BOND = 6.6698 ANGLE = 22.1489 DIHED = 30.1194
- 1-4 NB = 7.6277 1-4 EEL = 148.4761 VDWAALS = 6.8229
- EELEC = -308.7914 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.829980 -2.394348 -2.538859
- | RE_POSITION Moving by 1.735282 -0.753711 -2.952801
- | RE_POSITION Moving by 2.439729 -0.169490 -1.969722
- | RE_POSITION Moving by 0.384410 -0.640629 -0.810154
- | RE_POSITION Moving by -2.111957 1.967561 -1.939582
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 403.43 PRESS = 0.0
- Etot = -54.1543 EKtot = 38.4811 EPtot = -92.6354
- BOND = 3.8522 ANGLE = 17.0695 DIHED = 28.6292
- 1-4 NB = 6.3140 1-4 EEL = 152.0031 VDWAALS = 4.4768
- EELEC = -304.9803 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.144461 2.672170 -0.833456
- | RE_POSITION Moving by -0.800821 0.734771 0.905647
- | RE_POSITION Moving by 1.938829 -0.781967 -2.503154
- | RE_POSITION Moving by -0.645615 -1.731744 -1.246458
- | RE_POSITION Moving by -0.013411 0.620207 0.130710
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 367.78 PRESS = 0.0
- Etot = -49.5546 EKtot = 35.0803 EPtot = -84.6349
- BOND = 8.4585 ANGLE = 18.9652 DIHED = 26.3044
- 1-4 NB = 8.0976 1-4 EEL = 152.6136 VDWAALS = -0.3167
- EELEC = -298.7575 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.125882 0.069490 -0.015563
- | RE_POSITION Moving by -1.219381 -1.087062 2.768654
- | RE_POSITION Moving by -0.979666 0.415558 -1.774817
- | RE_POSITION Moving by -0.791956 -0.456022 -2.372217
- | RE_POSITION Moving by 0.249721 -2.287260 -0.478606
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 355.38 PRESS = 0.0
- Etot = -52.0756 EKtot = 33.8982 EPtot = -85.9738
- BOND = 6.8841 ANGLE = 17.0301 DIHED = 32.7025
- 1-4 NB = 7.7613 1-4 EEL = 146.0865 VDWAALS = 1.0467
- EELEC = -297.4850 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.318589 -0.376488 0.144854
- | RE_POSITION Moving by 1.146320 1.251001 -0.521610
- | RE_POSITION Moving by -1.713159 -0.943162 2.803143
- | RE_POSITION Moving by 2.499749 -3.483361 0.697022
- | RE_POSITION Moving by 2.763427 0.330428 -3.822409
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 294.59 PRESS = 0.0
- Etot = -62.6721 EKtot = 28.0998 EPtot = -90.7720
- BOND = 9.6708 ANGLE = 16.3008 DIHED = 31.1770
- 1-4 NB = 6.5058 1-4 EEL = 149.5692 VDWAALS = 0.1881
- EELEC = -304.1837 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.537776 0.969947 -1.248929
- | RE_POSITION Moving by 1.042359 0.197441 -0.249839
- | RE_POSITION Moving by -0.497697 1.109830 -0.809818
- | RE_POSITION Moving by 1.492326 -0.559011 0.019632
- | RE_POSITION Moving by 0.703220 -0.275763 1.288706
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 295.10 PRESS = 0.0
- Etot = -55.5293 EKtot = 28.1484 EPtot = -83.6777
- BOND = 5.5442 ANGLE = 23.5611 DIHED = 30.7467
- 1-4 NB = 5.1503 1-4 EEL = 146.9265 VDWAALS = -1.3586
- EELEC = -294.2478 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.382878 -3.816053 1.078640
- | RE_POSITION Moving by 3.822574 -2.137912 0.493008
- | RE_POSITION Moving by -1.676764 0.246134 0.735680
- | RE_POSITION Moving by 1.023262 0.126481 -0.251948
- | RE_POSITION Moving by -0.094300 1.633906 1.081777
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 224.30 PRESS = 0.0
- Etot = -68.4249 EKtot = 21.3946 EPtot = -89.8195
- BOND = 5.0376 ANGLE = 24.6203 DIHED = 32.3122
- 1-4 NB = 6.6368 1-4 EEL = 150.2408 VDWAALS = 0.7643
- EELEC = -309.4315 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.581933 0.875834 -1.385434
- | RE_POSITION Moving by 3.039195 1.753253 -1.434125
- | RE_POSITION Moving by 4.267975 -2.976192 -1.105964
- | RE_POSITION Moving by 1.457914 -0.520058 -0.233291
- | RE_POSITION Moving by -0.324241 0.210404 2.639288
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 341.89 PRESS = 0.0
- Etot = -54.6578 EKtot = 32.6112 EPtot = -87.2691
- BOND = 4.7038 ANGLE = 20.5364 DIHED = 31.2749
- 1-4 NB = 7.5181 1-4 EEL = 143.7646 VDWAALS = 9.5678
- EELEC = -304.6346 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.983277 1.120682 0.694394
- | RE_POSITION Moving by -3.855129 -0.527279 -2.177658
- | RE_POSITION Moving by -0.613647 -2.567379 1.315316
- | RE_POSITION Moving by 0.427213 -0.410076 0.774955
- | RE_POSITION Moving by -0.446366 -2.286268 -1.363889
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 376.66 PRESS = 0.0
- Etot = -50.8798 EKtot = 35.9276 EPtot = -86.8074
- BOND = 6.1860 ANGLE = 20.7935 DIHED = 29.2689
- 1-4 NB = 8.6908 1-4 EEL = 151.6229 VDWAALS = 1.3557
- EELEC = -304.7251 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.560281 -0.910728 2.859623
- | RE_POSITION Moving by -1.040103 -1.177756 0.436285
- | RE_POSITION Moving by -0.852497 0.926335 -2.769451
- | RE_POSITION Moving by -0.649722 0.804505 0.228973
- | RE_POSITION Moving by -0.419315 -0.737906 0.246438
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 393.82 PRESS = 0.0
- Etot = -47.2787 EKtot = 37.5649 EPtot = -84.8436
- BOND = 6.7892 ANGLE = 19.4781 DIHED = 29.6631
- 1-4 NB = 7.7866 1-4 EEL = 142.8482 VDWAALS = 7.4249
- EELEC = -298.8338 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.674176 -3.334426 -1.365187
- | RE_POSITION Moving by 0.303807 -1.379809 0.053034
- | RE_POSITION Moving by 1.187206 0.336020 0.185216
- | RE_POSITION Moving by -0.710735 -1.621415 -0.062255
- | RE_POSITION Moving by -1.616225 -1.691077 -3.021810
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 276.71 PRESS = 0.0
- Etot = -56.8780 EKtot = 26.3944 EPtot = -83.2724
- BOND = 11.1294 ANGLE = 21.3029 DIHED = 32.2099
- 1-4 NB = 6.0657 1-4 EEL = 145.9049 VDWAALS = 0.1729
- EELEC = -300.0580 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.174325 1.994018 -2.600168
- | RE_POSITION Moving by -1.826488 -0.878071 -0.682300
- | RE_POSITION Moving by -1.938448 1.405539 -0.350885
- | RE_POSITION Moving by -1.301502 0.298149 -0.770451
- | RE_POSITION Moving by -1.601202 1.696109 -3.868298
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 300.01 PRESS = 0.0
- Etot = -59.6607 EKtot = 28.6164 EPtot = -88.2771
- BOND = 7.1504 ANGLE = 21.9716 DIHED = 30.3434
- 1-4 NB = 5.7326 1-4 EEL = 146.4720 VDWAALS = 1.3489
- EELEC = -301.2960 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.995116 0.422800 -1.352358
- | RE_POSITION Moving by 1.105680 0.458670 2.426517
- | RE_POSITION Moving by -0.111681 -1.169390 0.507218
- | RE_POSITION Moving by 0.992688 -0.295961 0.108506
- | RE_POSITION Moving by 0.363408 1.796335 0.336313
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 283.75 PRESS = 0.0
- Etot = -68.2579 EKtot = 27.0656 EPtot = -95.3235
- BOND = 6.4134 ANGLE = 12.9413 DIHED = 30.6669
- 1-4 NB = 6.6033 1-4 EEL = 145.9719 VDWAALS = -1.4511
- EELEC = -296.4690 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.829265 -0.397203 -0.310422
- | RE_POSITION Moving by 2.059814 1.617106 2.356040
- | RE_POSITION Moving by 1.196215 2.588641 1.949401
- | RE_POSITION Moving by 3.517945 1.543059 1.422164
- | RE_POSITION Moving by -1.131275 0.092898 -0.848598
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 313.79 PRESS = 0.0
- Etot = -56.1942 EKtot = 29.9314 EPtot = -86.1255
- BOND = 6.5197 ANGLE = 18.7052 DIHED = 29.2989
- 1-4 NB = 7.1146 1-4 EEL = 147.3873 VDWAALS = 0.8483
- EELEC = -295.9996 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.534963 -1.304922 -1.200062
- | RE_POSITION Moving by -2.741464 -1.071407 -1.471783
- | RE_POSITION Moving by -1.562746 -3.169113 -0.511526
- | RE_POSITION Moving by 0.430666 1.717193 -0.022906
- | RE_POSITION Moving by 0.358636 0.268579 -0.668436
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 285.98 PRESS = 0.0
- Etot = -67.7977 EKtot = 27.2783 EPtot = -95.0759
- BOND = 3.3335 ANGLE = 17.1392 DIHED = 29.1785
- 1-4 NB = 7.8368 1-4 EEL = 155.4293 VDWAALS = 5.2390
- EELEC = -313.2323 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.667380 -1.734001 -1.694378
- | RE_POSITION Moving by -2.895778 -0.819516 2.250387
- | RE_POSITION Moving by -2.137010 0.395920 -1.477218
- | RE_POSITION Moving by 2.024884 -0.457350 -1.719011
- | RE_POSITION Moving by 1.360025 0.173114 -1.005422
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 323.77 PRESS = 0.0
- Etot = -54.4844 EKtot = 30.8831 EPtot = -85.3675
- BOND = 3.1949 ANGLE = 25.7835 DIHED = 28.0689
- 1-4 NB = 7.1748 1-4 EEL = 155.0589 VDWAALS = 0.9940
- EELEC = -305.6424 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.556505 0.617960 -0.172437
- | RE_POSITION Moving by 0.396121 1.344086 -0.363061
- | RE_POSITION Moving by -0.039326 1.059973 -0.314619
- | RE_POSITION Moving by 1.337217 -2.106790 1.615714
- | RE_POSITION Moving by 0.852742 1.802640 -1.116728
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 330.31 PRESS = 0.0
- Etot = -54.5414 EKtot = 31.5062 EPtot = -86.0476
- BOND = 7.3282 ANGLE = 22.3029 DIHED = 30.4835
- 1-4 NB = 6.9139 1-4 EEL = 155.9644 VDWAALS = 6.1073
- EELEC = -315.1479 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.369404 1.963292 0.745597
- | RE_POSITION Moving by 0.211054 1.414099 1.832213
- | RE_POSITION Moving by -1.181852 0.119468 -1.212310
- | RE_POSITION Moving by -1.861705 0.767489 -1.665828
- | RE_POSITION Moving by -0.120580 0.594154 -1.356249
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 329.57 PRESS = 0.0
- Etot = -53.8014 EKtot = 31.4361 EPtot = -85.2375
- BOND = 5.2080 ANGLE = 22.8091 DIHED = 31.0485
- 1-4 NB = 6.1935 1-4 EEL = 154.0886 VDWAALS = 7.3896
- EELEC = -311.9749 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.587868 -0.253475 -0.768892
- | RE_POSITION Moving by -0.333775 -0.679258 -0.493327
- | RE_POSITION Moving by 1.364137 -0.131603 -0.544595
- | RE_POSITION Moving by 0.947027 -0.240058 2.265929
- | RE_POSITION Moving by 0.182580 4.046342 1.510473
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 383.59 PRESS = 0.0
- Etot = -53.6459 EKtot = 36.5888 EPtot = -90.2347
- BOND = 7.7014 ANGLE = 18.7170 DIHED = 29.6778
- 1-4 NB = 6.5082 1-4 EEL = 148.4651 VDWAALS = 0.0945
- EELEC = -301.3986 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.075247 4.611047 0.074804
- | RE_POSITION Moving by 1.185793 2.730462 0.817284
- | RE_POSITION Moving by -0.637387 -1.599570 -0.268923
- | RE_POSITION Moving by -0.849693 1.125640 0.204007
- | RE_POSITION Moving by 1.653754 2.532009 0.603085
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 382.22 PRESS = 0.0
- Etot = -53.4510 EKtot = 36.4580 EPtot = -89.9090
- BOND = 6.9176 ANGLE = 15.0040 DIHED = 33.8363
- 1-4 NB = 5.9023 1-4 EEL = 147.8933 VDWAALS = 1.4520
- EELEC = -300.9145 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.158567 -0.007260 -0.721726
- | RE_POSITION Moving by 1.202297 1.334965 -2.000361
- | RE_POSITION Moving by -0.011863 -0.684722 -3.643488
- | RE_POSITION Moving by -1.213717 -1.653503 0.358648
- | RE_POSITION Moving by -1.399202 -2.949917 -1.071797
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 293.30 PRESS = 0.0
- Etot = -56.1591 EKtot = 27.9767 EPtot = -84.1358
- BOND = 6.5279 ANGLE = 20.8758 DIHED = 33.4462
- 1-4 NB = 7.4412 1-4 EEL = 152.5497 VDWAALS = 7.5300
- EELEC = -312.5065 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.030348 1.370387 0.113502
- | RE_POSITION Moving by -1.031287 -0.918324 0.500607
- | RE_POSITION Moving by -0.211491 -1.860274 0.342170
- | RE_POSITION Moving by -3.986865 -0.754377 -0.729274
- | RE_POSITION Moving by -1.794006 -1.918262 -2.921276
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 291.02 PRESS = 0.0
- Etot = -59.9284 EKtot = 27.7588 EPtot = -87.6872
- BOND = 6.0227 ANGLE = 23.8864 DIHED = 27.5962
- 1-4 NB = 6.7099 1-4 EEL = 153.9059 VDWAALS = 1.3963
- EELEC = -307.2047 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.744791 0.385879 0.158049
- | RE_POSITION Moving by 1.204387 1.181825 0.488593
- | RE_POSITION Moving by -0.624008 -0.332560 1.800488
- | RE_POSITION Moving by -0.180396 1.570160 0.724931
- | RE_POSITION Moving by -0.371509 -0.141778 -0.421877
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 277.31 PRESS = 0.0
- Etot = -64.7250 EKtot = 26.4516 EPtot = -91.1766
- BOND = 8.6262 ANGLE = 18.8790 DIHED = 29.2726
- 1-4 NB = 5.9366 1-4 EEL = 142.8263 VDWAALS = 3.7612
- EELEC = -300.4783 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.897174 0.686465 -1.047648
- | RE_POSITION Moving by -1.166853 1.495175 1.573635
- | RE_POSITION Moving by 1.152934 2.611465 -0.970684
- | RE_POSITION Moving by -0.900109 -0.799079 0.256720
- | RE_POSITION Moving by 0.585961 1.971264 -0.912869
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 307.03 PRESS = 0.0
- Etot = -57.1234 EKtot = 29.2857 EPtot = -86.4090
- BOND = 5.9632 ANGLE = 20.1095 DIHED = 30.8863
- 1-4 NB = 7.2018 1-4 EEL = 142.3851 VDWAALS = 3.7187
- EELEC = -296.6736 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.691236 0.949475 -0.501847
- | RE_POSITION Moving by 0.526666 -0.502455 -1.168818
- | RE_POSITION Moving by -1.401040 -2.736093 0.700810
- | RE_POSITION Moving by 1.411434 1.673876 1.301843
- | RE_POSITION Moving by 0.265473 2.007771 -0.248981
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 267.99 PRESS = 0.0
- Etot = -55.8265 EKtot = 25.5622 EPtot = -81.3887
- BOND = 6.5960 ANGLE = 24.9917 DIHED = 28.7101
- 1-4 NB = 8.0859 1-4 EEL = 150.8704 VDWAALS = 5.2099
- EELEC = -305.8528 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.355312 -0.677562 -2.470571
- | RE_POSITION Moving by 1.692189 -0.472789 -0.671165
- | RE_POSITION Moving by 2.596668 -0.407843 -1.843816
- | RE_POSITION Moving by 2.593320 2.813946 -2.672540
- | RE_POSITION Moving by -0.079861 -1.588438 -2.377434
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 316.47 PRESS = 0.0
- Etot = -58.7350 EKtot = 30.1865 EPtot = -88.9215
- BOND = 5.6792 ANGLE = 16.2015 DIHED = 30.6951
- 1-4 NB = 7.4537 1-4 EEL = 139.9467 VDWAALS = -0.5369
- EELEC = -288.3609 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.674969 1.061064 -1.054229
- | RE_POSITION Moving by 4.588944 0.364247 1.237611
- | RE_POSITION Moving by 1.945675 1.832580 2.148667
- | RE_POSITION Moving by -0.408807 0.858155 0.119076
- | RE_POSITION Moving by 0.838949 1.870722 1.512800
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 327.41 PRESS = 0.0
- Etot = -55.6501 EKtot = 31.2303 EPtot = -86.8804
- BOND = 5.1433 ANGLE = 19.3546 DIHED = 29.2984
- 1-4 NB = 6.4118 1-4 EEL = 150.1503 VDWAALS = -0.8435
- EELEC = -296.3953 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.338114 0.220053 -0.882336
- | RE_POSITION Moving by 0.432672 0.812450 2.905273
- | RE_POSITION Moving by 1.520320 2.437823 2.295725
- | RE_POSITION Moving by -0.553607 -0.383768 1.624092
- | RE_POSITION Moving by 0.839672 -0.383471 -1.186859
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 319.69 PRESS = 0.0
- Etot = -60.1286 EKtot = 30.4935 EPtot = -90.6221
- BOND = 4.2805 ANGLE = 17.1332 DIHED = 32.1046
- 1-4 NB = 7.1724 1-4 EEL = 150.4767 VDWAALS = 1.4287
- EELEC = -303.2181 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.945800 -0.968275 -0.948827
- | RE_POSITION Moving by 1.802114 -0.550041 1.578172
- | RE_POSITION Moving by -0.638946 0.908139 1.081310
- | RE_POSITION Moving by -0.660899 0.093714 0.955818
- | RE_POSITION Moving by -3.091073 -0.845281 -2.522879
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 316.39 PRESS = 0.0
- Etot = -52.7265 EKtot = 30.1791 EPtot = -82.9055
- BOND = 4.0176 ANGLE = 23.1462 DIHED = 31.0689
- 1-4 NB = 8.9619 1-4 EEL = 147.5492 VDWAALS = 5.5427
- EELEC = -303.1920 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.201649 -1.069147 -2.997401
- | RE_POSITION Moving by -1.715711 -2.675711 -0.176761
- | RE_POSITION Moving by 1.595840 -0.107927 0.392568
- | RE_POSITION Moving by 1.786825 -2.479299 -0.927879
- | RE_POSITION Moving by 1.078910 -1.283766 2.208032
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 373.54 PRESS = 0.0
- Etot = -47.7916 EKtot = 35.6299 EPtot = -83.4215
- BOND = 6.8745 ANGLE = 24.7167 DIHED = 29.8242
- 1-4 NB = 6.5447 1-4 EEL = 152.4944 VDWAALS = -0.4293
- EELEC = -303.4467 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.176770 -1.325315 0.738408
- | RE_POSITION Moving by -1.197524 -0.088456 0.978039
- | RE_POSITION Moving by -3.027490 0.109652 -1.297064
- | RE_POSITION Moving by -1.697852 1.186260 1.377032
- | RE_POSITION Moving by -0.943598 1.401424 1.120204
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 316.34 PRESS = 0.0
- Etot = -55.1139 EKtot = 30.1739 EPtot = -85.2879
- BOND = 4.1677 ANGLE = 26.6857 DIHED = 30.6731
- 1-4 NB = 7.1578 1-4 EEL = 153.9107 VDWAALS = 5.7809
- EELEC = -313.6638 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.383173 -0.027013 -1.204605
- | RE_POSITION Moving by 1.591555 1.886361 -2.325534
- | RE_POSITION Moving by 1.141845 -0.520966 0.773604
- | RE_POSITION Moving by -1.810045 0.370375 0.362868
- | RE_POSITION Moving by 1.502420 0.922997 -2.416416
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 311.16 PRESS = 0.0
- Etot = -55.8768 EKtot = 29.6802 EPtot = -85.5570
- BOND = 8.1929 ANGLE = 20.0036 DIHED = 29.6491
- 1-4 NB = 7.1659 1-4 EEL = 151.1850 VDWAALS = 3.0791
- EELEC = -304.8325 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.460572 0.886595 -1.343826
- | RE_POSITION Moving by 2.028735 -1.392070 -1.769775
- | RE_POSITION Moving by -1.518047 2.577573 0.291070
- | RE_POSITION Moving by -0.047232 1.501816 1.084503
- | RE_POSITION Moving by 1.861163 1.206236 0.883769
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 341.37 PRESS = 0.0
- Etot = -62.5559 EKtot = 32.5618 EPtot = -95.1177
- BOND = 5.0833 ANGLE = 15.1574 DIHED = 33.6468
- 1-4 NB = 6.2513 1-4 EEL = 144.9984 VDWAALS = 2.0060
- EELEC = -302.2607 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.427729 0.880516 -1.247516
- | RE_POSITION Moving by -0.975094 3.527402 -1.288595
- | RE_POSITION Moving by 0.678928 0.632687 0.710015
- | RE_POSITION Moving by -0.240074 -0.477429 -0.681957
- | RE_POSITION Moving by 0.954271 -0.671892 -0.940041
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 371.44 PRESS = 0.0
- Etot = -42.3216 EKtot = 35.4299 EPtot = -77.7515
- BOND = 7.1944 ANGLE = 27.6132 DIHED = 25.8232
- 1-4 NB = 8.1429 1-4 EEL = 155.0987 VDWAALS = -0.8332
- EELEC = -300.7906 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.107789 -2.395058 -1.077778
- | RE_POSITION Moving by 0.625517 1.826179 1.674438
- | RE_POSITION Moving by -0.867999 0.680464 -2.018822
- | RE_POSITION Moving by -1.170403 1.036216 1.728182
- | RE_POSITION Moving by 1.902166 0.965753 0.989381
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 336.95 PRESS = 0.0
- Etot = -62.6622 EKtot = 32.1403 EPtot = -94.8025
- BOND = 5.4112 ANGLE = 15.9081 DIHED = 28.0685
- 1-4 NB = 7.3443 1-4 EEL = 149.2792 VDWAALS = 0.4708
- EELEC = -301.2846 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.860110 0.374246 -1.247401
- | RE_POSITION Moving by 1.537756 1.613659 -2.031388
- | RE_POSITION Moving by 2.201751 -0.226187 -2.954452
- | RE_POSITION Moving by 0.193564 -1.099811 -1.068339
- | RE_POSITION Moving by -0.172770 0.217353 1.714396
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 268.97 PRESS = 0.0
- Etot = -63.5339 EKtot = 25.6561 EPtot = -89.1900
- BOND = 5.2030 ANGLE = 20.4225 DIHED = 28.4899
- 1-4 NB = 7.7678 1-4 EEL = 151.1510 VDWAALS = -1.5413
- EELEC = -300.6830 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.461951 1.648827 -2.493136
- | RE_POSITION Moving by -0.704697 1.557853 0.580292
- | RE_POSITION Moving by -1.539318 -0.565081 0.056738
- | RE_POSITION Moving by -2.038201 0.635909 -2.670102
- | RE_POSITION Moving by -0.116619 -0.991513 3.049359
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 327.08 PRESS = 0.0
- Etot = -55.9336 EKtot = 31.1984 EPtot = -87.1320
- BOND = 7.5331 ANGLE = 19.8937 DIHED = 26.8785
- 1-4 NB = 8.9007 1-4 EEL = 146.2262 VDWAALS = -2.4888
- EELEC = -294.0755 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.741547 -2.922887 -1.282422
- | RE_POSITION Moving by 0.865259 0.047271 -1.813151
- | RE_POSITION Moving by 1.178741 0.276566 -1.601297
- | RE_POSITION Moving by 1.161973 -1.430154 -0.177969
- | RE_POSITION Moving by 3.091112 1.114800 0.977831
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 327.88 PRESS = 0.0
- Etot = -56.9511 EKtot = 31.2745 EPtot = -88.2256
- BOND = 3.7901 ANGLE = 22.7361 DIHED = 31.5926
- 1-4 NB = 7.4868 1-4 EEL = 156.0199 VDWAALS = 0.4958
- EELEC = -310.3469 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.115883 0.275093 0.519909
- | RE_POSITION Moving by -1.108794 -1.231683 0.545302
- | RE_POSITION Moving by -0.708956 -0.680258 -0.417155
- | RE_POSITION Moving by -0.739847 -0.636902 1.139541
- | RE_POSITION Moving by 0.671076 -3.022789 1.869810
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 270.60 PRESS = 0.0
- Etot = -65.1489 EKtot = 25.8108 EPtot = -90.9597
- BOND = 3.9309 ANGLE = 16.1417 DIHED = 33.2803
- 1-4 NB = 6.4841 1-4 EEL = 145.8283 VDWAALS = 0.3652
- EELEC = -296.9903 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.413647 -1.342288 3.239920
- | RE_POSITION Moving by -0.611304 -2.100651 2.015457
- | RE_POSITION Moving by 1.262746 -1.051854 1.491307
- | RE_POSITION Moving by 0.893695 1.149027 1.423340
- | RE_POSITION Moving by -0.510697 3.591458 2.030500
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 244.65 PRESS = 0.0
- Etot = -62.4338 EKtot = 23.3356 EPtot = -85.7694
- BOND = 6.5899 ANGLE = 20.5740 DIHED = 29.6527
- 1-4 NB = 8.2689 1-4 EEL = 151.0492 VDWAALS = 0.8450
- EELEC = -302.7492 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.846569 3.041565 2.922582
- | RE_POSITION Moving by -0.499332 -0.459112 -0.128241
- | RE_POSITION Moving by -1.213062 -1.030636 1.794416
- | RE_POSITION Moving by -3.426685 -2.378744 2.873349
- | RE_POSITION Moving by -0.600027 -2.727420 2.785238
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 327.59 PRESS = 0.0
- Etot = -55.1379 EKtot = 31.2474 EPtot = -86.3853
- BOND = 4.3712 ANGLE = 22.8752 DIHED = 32.3029
- 1-4 NB = 8.7211 1-4 EEL = 145.8229 VDWAALS = -0.9674
- EELEC = -299.5112 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.336712 0.689361 0.118953
- | RE_POSITION Moving by -0.356040 2.930727 0.720776
- | RE_POSITION Moving by 1.477184 1.669547 1.524599
- | RE_POSITION Moving by 1.027992 1.062761 -0.212242
- | RE_POSITION Moving by -1.639441 -1.379563 0.892088
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 310.86 PRESS = 0.0
- Etot = -54.8654 EKtot = 29.6517 EPtot = -84.5171
- BOND = 7.7521 ANGLE = 23.5184 DIHED = 29.5596
- 1-4 NB = 7.0401 1-4 EEL = 156.5653 VDWAALS = -0.6276
- EELEC = -308.3250 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.387980 -2.347347 2.159451
- | RE_POSITION Moving by -2.290101 0.133057 0.038597
- | RE_POSITION Moving by -1.806205 -0.930153 2.374918
- | RE_POSITION Moving by -1.655478 -3.146569 0.343784
- | RE_POSITION Moving by -0.922593 -3.018012 1.178098
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 261.31 PRESS = 0.0
- Etot = -63.2099 EKtot = 24.9254 EPtot = -88.1352
- BOND = 4.4801 ANGLE = 21.1789 DIHED = 28.3375
- 1-4 NB = 7.5920 1-4 EEL = 153.3084 VDWAALS = -2.3631
- EELEC = -300.6691 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.992667 1.264716 -0.214821
- | RE_POSITION Moving by 1.225113 0.918086 -0.090499
- | RE_POSITION Moving by -2.407738 1.998130 -1.826914
- | RE_POSITION Moving by -0.989079 -1.387127 -0.686686
- | RE_POSITION Moving by 1.727841 -0.857238 -0.366652
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 292.02 PRESS = 0.0
- Etot = -57.7454 EKtot = 27.8540 EPtot = -85.5994
- BOND = 7.1026 ANGLE = 18.9085 DIHED = 31.7523
- 1-4 NB = 8.3337 1-4 EEL = 154.2993 VDWAALS = 0.8832
- EELEC = -306.8790 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.193758 -3.211065 0.455153
- | RE_POSITION Moving by -0.689851 -1.783746 0.338965
- | RE_POSITION Moving by -2.215572 0.823528 -1.323691
- | RE_POSITION Moving by -3.700365 -0.980408 -2.713556
- | RE_POSITION Moving by -0.887620 0.965589 0.135999
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 258.18 PRESS = 0.0
- Etot = -60.8776 EKtot = 24.6266 EPtot = -85.5043
- BOND = 4.8799 ANGLE = 24.2518 DIHED = 30.5140
- 1-4 NB = 7.9860 1-4 EEL = 142.8403 VDWAALS = 0.4710
- EELEC = -296.4473 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.225027 0.757905 -0.811516
- | RE_POSITION Moving by -1.982861 -2.323636 -1.616568
- | RE_POSITION Moving by 1.429473 -0.825843 1.120412
- | RE_POSITION Moving by 1.776370 -0.845266 -0.632203
- | RE_POSITION Moving by 0.272349 0.974910 0.882680
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 327.12 PRESS = 0.0
- Etot = -55.8276 EKtot = 31.2021 EPtot = -87.0297
- BOND = 8.1353 ANGLE = 16.0800 DIHED = 34.5717
- 1-4 NB = 10.0885 1-4 EEL = 149.1438 VDWAALS = 0.0170
- EELEC = -305.0660 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.117603 2.568403 -2.044320
- | RE_POSITION Moving by 0.712323 0.827893 -2.858880
- | RE_POSITION Moving by -0.965761 1.044497 0.454661
- | RE_POSITION Moving by -0.246256 -2.703270 3.126275
- | RE_POSITION Moving by 0.883763 -1.430954 3.495100
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 286.49 PRESS = 0.0
- Etot = -61.6274 EKtot = 27.3273 EPtot = -88.9547
- BOND = 7.6605 ANGLE = 18.2962 DIHED = 31.2576
- 1-4 NB = 6.2730 1-4 EEL = 151.5042 VDWAALS = 2.4598
- EELEC = -306.4060 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.485888 -0.609160 1.184749
- | RE_POSITION Moving by 0.034186 -2.455776 -0.085500
- | RE_POSITION Moving by 0.625164 -0.913934 -1.842821
- | RE_POSITION Moving by -1.323548 1.719356 -1.179199
- | RE_POSITION Moving by -0.530046 -1.515551 -1.783383
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 434.75 PRESS = 0.0
- Etot = -53.5704 EKtot = 41.4691 EPtot = -95.0395
- BOND = 5.4903 ANGLE = 17.5462 DIHED = 30.2835
- 1-4 NB = 6.4615 1-4 EEL = 149.8755 VDWAALS = -0.8162
- EELEC = -303.8802 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.687478 -1.673728 0.319888
- | RE_POSITION Moving by 1.298094 0.389445 2.628722
- | RE_POSITION Moving by -0.234378 0.445119 -0.068764
- | RE_POSITION Moving by -0.342093 2.961397 -0.006914
- | RE_POSITION Moving by -2.667793 2.257568 -2.438527
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 314.73 PRESS = 0.0
- Etot = -56.7606 EKtot = 30.0204 EPtot = -86.7810
- BOND = 4.8733 ANGLE = 25.0172 DIHED = 33.1972
- 1-4 NB = 7.6944 1-4 EEL = 153.2718 VDWAALS = 1.4827
- EELEC = -312.3175 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) = 302.57 PRESS = 0.0
- Etot = -58.5778 EKtot = 28.8604 EPtot = -87.4382
- BOND = 6.2298 ANGLE = 20.5982 DIHED = 30.5995
- 1-4 NB = 6.9562 1-4 EEL = 147.2892 VDWAALS = 1.3994
- EELEC = -300.5105 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) = 43.93 PRESS = 0.0
- Etot = 6.4086 EKtot = 4.1905 EPtot = 4.8551
- BOND = 2.1000 ANGLE = 3.6921 DIHED = 2.3870
- 1-4 NB = 1.2411 1-4 EEL = 4.4698 VDWAALS = 2.5252
- EELEC = 6.5477 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.58% of List )
- | Other 0.10 (99.42% of List )
- | List time 0.10 ( 0.14% of Nonbo)
- | Short_ene time 65.08 (98.52% of Direc)
- | Other 0.98 ( 1.48% of Direc)
- | Direct Ewald time 66.06 (93.90% of Ewald)
- | Force Adjust 0.14 ( 0.20% of Ewald)
- | Virial junk 0.13 ( 0.18% of Ewald)
- | Start synchronizatio 0.08 ( 0.11% of Ewald)
- | Other 3.94 ( 5.60% of Ewald)
- | Ewald time 70.35 (99.39% of Nonbo)
- | IPS excludes 0.05 ( 0.08% of Nonbo)
- | Other 0.28 ( 0.39% of Nonbo)
- | Nonbond force 70.78 (63.75% of Force)
- | Bond/Angle/Dihedral 39.71 (35.77% of Force)
- | Other 0.52 ( 0.47% of Force)
- | Force time 111.02 (80.55% of Runmd)
- | Shake time 2.21 ( 1.60% of Runmd)
- | Verlet update time 24.18 (17.54% of Runmd)
- | Other 0.42 ( 0.31% of Runmd)
- | Runmd Time 137.82 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 137.83 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 155
- | Highest istack allocated: 31
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 137.82 Per Step(ms) = 0.14
- | ns/day = 1253.77 seconds/ns = 68.91
- | -----------------------------------------------------
- | Job began at 05:39:10.122 on 09/22/2020
- | Setup done at 05:39:10.131 on 09/22/2020
- | Run done at 05:41:27.955 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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