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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 06:49:17
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/2-R3
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACARG-R3.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACARG-R3.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACARG-R3.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 = 33.679
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 06:49:14
- NATOM = 47 NTYPES = 8 NBONH = 25 MBONA = 21
- NTHETH = 54 MTHETA = 27 NPHIH = 102 MPHIA = 57
- NHPARM = 0 NPARM = 0 NNB = 239 NRES = 3
- NBONA = 21 NTHETA = 27 NPHIA = 57 NUMBND = 19
- NUMANG = 40 NPTRA = 28 NATYP = 14 NPHB = 0
- IFBOX = 0 NMXRS = 25 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506785
- | Hollerith 146
- | Integer 29005
- | Max Pairs 1081
- | nblistReal 564
- | nblist Int 1157711
- | Total 8604 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 = 0.99999999
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 116.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 116. NUM_NOSHAKE = 0 CORRECTED RNDFP = 116.
- | TOTAL # of degrees of freedom (RNDF) = 116.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 844
- | TOTAL SIZE OF NONBOND LIST = 844
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 361.67 PRESS = 0.0
- Etot = -152.6825 EKtot = 41.6852 EPtot = -194.3676
- BOND = 2.3420 ANGLE = 3.9818 DIHED = 11.6324
- 1-4 NB = 8.8367 1-4 EEL = -95.3805 VDWAALS = -3.9152
- EELEC = -121.8648 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.942714 -0.738385 1.259464
- | RE_POSITION Moving by -0.133359 1.536501 -0.601316
- | RE_POSITION Moving by 0.347347 2.871418 0.264048
- | RE_POSITION Moving by -0.098500 -0.992511 -0.589607
- | RE_POSITION Moving by 0.387023 -1.508226 -0.509748
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 314.34 PRESS = 0.0
- Etot = -180.5378 EKtot = 36.2305 EPtot = -216.7683
- BOND = 12.3525 ANGLE = 26.4298 DIHED = 23.8531
- 1-4 NB = 9.2421 1-4 EEL = -96.9321 VDWAALS = 0.0511
- EELEC = -191.7648 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.229832 0.332127 0.285696
- | RE_POSITION Moving by -0.545021 0.350840 0.300680
- | RE_POSITION Moving by -2.331227 -1.376621 -1.656973
- | RE_POSITION Moving by -1.516021 -1.152679 -1.056505
- | RE_POSITION Moving by 0.381874 -0.292024 0.434326
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 321.11 PRESS = 0.0
- Etot = -187.2600 EKtot = 37.0099 EPtot = -224.2699
- BOND = 6.1694 ANGLE = 30.2388 DIHED = 28.5709
- 1-4 NB = 6.1045 1-4 EEL = -99.1791 VDWAALS = -3.0022
- EELEC = -193.1722 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.071098 0.652953 -0.858946
- | RE_POSITION Moving by -0.475955 1.836296 -1.681731
- | RE_POSITION Moving by -1.653162 2.833114 1.589535
- | RE_POSITION Moving by 0.982652 2.599853 0.479586
- | RE_POSITION Moving by 1.040927 1.261922 -1.473100
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 264.86 PRESS = 0.0
- Etot = -200.7325 EKtot = 30.5271 EPtot = -231.2596
- BOND = 9.5369 ANGLE = 19.6009 DIHED = 25.2810
- 1-4 NB = 7.5016 1-4 EEL = -93.0608 VDWAALS = 4.2243
- EELEC = -204.3436 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.719923 -2.031972 0.356900
- | RE_POSITION Moving by 1.928810 0.693769 0.488515
- | RE_POSITION Moving by 2.313093 0.552766 1.590704
- | RE_POSITION Moving by -1.305502 1.218198 0.362624
- | RE_POSITION Moving by 1.100447 1.825858 0.608992
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 303.38 PRESS = 0.0
- Etot = -196.0499 EKtot = 34.9672 EPtot = -231.0171
- BOND = 5.2862 ANGLE = 19.4830 DIHED = 27.5072
- 1-4 NB = 9.1831 1-4 EEL = -93.6861 VDWAALS = 0.1919
- EELEC = -198.9824 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.989102 -1.451771 0.149244
- | RE_POSITION Moving by 0.857102 -0.402659 -0.791094
- | RE_POSITION Moving by 1.239500 0.138519 -1.394171
- | RE_POSITION Moving by 1.586364 1.621599 -1.827159
- | RE_POSITION Moving by 1.749471 -1.791777 1.602980
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 304.55 PRESS = 0.0
- Etot = -185.6009 EKtot = 35.1021 EPtot = -220.7030
- BOND = 13.5444 ANGLE = 23.9521 DIHED = 31.9640
- 1-4 NB = 7.3331 1-4 EEL = -106.7893 VDWAALS = -0.6588
- EELEC = -190.0485 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.029688 0.027632 -0.970366
- | RE_POSITION Moving by 0.311110 1.909319 2.871213
- | RE_POSITION Moving by -0.145753 0.252204 1.084294
- | RE_POSITION Moving by 0.833031 -2.114415 -0.316252
- | RE_POSITION Moving by -0.917644 -1.729434 -0.289790
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 307.89 PRESS = 0.0
- Etot = -192.6125 EKtot = 35.4867 EPtot = -228.0992
- BOND = 9.2825 ANGLE = 25.3627 DIHED = 29.0235
- 1-4 NB = 6.9498 1-4 EEL = -92.2646 VDWAALS = -0.0689
- EELEC = -206.3841 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.203390 0.498499 1.369864
- | RE_POSITION Moving by 0.642294 2.865789 -0.473439
- | RE_POSITION Moving by 0.922467 0.783339 1.242832
- | RE_POSITION Moving by 3.028480 -1.566196 -0.074190
- | RE_POSITION Moving by -0.867513 0.929891 2.100435
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 252.81 PRESS = 0.0
- Etot = -190.1723 EKtot = 29.1386 EPtot = -219.3109
- BOND = 11.2079 ANGLE = 25.5070 DIHED = 28.5077
- 1-4 NB = 6.7183 1-4 EEL = -104.8662 VDWAALS = -2.8339
- EELEC = -183.5517 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.256397 -0.653551 1.688567
- | RE_POSITION Moving by 0.300683 0.438963 0.119956
- | RE_POSITION Moving by -1.057559 -3.158526 -1.073791
- | RE_POSITION Moving by 2.057749 0.769460 1.522515
- | RE_POSITION Moving by 2.724932 2.378037 0.179064
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 278.46 PRESS = 0.0
- Etot = -190.2967 EKtot = 32.0939 EPtot = -222.3907
- BOND = 7.0207 ANGLE = 28.7574 DIHED = 29.9455
- 1-4 NB = 7.0087 1-4 EEL = -90.5525 VDWAALS = -2.4152
- EELEC = -202.1553 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.022509 0.473522 1.143450
- | RE_POSITION Moving by -2.870041 0.177932 -0.003616
- | RE_POSITION Moving by 0.755184 1.734702 2.829294
- | RE_POSITION Moving by 0.673072 0.696193 1.415875
- | RE_POSITION Moving by -0.003451 0.167528 -1.844211
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 255.47 PRESS = 0.0
- Etot = -189.7706 EKtot = 29.4451 EPtot = -219.2157
- BOND = 10.4696 ANGLE = 26.2812 DIHED = 27.1952
- 1-4 NB = 11.3123 1-4 EEL = -94.4008 VDWAALS = 0.2148
- EELEC = -200.2881 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.327371 -0.824348 0.283964
- | RE_POSITION Moving by 0.724135 -0.418031 1.390962
- | RE_POSITION Moving by 1.151319 1.028757 1.763403
- | RE_POSITION Moving by 0.391976 0.477338 -2.472943
- | RE_POSITION Moving by 0.114567 -3.692795 -0.961586
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 272.16 PRESS = 0.0
- Etot = -189.2740 EKtot = 31.3688 EPtot = -220.6428
- BOND = 9.4389 ANGLE = 26.8814 DIHED = 31.7465
- 1-4 NB = 8.9467 1-4 EEL = -104.4033 VDWAALS = 2.8449
- EELEC = -196.0978 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.135920 -1.409498 -2.764748
- | RE_POSITION Moving by 0.477176 0.263574 -3.015394
- | RE_POSITION Moving by -1.215851 0.386043 -2.127116
- | RE_POSITION Moving by -1.165734 -0.597511 -2.073244
- | RE_POSITION Moving by -1.832542 2.018807 -1.625002
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 231.24 PRESS = 0.0
- Etot = -202.8346 EKtot = 26.6515 EPtot = -229.4861
- BOND = 6.4515 ANGLE = 27.7520 DIHED = 22.6729
- 1-4 NB = 5.3388 1-4 EEL = -96.1558 VDWAALS = 0.6890
- EELEC = -196.2345 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.185445 0.358126 0.657000
- | RE_POSITION Moving by -1.353498 -0.005164 1.637997
- | RE_POSITION Moving by -1.032177 -1.515541 -1.988740
- | RE_POSITION Moving by 0.970231 -1.124514 1.125728
- | RE_POSITION Moving by 3.249843 1.268136 -0.908199
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 319.72 PRESS = 0.0
- Etot = -192.3919 EKtot = 36.8502 EPtot = -229.2421
- BOND = 10.8451 ANGLE = 23.7450 DIHED = 25.2143
- 1-4 NB = 7.5631 1-4 EEL = -88.9972 VDWAALS = 1.6672
- EELEC = -209.2797 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.656251 -0.202828 2.326084
- | RE_POSITION Moving by 0.090129 -0.869843 2.486712
- | RE_POSITION Moving by 0.039457 1.375603 0.597503
- | RE_POSITION Moving by -2.932998 -0.089454 1.217674
- | RE_POSITION Moving by -1.440709 0.870894 0.098135
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 292.87 PRESS = 0.0
- Etot = -195.8524 EKtot = 33.7554 EPtot = -229.6078
- BOND = 8.4521 ANGLE = 19.3386 DIHED = 31.0465
- 1-4 NB = 7.4054 1-4 EEL = -95.2617 VDWAALS = 1.5157
- EELEC = -202.1044 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.956056 -0.000991 -1.232754
- | RE_POSITION Moving by 0.378818 -0.082189 -0.905130
- | RE_POSITION Moving by 0.702214 -0.302336 -2.405605
- | RE_POSITION Moving by -1.565412 -0.238467 -0.799366
- | RE_POSITION Moving by -1.685948 1.178542 -1.020162
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 292.22 PRESS = 0.0
- Etot = -190.4602 EKtot = 33.6808 EPtot = -224.1409
- BOND = 9.3055 ANGLE = 26.8398 DIHED = 34.6274
- 1-4 NB = 6.0004 1-4 EEL = -103.7561 VDWAALS = -0.3296
- EELEC = -196.8282 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.793068 -1.333409 -0.133397
- | RE_POSITION Moving by -1.716947 -0.072950 1.423045
- | RE_POSITION Moving by -0.649063 0.003376 2.819970
- | RE_POSITION Moving by -0.804363 -0.397795 0.933793
- | RE_POSITION Moving by 0.953286 -0.164051 0.952466
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 290.68 PRESS = 0.0
- Etot = -194.7930 EKtot = 33.5024 EPtot = -228.2954
- BOND = 11.9362 ANGLE = 24.4163 DIHED = 28.4625
- 1-4 NB = 7.3830 1-4 EEL = -110.0871 VDWAALS = -1.3542
- EELEC = -189.0520 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.095079 1.251036 0.874115
- | RE_POSITION Moving by -0.751863 1.649145 -0.098021
- | RE_POSITION Moving by -0.676918 0.061992 -0.772761
- | RE_POSITION Moving by -1.453605 -1.869162 1.493503
- | RE_POSITION Moving by -2.731453 0.139881 0.007668
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 271.83 PRESS = 0.0
- Etot = -187.3255 EKtot = 31.3301 EPtot = -218.6556
- BOND = 19.1737 ANGLE = 28.1023 DIHED = 25.7504
- 1-4 NB = 5.9811 1-4 EEL = -95.4742 VDWAALS = 1.5453
- EELEC = -203.7342 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.441377 -2.188796 0.863635
- | RE_POSITION Moving by -2.749724 -1.122374 -1.444680
- | RE_POSITION Moving by -2.393746 -1.651710 -0.026443
- | RE_POSITION Moving by -0.330167 -1.070366 -2.321370
- | RE_POSITION Moving by 0.291291 -1.941212 -0.478131
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 317.75 PRESS = 0.0
- Etot = -185.5616 EKtot = 36.6230 EPtot = -222.1845
- BOND = 8.9303 ANGLE = 26.8886 DIHED = 28.4732
- 1-4 NB = 6.2652 1-4 EEL = -92.4491 VDWAALS = -2.4137
- EELEC = -197.8791 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.162909 0.089291 1.517310
- | RE_POSITION Moving by -0.000139 -0.313691 0.748168
- | RE_POSITION Moving by -0.686229 -0.302613 -1.035897
- | RE_POSITION Moving by -1.487573 0.433372 0.478921
- | RE_POSITION Moving by 1.353855 1.555773 1.797787
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 235.52 PRESS = 0.0
- Etot = -197.7562 EKtot = 27.1459 EPtot = -224.9021
- BOND = 7.8659 ANGLE = 26.6077 DIHED = 25.3583
- 1-4 NB = 6.8074 1-4 EEL = -89.5531 VDWAALS = -4.4058
- EELEC = -197.5825 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.422586 -1.126920 -0.876003
- | RE_POSITION Moving by -1.760943 0.451625 1.687071
- | RE_POSITION Moving by 1.315459 -1.189718 -1.240978
- | RE_POSITION Moving by -1.759276 -0.876450 -1.070930
- | RE_POSITION Moving by 0.181975 1.047194 1.177104
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 334.55 PRESS = 0.0
- Etot = -190.0821 EKtot = 38.5593 EPtot = -228.6414
- BOND = 8.1457 ANGLE = 25.7857 DIHED = 25.2537
- 1-4 NB = 7.9554 1-4 EEL = -92.0541 VDWAALS = -2.6237
- EELEC = -201.1041 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.772743 0.170923 -0.123597
- | RE_POSITION Moving by 0.968731 -1.660889 -0.051158
- | RE_POSITION Moving by -1.468726 1.040683 -1.094385
- | RE_POSITION Moving by 0.411533 1.321155 0.063216
- | RE_POSITION Moving by 0.622750 -2.760116 -2.034980
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 396.18 PRESS = 0.0
- Etot = -182.5760 EKtot = 45.6623 EPtot = -228.2383
- BOND = 10.7333 ANGLE = 21.2117 DIHED = 26.1688
- 1-4 NB = 6.7759 1-4 EEL = -96.4554 VDWAALS = 2.8566
- EELEC = -199.5290 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.009773 -1.348325 -0.106389
- | RE_POSITION Moving by -0.055735 -1.823487 -0.519596
- | RE_POSITION Moving by -0.534449 -0.546085 1.086205
- | RE_POSITION Moving by -0.571138 0.147106 2.752099
- | RE_POSITION Moving by -1.536696 0.118749 1.121268
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 286.49 PRESS = 0.0
- Etot = -193.2669 EKtot = 33.0196 EPtot = -226.2865
- BOND = 6.4346 ANGLE = 25.9980 DIHED = 27.2921
- 1-4 NB = 6.2347 1-4 EEL = -94.0548 VDWAALS = -1.5516
- EELEC = -196.6395 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.267324 2.205777 -0.080525
- | RE_POSITION Moving by -2.915088 1.182276 1.503642
- | RE_POSITION Moving by 0.143057 -2.093485 0.376237
- | RE_POSITION Moving by -1.232802 -1.266683 -0.096948
- | RE_POSITION Moving by -0.918512 2.012066 0.960602
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 404.47 PRESS = 0.0
- Etot = -178.3595 EKtot = 46.6177 EPtot = -224.9773
- BOND = 7.4657 ANGLE = 23.9066 DIHED = 31.6992
- 1-4 NB = 6.4620 1-4 EEL = -104.7049 VDWAALS = 1.5941
- EELEC = -191.3999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.459536 0.444909 -1.102087
- | RE_POSITION Moving by -0.434874 2.099019 3.760732
- | RE_POSITION Moving by 0.283742 1.272766 0.253908
- | RE_POSITION Moving by -0.423818 0.942830 -2.003669
- | RE_POSITION Moving by -1.427706 -1.722765 1.098238
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 272.71 PRESS = 0.0
- Etot = -191.1280 EKtot = 31.4318 EPtot = -222.5598
- BOND = 10.0056 ANGLE = 20.9803 DIHED = 29.9663
- 1-4 NB = 8.2916 1-4 EEL = -91.7330 VDWAALS = 1.1687
- EELEC = -201.2393 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.661269 -0.068364 -1.094970
- | RE_POSITION Moving by -1.459015 -2.099481 -1.101770
- | RE_POSITION Moving by -0.818206 1.266514 0.769534
- | RE_POSITION Moving by -1.925904 -0.392058 -1.137799
- | RE_POSITION Moving by -0.764457 0.581313 -2.117855
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 309.28 PRESS = 0.0
- Etot = -196.8891 EKtot = 35.6463 EPtot = -232.5354
- BOND = 4.0500 ANGLE = 20.6889 DIHED = 29.9419
- 1-4 NB = 8.3662 1-4 EEL = -88.6958 VDWAALS = 1.6898
- EELEC = -208.5765 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.036868 0.207291 -0.455169
- | RE_POSITION Moving by 1.026835 1.381313 -0.424902
- | RE_POSITION Moving by 2.118981 1.145203 -2.910141
- | RE_POSITION Moving by -0.265830 -0.480966 -1.578955
- | RE_POSITION Moving by 0.579420 -1.563245 -1.182148
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 261.51 PRESS = 0.0
- Etot = -200.0014 EKtot = 30.1403 EPtot = -230.1417
- BOND = 7.7541 ANGLE = 26.4234 DIHED = 27.9078
- 1-4 NB = 6.3747 1-4 EEL = -97.7578 VDWAALS = 4.6573
- EELEC = -205.5012 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.586470 -1.553036 0.380329
- | RE_POSITION Moving by -0.979107 -0.104020 -2.272458
- | RE_POSITION Moving by -0.514175 1.182453 1.810680
- | RE_POSITION Moving by -2.089810 -0.740485 0.884875
- | RE_POSITION Moving by -2.384014 -1.017978 -1.640457
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 332.84 PRESS = 0.0
- Etot = -186.0783 EKtot = 38.3623 EPtot = -224.4406
- BOND = 6.8713 ANGLE = 32.0207 DIHED = 37.0077
- 1-4 NB = 6.0472 1-4 EEL = -103.3434 VDWAALS = 2.5882
- EELEC = -205.6324 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.777482 -1.569421 0.293297
- | RE_POSITION Moving by 2.042101 -0.847978 -0.632743
- | RE_POSITION Moving by 1.911826 -0.947625 1.484494
- | RE_POSITION Moving by -1.444573 -2.218874 0.866202
- | RE_POSITION Moving by -0.339205 -2.298320 -1.130215
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 279.25 PRESS = 0.0
- Etot = -186.6679 EKtot = 32.1853 EPtot = -218.8532
- BOND = 18.2669 ANGLE = 32.8996 DIHED = 28.0448
- 1-4 NB = 4.9548 1-4 EEL = -108.5196 VDWAALS = -4.9969
- EELEC = -189.5029 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.973191 0.107323 0.050306
- | RE_POSITION Moving by 0.648028 -0.605858 0.037309
- | RE_POSITION Moving by 1.490819 1.518657 -1.947176
- | RE_POSITION Moving by 1.859112 0.685846 -1.829842
- | RE_POSITION Moving by -0.105494 -1.701491 -0.622153
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 273.53 PRESS = 0.0
- Etot = -190.0344 EKtot = 31.5261 EPtot = -221.5606
- BOND = 12.4290 ANGLE = 28.4742 DIHED = 30.4562
- 1-4 NB = 6.2248 1-4 EEL = -102.3519 VDWAALS = -2.6780
- EELEC = -194.1147 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.029037 -1.479141 -0.763896
- | RE_POSITION Moving by 0.453635 -1.062789 1.428315
- | RE_POSITION Moving by -1.882166 1.355662 0.698693
- | RE_POSITION Moving by -1.668477 3.181943 -1.822323
- | RE_POSITION Moving by -4.512394 -0.184130 -1.187794
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 363.39 PRESS = 0.0
- Etot = -181.3276 EKtot = 41.8829 EPtot = -223.2105
- BOND = 10.8645 ANGLE = 21.1597 DIHED = 28.3936
- 1-4 NB = 11.0713 1-4 EEL = -89.3536 VDWAALS = -1.2238
- EELEC = -204.1222 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.740535 -1.191008 -1.287306
- | RE_POSITION Moving by 1.785673 0.906247 2.071852
- | RE_POSITION Moving by 3.982452 -0.558136 2.184836
- | RE_POSITION Moving by 0.556058 1.353849 -0.674093
- | RE_POSITION Moving by -0.596853 -0.344882 0.831916
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 270.23 PRESS = 0.0
- Etot = -188.2044 EKtot = 31.1460 EPtot = -219.3505
- BOND = 15.7528 ANGLE = 26.9827 DIHED = 26.8134
- 1-4 NB = 7.5001 1-4 EEL = -89.6681 VDWAALS = -1.2252
- EELEC = -205.5063 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.088838 -1.946950 0.106048
- | RE_POSITION Moving by -0.044296 -1.688111 0.787342
- | RE_POSITION Moving by -0.331737 -1.118348 0.878547
- | RE_POSITION Moving by -1.971525 0.563782 1.596730
- | RE_POSITION Moving by -1.860612 1.748138 1.651759
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 296.21 PRESS = 0.0
- Etot = -196.8842 EKtot = 34.1398 EPtot = -231.0240
- BOND = 12.3722 ANGLE = 21.4288 DIHED = 29.5488
- 1-4 NB = 8.3325 1-4 EEL = -96.8999 VDWAALS = -0.0003
- EELEC = -205.8060 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.184220 0.184172 0.223858
- | RE_POSITION Moving by -0.041964 1.284162 -0.452732
- | RE_POSITION Moving by -0.877033 -2.236121 -0.069683
- | RE_POSITION Moving by 0.126680 -1.446016 0.948277
- | RE_POSITION Moving by 2.167316 -0.301203 0.871425
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 329.82 PRESS = 0.0
- Etot = -194.0328 EKtot = 38.0143 EPtot = -232.0471
- BOND = 6.7292 ANGLE = 26.1791 DIHED = 22.9477
- 1-4 NB = 7.2876 1-4 EEL = -94.7190 VDWAALS = 0.0790
- EELEC = -200.5508 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.062505 -1.264090 -0.254716
- | RE_POSITION Moving by -0.317151 -2.008144 -0.278179
- | RE_POSITION Moving by -1.334657 -1.509982 -0.041042
- | RE_POSITION Moving by 0.865713 -1.005245 0.676351
- | RE_POSITION Moving by 0.866167 -0.479768 0.111966
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 366.88 PRESS = 0.0
- Etot = -178.6087 EKtot = 42.2859 EPtot = -220.8945
- BOND = 4.3164 ANGLE = 36.4468 DIHED = 30.5475
- 1-4 NB = 8.6699 1-4 EEL = -92.3918 VDWAALS = -2.2143
- EELEC = -206.2691 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.241737 -0.228795 -1.812562
- | RE_POSITION Moving by -0.609813 -0.073082 0.615986
- | RE_POSITION Moving by 0.103803 -0.223240 1.316449
- | RE_POSITION Moving by 0.855318 0.023122 -0.528767
- | RE_POSITION Moving by 1.117474 -3.485992 -1.380294
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 327.11 PRESS = 0.0
- Etot = -191.8724 EKtot = 37.7019 EPtot = -229.5743
- BOND = 7.5127 ANGLE = 23.9526 DIHED = 31.5259
- 1-4 NB = 6.0997 1-4 EEL = -102.3416 VDWAALS = -3.8543
- EELEC = -192.4693 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.393049 -1.990953 -0.291153
- | RE_POSITION Moving by -1.686101 1.136034 -1.238398
- | RE_POSITION Moving by 0.562802 0.653657 0.149542
- | RE_POSITION Moving by 0.402673 -0.421786 1.454401
- | RE_POSITION Moving by 0.769796 -0.786100 -0.451431
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 294.84 PRESS = 0.0
- Etot = -186.1870 EKtot = 33.9823 EPtot = -220.1692
- BOND = 13.7817 ANGLE = 23.6768 DIHED = 29.4578
- 1-4 NB = 8.0405 1-4 EEL = -104.2929 VDWAALS = 2.1252
- EELEC = -192.9584 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.375098 1.232342 1.142274
- | RE_POSITION Moving by 0.814776 0.817969 1.526543
- | RE_POSITION Moving by 1.130136 1.974549 0.795921
- | RE_POSITION Moving by 2.173575 -1.909000 2.007591
- | RE_POSITION Moving by 0.543637 -0.447235 -1.866915
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 285.85 PRESS = 0.0
- Etot = -193.3480 EKtot = 32.9463 EPtot = -226.2943
- BOND = 11.2465 ANGLE = 24.4155 DIHED = 28.1173
- 1-4 NB = 7.2021 1-4 EEL = -110.2240 VDWAALS = 1.0895
- EELEC = -188.1411 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.565155 2.250299 -0.479522
- | RE_POSITION Moving by -0.624836 -0.172860 -2.076745
- | RE_POSITION Moving by -0.053869 -0.123364 -2.427575
- | RE_POSITION Moving by 1.690455 -2.234201 -1.023300
- | RE_POSITION Moving by -2.114434 0.890948 0.132922
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 282.52 PRESS = 0.0
- Etot = -196.3689 EKtot = 32.5621 EPtot = -228.9310
- BOND = 7.1156 ANGLE = 20.7507 DIHED = 21.6316
- 1-4 NB = 11.6344 1-4 EEL = -88.1644 VDWAALS = -5.7042
- EELEC = -196.1946 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.635724 -0.718647 -1.784854
- | RE_POSITION Moving by 0.340652 -0.819347 -0.729942
- | RE_POSITION Moving by -0.018678 -1.611694 1.407860
- | RE_POSITION Moving by 2.909248 2.003580 1.382865
- | RE_POSITION Moving by 1.812103 -0.716873 1.340942
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 315.59 PRESS = 0.0
- Etot = -185.9050 EKtot = 36.3735 EPtot = -222.2786
- BOND = 16.9277 ANGLE = 28.8752 DIHED = 26.0151
- 1-4 NB = 5.7626 1-4 EEL = -104.4989 VDWAALS = 4.1314
- EELEC = -199.4917 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.333094 -0.753075 0.176696
- | RE_POSITION Moving by 0.182747 -2.685514 0.316058
- | RE_POSITION Moving by 0.464008 0.728815 -0.409997
- | RE_POSITION Moving by -2.204644 0.757544 -4.288413
- | RE_POSITION Moving by -1.560986 -0.461841 0.268239
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 310.79 PRESS = 0.0
- Etot = -189.1064 EKtot = 35.8208 EPtot = -224.9272
- BOND = 11.1343 ANGLE = 18.6403 DIHED = 26.6521
- 1-4 NB = 6.7502 1-4 EEL = -100.9621 VDWAALS = -1.4296
- EELEC = -185.7126 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.077826 0.143741 -1.158783
- | RE_POSITION Moving by -1.577944 -3.576997 1.818309
- | RE_POSITION Moving by 1.532990 -1.390959 -1.529769
- | RE_POSITION Moving by 1.856764 -1.353038 -1.854940
- | RE_POSITION Moving by 0.603310 0.648458 -0.852718
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 300.23 PRESS = 0.0
- Etot = -192.5245 EKtot = 34.6036 EPtot = -227.1281
- BOND = 10.2829 ANGLE = 23.6088 DIHED = 28.2748
- 1-4 NB = 8.8382 1-4 EEL = -103.9919 VDWAALS = 1.8270
- EELEC = -195.9679 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.417616 -0.657187 -0.182328
- | RE_POSITION Moving by 1.428059 0.722799 0.996039
- | RE_POSITION Moving by 0.603460 0.199235 -0.702172
- | RE_POSITION Moving by 1.809259 2.532373 0.956876
- | RE_POSITION Moving by 0.573836 0.804150 2.072092
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 288.13 PRESS = 0.0
- Etot = -186.6428 EKtot = 33.2087 EPtot = -219.8515
- BOND = 12.4213 ANGLE = 23.7728 DIHED = 33.9641
- 1-4 NB = 7.2523 1-4 EEL = -100.8840 VDWAALS = 1.7234
- EELEC = -198.1015 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.756451 -3.349333 0.224269
- | RE_POSITION Moving by -2.612841 -1.937315 0.888596
- | RE_POSITION Moving by -1.312081 -1.185274 -0.528576
- | RE_POSITION Moving by -0.530073 -1.651938 1.238867
- | RE_POSITION Moving by -0.794984 2.743851 -2.428524
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 245.27 PRESS = 0.0
- Etot = -190.0474 EKtot = 28.2688 EPtot = -218.3163
- BOND = 13.5926 ANGLE = 30.5727 DIHED = 22.4783
- 1-4 NB = 9.7311 1-4 EEL = -105.3468 VDWAALS = -1.1442
- EELEC = -188.1999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.375042 -0.056024 -1.868915
- | RE_POSITION Moving by 1.071536 -0.460038 0.655935
- | RE_POSITION Moving by -0.293089 -2.023545 0.624516
- | RE_POSITION Moving by 2.946443 -0.420061 0.015347
- | RE_POSITION Moving by -0.586752 -0.640571 2.783468
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 331.13 PRESS = 0.0
- Etot = -190.1841 EKtot = 38.1656 EPtot = -228.3497
- BOND = 7.6802 ANGLE = 28.6479 DIHED = 25.4899
- 1-4 NB = 8.3908 1-4 EEL = -93.9205 VDWAALS = 1.5391
- EELEC = -206.1770 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.572723 0.426660 1.748465
- | RE_POSITION Moving by -1.322410 0.651475 1.823823
- | RE_POSITION Moving by -1.491208 -0.225517 0.253679
- | RE_POSITION Moving by -1.784751 0.474190 1.236950
- | RE_POSITION Moving by 1.177507 -0.864673 2.132497
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 324.11 PRESS = 0.0
- Etot = -195.8124 EKtot = 37.3560 EPtot = -233.1684
- BOND = 4.8185 ANGLE = 23.4479 DIHED = 30.0109
- 1-4 NB = 7.6792 1-4 EEL = -88.2697 VDWAALS = 1.1491
- EELEC = -212.0044 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.680736 -1.708972 0.755255
- | RE_POSITION Moving by -0.228072 -3.974770 -0.874691
- | RE_POSITION Moving by -1.134434 -0.054510 -2.253397
- | RE_POSITION Moving by 0.818265 -2.101110 -0.574234
- | RE_POSITION Moving by 0.549530 -0.840249 0.972580
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 269.94 PRESS = 0.0
- Etot = -191.5333 EKtot = 31.1119 EPtot = -222.6452
- BOND = 18.9059 ANGLE = 29.5216 DIHED = 29.4047
- 1-4 NB = 7.0071 1-4 EEL = -108.6523 VDWAALS = 1.5677
- EELEC = -200.3999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.295291 -0.111096 0.576698
- | RE_POSITION Moving by -1.156058 1.721469 2.482052
- | RE_POSITION Moving by 1.149710 0.109334 -0.104405
- | RE_POSITION Moving by 3.030408 0.156592 -0.339776
- | RE_POSITION Moving by 1.084027 1.084124 0.551862
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 338.21 PRESS = 0.0
- Etot = -186.0761 EKtot = 38.9810 EPtot = -225.0571
- BOND = 5.9196 ANGLE = 25.4951 DIHED = 36.5551
- 1-4 NB = 7.6568 1-4 EEL = -103.8708 VDWAALS = 1.1898
- EELEC = -198.0026 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.484466 1.393432 1.152467
- | RE_POSITION Moving by -1.304944 2.025055 -1.495999
- | RE_POSITION Moving by -0.206959 0.144660 0.987142
- | RE_POSITION Moving by -0.156562 -2.375600 -2.313903
- | RE_POSITION Moving by -0.693059 0.124088 0.132024
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 259.62 PRESS = 0.0
- Etot = -187.4983 EKtot = 29.9232 EPtot = -217.4215
- BOND = 8.8250 ANGLE = 26.7164 DIHED = 31.7210
- 1-4 NB = 6.7434 1-4 EEL = -89.0197 VDWAALS = 3.5182
- EELEC = -205.9257 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.985264 -1.518151 0.775030
- | RE_POSITION Moving by 0.480511 -0.223716 -0.694594
- | RE_POSITION Moving by 0.584170 -0.479012 -1.063536
- | RE_POSITION Moving by -0.133670 -1.593133 0.737242
- | RE_POSITION Moving by 0.528673 -0.758270 -0.642745
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 287.33 PRESS = 0.0
- Etot = -192.0397 EKtot = 33.1168 EPtot = -225.1566
- BOND = 6.1291 ANGLE = 28.6517 DIHED = 26.4049
- 1-4 NB = 6.9031 1-4 EEL = -95.5697 VDWAALS = -1.8693
- EELEC = -195.8064 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.134512 -1.201565 -0.505800
- | RE_POSITION Moving by -1.563877 1.029958 0.049923
- | RE_POSITION Moving by -1.649341 1.206029 0.037183
- | RE_POSITION Moving by -0.895847 -0.062404 2.744182
- | RE_POSITION Moving by -0.075727 -0.452875 1.163176
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 386.52 PRESS = 0.0
- Etot = -172.9260 EKtot = 44.5497 EPtot = -217.4757
- BOND = 13.1962 ANGLE = 26.3119 DIHED = 33.3126
- 1-4 NB = 5.6286 1-4 EEL = -93.2632 VDWAALS = 1.4010
- EELEC = -204.0627 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.295537 0.016823 -0.042165
- | RE_POSITION Moving by -1.558281 0.078503 -0.696780
- | RE_POSITION Moving by 2.161158 -2.763141 0.609140
- | RE_POSITION Moving by 2.021417 0.729295 0.116141
- | RE_POSITION Moving by 0.981067 -0.090936 -1.820796
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 358.74 PRESS = 0.0
- Etot = -188.5686 EKtot = 41.3473 EPtot = -229.9159
- BOND = 7.2687 ANGLE = 23.0817 DIHED = 30.4578
- 1-4 NB = 6.7210 1-4 EEL = -93.1705 VDWAALS = -3.0110
- EELEC = -201.2637 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.813539 -1.334940 -0.400330
- | RE_POSITION Moving by -2.529219 0.569081 1.368468
- | RE_POSITION Moving by 1.221980 0.944188 -0.006988
- | RE_POSITION Moving by 0.227312 0.266281 -0.760573
- | RE_POSITION Moving by -0.086607 0.068566 -1.279024
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 220.84 PRESS = 0.0
- Etot = -201.3172 EKtot = 25.4532 EPtot = -226.7704
- BOND = 11.0798 ANGLE = 21.8122 DIHED = 24.6332
- 1-4 NB = 9.5802 1-4 EEL = -97.4384 VDWAALS = -1.9431
- EELEC = -194.4944 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.596829 0.658425 1.515668
- | RE_POSITION Moving by 1.645488 -3.437365 -0.382978
- | RE_POSITION Moving by 1.168188 0.124336 0.250110
- | RE_POSITION Moving by 0.598234 -1.200722 0.050314
- | RE_POSITION Moving by -0.028290 -0.001525 -1.430728
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 254.15 PRESS = 0.0
- Etot = -201.9311 EKtot = 29.2927 EPtot = -231.2238
- BOND = 7.6255 ANGLE = 21.1380 DIHED = 30.3705
- 1-4 NB = 7.3698 1-4 EEL = -96.3386 VDWAALS = -2.3521
- EELEC = -199.0370 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.782093 -0.435270 -0.097367
- | RE_POSITION Moving by 0.968142 1.190858 -0.495053
- | RE_POSITION Moving by 0.036153 1.035573 -1.657724
- | RE_POSITION Moving by -0.740308 -0.713895 -0.052267
- | RE_POSITION Moving by -1.435099 1.022781 0.386036
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 324.69 PRESS = 0.0
- Etot = -192.2009 EKtot = 37.4233 EPtot = -229.6242
- BOND = 12.5827 ANGLE = 17.4801 DIHED = 27.5102
- 1-4 NB = 7.1784 1-4 EEL = -98.5389 VDWAALS = -4.1725
- EELEC = -191.6642 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.308848 -1.014513 -0.149304
- | RE_POSITION Moving by -1.148277 0.593792 -1.300866
- | RE_POSITION Moving by -0.118399 1.485725 -1.409457
- | RE_POSITION Moving by -0.546925 1.153671 -0.424944
- | RE_POSITION Moving by -2.130147 0.712803 -1.690268
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 306.70 PRESS = 0.0
- Etot = -189.7759 EKtot = 35.3490 EPtot = -225.1249
- BOND = 9.1209 ANGLE = 20.7409 DIHED = 25.0003
- 1-4 NB = 7.7529 1-4 EEL = -96.8356 VDWAALS = 5.6373
- EELEC = -196.5418 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.794079 2.300620 -3.477575
- | RE_POSITION Moving by -1.432964 -0.367350 -1.108684
- | RE_POSITION Moving by -2.451978 -0.233078 0.528397
- | RE_POSITION Moving by -1.914460 2.299766 -1.114118
- | RE_POSITION Moving by 0.062383 -2.991499 -2.465692
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 375.88 PRESS = 0.0
- Etot = -177.2598 EKtot = 43.3231 EPtot = -220.5829
- BOND = 10.4934 ANGLE = 28.9181 DIHED = 26.8459
- 1-4 NB = 6.1360 1-4 EEL = -99.4469 VDWAALS = 4.4438
- EELEC = -197.9732 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.879215 0.536813 -2.374371
- | RE_POSITION Moving by 0.335795 -1.279630 0.440035
- | RE_POSITION Moving by -2.047117 1.102456 0.390750
- | RE_POSITION Moving by 0.209520 1.737370 -1.111507
- | RE_POSITION Moving by -2.555427 -1.294672 -1.272333
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 309.05 PRESS = 0.0
- Etot = -192.7582 EKtot = 35.6200 EPtot = -228.3782
- BOND = 14.4298 ANGLE = 24.4535 DIHED = 21.8077
- 1-4 NB = 6.0511 1-4 EEL = -101.7685 VDWAALS = -2.4524
- EELEC = -190.8993 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.711926 0.392123 1.031409
- | RE_POSITION Moving by -1.741696 1.665398 -2.554178
- | RE_POSITION Moving by -1.328405 0.727794 0.006989
- | RE_POSITION Moving by 0.807263 -2.329196 -0.914317
- | RE_POSITION Moving by 3.293656 -2.755319 -2.048437
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 310.66 PRESS = 0.0
- Etot = -193.2730 EKtot = 35.8054 EPtot = -229.0784
- BOND = 7.0675 ANGLE = 24.5254 DIHED = 27.2462
- 1-4 NB = 7.9768 1-4 EEL = -99.0591 VDWAALS = -0.2678
- EELEC = -196.5674 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.480108 -1.426539 -1.312585
- | RE_POSITION Moving by -0.477611 1.584360 -2.598734
- | RE_POSITION Moving by -0.217482 2.727753 0.483640
- | RE_POSITION Moving by -0.255188 1.217207 2.184996
- | RE_POSITION Moving by 1.707677 0.810521 0.668756
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 286.80 PRESS = 0.0
- Etot = -193.8472 EKtot = 33.0558 EPtot = -226.9030
- BOND = 14.5543 ANGLE = 21.8189 DIHED = 26.4113
- 1-4 NB = 7.9378 1-4 EEL = -98.9794 VDWAALS = -0.8582
- EELEC = -197.7878 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.356820 -0.561702 1.236879
- | RE_POSITION Moving by -1.634539 3.274717 1.910320
- | RE_POSITION Moving by 1.732309 -0.259410 1.287614
- | RE_POSITION Moving by 1.045568 -1.574005 -0.478899
- | RE_POSITION Moving by 1.495991 2.815416 1.820203
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 287.81 PRESS = 0.0
- Etot = -199.8474 EKtot = 33.1726 EPtot = -233.0200
- BOND = 11.4639 ANGLE = 19.0924 DIHED = 26.9325
- 1-4 NB = 8.2709 1-4 EEL = -95.4178 VDWAALS = -0.3450
- EELEC = -203.0170 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.202869 1.340703 1.526946
- | RE_POSITION Moving by 2.419649 -0.609402 1.182558
- | RE_POSITION Moving by 1.676509 0.733494 1.130869
- | RE_POSITION Moving by 1.076048 0.795797 -0.851077
- | RE_POSITION Moving by -2.836099 -2.346381 2.062122
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 303.07 PRESS = 0.0
- Etot = -188.6305 EKtot = 34.9304 EPtot = -223.5610
- BOND = 8.6834 ANGLE = 26.7294 DIHED = 27.4031
- 1-4 NB = 7.0672 1-4 EEL = -94.9182 VDWAALS = -2.9126
- EELEC = -195.6132 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.980605 0.954771 1.254047
- | RE_POSITION Moving by -1.059991 2.975905 -0.245473
- | RE_POSITION Moving by -0.055605 3.029182 1.164338
- | RE_POSITION Moving by 0.832764 0.310327 -0.388975
- | RE_POSITION Moving by -0.927677 0.408586 0.064644
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 290.63 PRESS = 0.0
- Etot = -193.3961 EKtot = 33.4971 EPtot = -226.8932
- BOND = 12.2526 ANGLE = 25.0225 DIHED = 27.9323
- 1-4 NB = 8.0781 1-4 EEL = -101.0469 VDWAALS = 1.4966
- EELEC = -200.6284 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.116474 0.982582 2.040544
- | RE_POSITION Moving by 2.237787 -0.331714 -0.382676
- | RE_POSITION Moving by 1.392066 1.482153 0.517739
- | RE_POSITION Moving by 2.368181 0.273203 0.229156
- | RE_POSITION Moving by -0.791069 -0.063832 -1.058665
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 260.32 PRESS = 0.0
- Etot = -189.8011 EKtot = 30.0042 EPtot = -219.8053
- BOND = 9.0188 ANGLE = 30.1353 DIHED = 27.7622
- 1-4 NB = 7.7252 1-4 EEL = -99.3911 VDWAALS = -2.1667
- EELEC = -192.8890 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.677603 -0.295719 0.970205
- | RE_POSITION Moving by -0.178008 -1.943856 1.053808
- | RE_POSITION Moving by -1.738609 -0.166203 -0.409249
- | RE_POSITION Moving by -0.649391 2.378841 2.240931
- | RE_POSITION Moving by -0.961422 1.645536 -0.554276
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 292.36 PRESS = 0.0
- Etot = -192.8011 EKtot = 33.6969 EPtot = -226.4980
- BOND = 9.3570 ANGLE = 22.7253 DIHED = 24.0230
- 1-4 NB = 6.6624 1-4 EEL = -91.5208 VDWAALS = 7.8663
- EELEC = -205.6113 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.630594 -2.173543 0.125940
- | RE_POSITION Moving by 1.180055 -2.567971 -0.287681
- | RE_POSITION Moving by 0.133527 -2.207464 -0.849427
- | RE_POSITION Moving by 1.190739 -3.731640 -0.586548
- | RE_POSITION Moving by 4.890458 -0.169885 -1.069192
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 376.87 PRESS = 0.0
- Etot = -178.7133 EKtot = 43.4365 EPtot = -222.1499
- BOND = 9.8747 ANGLE = 27.1976 DIHED = 29.9996
- 1-4 NB = 5.3541 1-4 EEL = -105.2592 VDWAALS = 0.6236
- EELEC = -189.9403 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.427420 -0.831029 -1.831987
- | RE_POSITION Moving by -0.448266 -0.648784 4.124658
- | RE_POSITION Moving by 0.657642 -1.236023 2.393273
- | RE_POSITION Moving by 0.041261 -1.016222 -0.606291
- | RE_POSITION Moving by -0.114235 -1.126689 1.567180
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 304.45 PRESS = 0.0
- Etot = -192.8580 EKtot = 35.0904 EPtot = -227.9483
- BOND = 10.6625 ANGLE = 28.9834 DIHED = 27.1508
- 1-4 NB = 6.8642 1-4 EEL = -99.3170 VDWAALS = -0.2131
- EELEC = -202.0792 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.877738 -0.879985 0.065468
- | RE_POSITION Moving by 1.244927 -1.287231 3.529176
- | RE_POSITION Moving by -0.072100 0.566458 -0.223358
- | RE_POSITION Moving by -2.274299 -0.218292 1.548589
- | RE_POSITION Moving by -2.269466 -0.404246 2.013512
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 293.29 PRESS = 0.0
- Etot = -193.4312 EKtot = 33.8037 EPtot = -227.2350
- BOND = 12.0757 ANGLE = 21.9506 DIHED = 26.5690
- 1-4 NB = 7.6030 1-4 EEL = -102.0243 VDWAALS = 7.0643
- EELEC = -200.4734 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.744631 2.744580 1.249386
- | RE_POSITION Moving by -1.380818 0.764675 0.103210
- | RE_POSITION Moving by -0.754429 0.351954 0.758664
- | RE_POSITION Moving by -0.046804 -1.560503 0.341048
- | RE_POSITION Moving by -2.412185 0.536421 -1.350165
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 260.91 PRESS = 0.0
- Etot = -200.7275 EKtot = 30.0717 EPtot = -230.7991
- BOND = 6.3577 ANGLE = 23.1414 DIHED = 27.4443
- 1-4 NB = 7.6619 1-4 EEL = -99.7717 VDWAALS = -2.6803
- EELEC = -192.9525 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.038083 -0.859488 1.828508
- | RE_POSITION Moving by -1.395075 -0.843384 -0.385951
- | RE_POSITION Moving by 2.466442 -0.233574 1.378324
- | RE_POSITION Moving by 1.774107 -2.117346 2.774910
- | RE_POSITION Moving by 1.138987 -0.995770 2.475627
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 315.07 PRESS = 0.0
- Etot = -193.3311 EKtot = 36.3137 EPtot = -229.6449
- BOND = 9.0151 ANGLE = 25.7328 DIHED = 32.9933
- 1-4 NB = 7.3578 1-4 EEL = -106.1630 VDWAALS = 0.0556
- EELEC = -198.6365 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.870506 -0.335647 0.449530
- | RE_POSITION Moving by 0.988539 -1.154624 -0.014969
- | RE_POSITION Moving by 0.519242 -0.768292 -0.325748
- | RE_POSITION Moving by 1.652564 -1.017916 1.373037
- | RE_POSITION Moving by 0.246016 -1.276978 -0.624719
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 352.38 PRESS = 0.0
- Etot = -192.2804 EKtot = 40.6142 EPtot = -232.8947
- BOND = 6.7684 ANGLE = 19.9286 DIHED = 28.7387
- 1-4 NB = 6.1745 1-4 EEL = -93.7033 VDWAALS = 2.0569
- EELEC = -202.8586 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.058769 -3.141404 -0.566179
- | RE_POSITION Moving by 0.923779 1.373092 -0.849272
- | RE_POSITION Moving by -0.232381 1.442102 0.943573
- | RE_POSITION Moving by -0.204898 -1.260675 0.833849
- | RE_POSITION Moving by -0.305094 0.446002 -2.368669
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 359.10 PRESS = 0.0
- Etot = -187.3721 EKtot = 41.3883 EPtot = -228.7604
- BOND = 5.7926 ANGLE = 24.0215 DIHED = 25.6017
- 1-4 NB = 8.6744 1-4 EEL = -100.6777 VDWAALS = 1.0011
- EELEC = -193.1739 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.826121 -0.264871 -0.555386
- | RE_POSITION Moving by -1.439026 -0.844257 -1.249860
- | RE_POSITION Moving by 1.105487 0.360410 0.925653
- | RE_POSITION Moving by 2.084977 -1.442546 1.081715
- | RE_POSITION Moving by -0.821044 0.403462 0.171602
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 297.60 PRESS = 0.0
- Etot = -191.2257 EKtot = 34.3009 EPtot = -225.5266
- BOND = 11.0367 ANGLE = 27.2003 DIHED = 28.7090
- 1-4 NB = 5.9106 1-4 EEL = -105.9366 VDWAALS = 3.3633
- EELEC = -195.8099 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.663839 0.122994 0.203505
- | RE_POSITION Moving by -0.159506 0.867250 -1.376118
- | RE_POSITION Moving by -0.185332 3.193247 1.195014
- | RE_POSITION Moving by 2.386486 0.711411 -0.147865
- | RE_POSITION Moving by 1.702794 1.299140 -0.211879
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 257.22 PRESS = 0.0
- Etot = -194.6030 EKtot = 29.6459 EPtot = -224.2489
- BOND = 14.7431 ANGLE = 23.1544 DIHED = 27.8500
- 1-4 NB = 5.2226 1-4 EEL = -101.0321 VDWAALS = -3.1205
- EELEC = -191.0664 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.245044 -0.898023 -1.833100
- | RE_POSITION Moving by 0.036455 1.783667 -0.384710
- | RE_POSITION Moving by -1.548017 0.633824 -0.940694
- | RE_POSITION Moving by 0.680568 1.667534 -1.244030
- | RE_POSITION Moving by -0.062859 1.686619 -3.090806
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 253.50 PRESS = 0.0
- Etot = -198.5756 EKtot = 29.2181 EPtot = -227.7937
- BOND = 5.2542 ANGLE = 20.6403 DIHED = 26.9629
- 1-4 NB = 9.1351 1-4 EEL = -94.6537 VDWAALS = 1.3105
- EELEC = -196.4430 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.570824 -0.559762 -1.836152
- | RE_POSITION Moving by 1.424001 2.523298 -1.182661
- | RE_POSITION Moving by -0.139227 1.595785 0.620175
- | RE_POSITION Moving by -2.725023 2.260202 0.413053
- | RE_POSITION Moving by 2.301626 -0.064661 1.858429
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 291.71 PRESS = 0.0
- Etot = -195.6289 EKtot = 33.6213 EPtot = -229.2502
- BOND = 7.3959 ANGLE = 24.8433 DIHED = 27.3648
- 1-4 NB = 7.6015 1-4 EEL = -100.8797 VDWAALS = -0.5246
- EELEC = -195.0513 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.808768 -0.430868 1.371982
- | RE_POSITION Moving by -3.083811 0.902496 0.130586
- | RE_POSITION Moving by -0.892390 0.670668 -1.265941
- | RE_POSITION Moving by -1.158315 1.042759 -1.187962
- | RE_POSITION Moving by 0.274449 -2.158447 0.149284
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 346.42 PRESS = 0.0
- Etot = -185.5395 EKtot = 39.9272 EPtot = -225.4666
- BOND = 6.3923 ANGLE = 24.1266 DIHED = 28.8769
- 1-4 NB = 5.6176 1-4 EEL = -94.9748 VDWAALS = 0.1690
- EELEC = -195.6741 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.642293 -0.582107 0.526474
- | RE_POSITION Moving by -1.478284 0.897727 0.965648
- | RE_POSITION Moving by -0.531449 1.206094 0.068826
- | RE_POSITION Moving by 2.172382 1.081402 0.006096
- | RE_POSITION Moving by 0.598844 1.812685 1.541065
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 317.37 PRESS = 0.0
- Etot = -195.0906 EKtot = 36.5792 EPtot = -231.6698
- BOND = 10.3662 ANGLE = 27.6255 DIHED = 25.7743
- 1-4 NB = 7.2359 1-4 EEL = -103.0359 VDWAALS = 1.7634
- EELEC = -201.3991 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.396471 0.314309 1.634965
- | RE_POSITION Moving by 0.719804 0.967624 -1.170242
- | RE_POSITION Moving by 0.163061 0.374050 -0.876727
- | RE_POSITION Moving by -2.667983 -1.548221 0.927983
- | RE_POSITION Moving by -1.610560 2.267523 0.082828
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 297.55 PRESS = 0.0
- Etot = -201.0639 EKtot = 34.2943 EPtot = -235.3582
- BOND = 10.4302 ANGLE = 20.2069 DIHED = 25.8493
- 1-4 NB = 6.5378 1-4 EEL = -100.8682 VDWAALS = -1.0554
- EELEC = -196.4589 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.507945 2.701125 1.341117
- | RE_POSITION Moving by 2.142814 0.356868 -0.458523
- | RE_POSITION Moving by 2.786162 0.434771 -0.764981
- | RE_POSITION Moving by 1.109297 2.403586 0.344250
- | RE_POSITION Moving by -0.792870 -1.772719 -0.297481
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 297.62 PRESS = 0.0
- Etot = -195.7087 EKtot = 34.3027 EPtot = -230.0114
- BOND = 6.7959 ANGLE = 18.1885 DIHED = 27.8176
- 1-4 NB = 8.8432 1-4 EEL = -98.1561 VDWAALS = 1.5219
- EELEC = -195.0224 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.703844 0.010246 -1.403037
- | RE_POSITION Moving by 0.111023 0.068954 0.084622
- | RE_POSITION Moving by -2.852044 2.782834 2.248343
- | RE_POSITION Moving by -1.995969 -0.862650 -1.001659
- | RE_POSITION Moving by -0.167870 -1.655370 -1.738415
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 291.71 PRESS = 0.0
- Etot = -197.8131 EKtot = 33.6213 EPtot = -231.4344
- BOND = 6.2595 ANGLE = 20.2510 DIHED = 33.8363
- 1-4 NB = 6.2437 1-4 EEL = -101.3117 VDWAALS = -0.7976
- EELEC = -195.9156 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.600510 -1.904386 1.018186
- | RE_POSITION Moving by -0.214237 -1.537219 2.379272
- | RE_POSITION Moving by -1.409897 -0.841169 1.360729
- | RE_POSITION Moving by 2.443912 -0.674339 0.124970
- | RE_POSITION Moving by 1.047794 -0.146909 -0.418167
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 356.81 PRESS = 0.0
- Etot = -181.5097 EKtot = 41.1249 EPtot = -222.6346
- BOND = 4.3934 ANGLE = 27.6098 DIHED = 28.8509
- 1-4 NB = 8.7407 1-4 EEL = -87.9272 VDWAALS = 1.8482
- EELEC = -206.1504 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.381375 -1.035525 0.824191
- | RE_POSITION Moving by -1.766152 -2.012967 0.877724
- | RE_POSITION Moving by -0.238040 0.621579 -1.209943
- | RE_POSITION Moving by 0.907182 0.549139 1.634823
- | RE_POSITION Moving by -1.537350 0.385560 1.960333
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 248.61 PRESS = 0.0
- Etot = -197.1890 EKtot = 28.6541 EPtot = -225.8431
- BOND = 9.6264 ANGLE = 20.3014 DIHED = 31.4822
- 1-4 NB = 5.9442 1-4 EEL = -97.0480 VDWAALS = 0.3795
- EELEC = -196.5289 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.713518 2.615547 -1.536858
- | RE_POSITION Moving by 1.784389 2.312768 -0.109130
- | RE_POSITION Moving by 0.385186 -0.397831 -1.708963
- | RE_POSITION Moving by -0.982845 -0.282241 -0.576445
- | RE_POSITION Moving by -1.186413 -0.311628 1.533138
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 294.00 PRESS = 0.0
- Etot = -196.4737 EKtot = 33.8853 EPtot = -230.3590
- BOND = 11.0723 ANGLE = 28.0578 DIHED = 23.7313
- 1-4 NB = 6.2193 1-4 EEL = -98.3873 VDWAALS = 1.2247
- EELEC = -202.2771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.446485 -0.486706 -1.405970
- | RE_POSITION Moving by -1.583699 1.563178 2.410108
- | RE_POSITION Moving by -1.495016 -1.884230 -2.825768
- | RE_POSITION Moving by 0.219649 -2.696690 -0.359006
- | RE_POSITION Moving by 0.166101 3.037149 -0.970452
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 313.72 PRESS = 0.0
- Etot = -188.5158 EKtot = 36.1586 EPtot = -224.6744
- BOND = 10.5699 ANGLE = 26.6170 DIHED = 26.3110
- 1-4 NB = 7.7912 1-4 EEL = -92.6409 VDWAALS = 0.4486
- EELEC = -203.7713 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.064105 2.545950 -0.948456
- | RE_POSITION Moving by 0.569245 0.408425 1.570777
- | RE_POSITION Moving by 0.859345 0.129872 1.173361
- | RE_POSITION Moving by -0.420767 0.685140 -1.795434
- | RE_POSITION Moving by -0.239315 -0.406699 -1.714521
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 306.70 PRESS = 0.0
- Etot = -194.9588 EKtot = 35.3492 EPtot = -230.3081
- BOND = 9.9001 ANGLE = 27.4304 DIHED = 25.9891
- 1-4 NB = 7.0533 1-4 EEL = -94.9020 VDWAALS = 0.7023
- EELEC = -206.4811 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.795338 -0.051588 1.010926
- | RE_POSITION Moving by -0.618140 -1.436052 3.257850
- | RE_POSITION Moving by 0.372445 1.151909 -0.933148
- | RE_POSITION Moving by 1.171224 -1.588348 1.307076
- | RE_POSITION Moving by -1.480794 0.408244 -1.012233
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 284.73 PRESS = 0.0
- Etot = -194.0429 EKtot = 32.8171 EPtot = -226.8600
- BOND = 9.4553 ANGLE = 23.7859 DIHED = 27.2028
- 1-4 NB = 7.9463 1-4 EEL = -99.5363 VDWAALS = 2.3796
- EELEC = -198.0936 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.233164 -1.361813 -2.889636
- | RE_POSITION Moving by -0.127787 -0.740800 -0.797064
- | RE_POSITION Moving by 1.060530 -2.174417 0.626862
- | RE_POSITION Moving by 1.896775 -1.635872 -0.116442
- | RE_POSITION Moving by -0.748344 0.197716 0.853265
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 268.10 PRESS = 0.0
- Etot = -188.3357 EKtot = 30.9003 EPtot = -219.2360
- BOND = 8.8739 ANGLE = 31.1820 DIHED = 29.2983
- 1-4 NB = 6.6769 1-4 EEL = -100.6094 VDWAALS = 0.0931
- EELEC = -194.7509 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.018649 0.877078 0.708043
- | RE_POSITION Moving by -0.958924 -0.979559 -0.221951
- | RE_POSITION Moving by 0.480852 -3.054199 -0.267275
- | RE_POSITION Moving by -1.913974 -1.382750 -0.182868
- | RE_POSITION Moving by 0.684013 0.146575 -0.806696
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 247.24 PRESS = 0.0
- Etot = -203.1627 EKtot = 28.4959 EPtot = -231.6586
- BOND = 10.9779 ANGLE = 20.3851 DIHED = 35.2239
- 1-4 NB = 6.1325 1-4 EEL = -99.6873 VDWAALS = 3.6945
- EELEC = -208.3852 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.294315 -0.040991 -1.163960
- | RE_POSITION Moving by 0.622196 -0.703964 0.129770
- | RE_POSITION Moving by -0.780565 -0.123077 -2.010079
- | RE_POSITION Moving by -3.145879 1.022825 2.065524
- | RE_POSITION Moving by -2.436099 -0.772875 -0.505850
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 308.35 PRESS = 0.0
- Etot = -185.0032 EKtot = 35.5395 EPtot = -220.5427
- BOND = 8.0959 ANGLE = 29.3906 DIHED = 23.8175
- 1-4 NB = 7.9278 1-4 EEL = -98.8407 VDWAALS = 2.9662
- EELEC = -193.9000 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.928005 -3.682746 -1.833316
- | RE_POSITION Moving by -1.902750 -1.365560 -0.680394
- | RE_POSITION Moving by -0.709518 0.264458 0.585832
- | RE_POSITION Moving by -1.049299 -0.666900 0.119075
- | RE_POSITION Moving by -1.608199 -1.452280 -1.222700
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 258.97 PRESS = 0.0
- Etot = -195.3454 EKtot = 29.8481 EPtot = -225.1936
- BOND = 7.5887 ANGLE = 24.8613 DIHED = 28.6571
- 1-4 NB = 9.0006 1-4 EEL = -94.5253 VDWAALS = -3.0914
- EELEC = -197.6846 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.663764 -3.125689 0.648045
- | RE_POSITION Moving by 1.990831 0.333461 0.440147
- | RE_POSITION Moving by 1.212197 0.330408 -1.596766
- | RE_POSITION Moving by 1.623352 -1.735227 0.415196
- | RE_POSITION Moving by 0.405246 -2.096454 -0.243696
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 252.28 PRESS = 0.0
- Etot = -203.2658 EKtot = 29.0768 EPtot = -232.3426
- BOND = 5.9637 ANGLE = 24.1022 DIHED = 31.2710
- 1-4 NB = 5.9919 1-4 EEL = -100.5049 VDWAALS = -0.1215
- EELEC = -199.0450 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.015916 1.069634 1.230331
- | RE_POSITION Moving by 2.909123 -0.155674 0.491681
- | RE_POSITION Moving by -0.699789 -0.905369 0.660507
- | RE_POSITION Moving by -1.415446 -0.321557 0.655386
- | RE_POSITION Moving by -1.165505 -2.374000 1.118320
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 319.90 PRESS = 0.0
- Etot = -194.9441 EKtot = 36.8713 EPtot = -231.8154
- BOND = 10.4313 ANGLE = 18.0715 DIHED = 31.2541
- 1-4 NB = 8.1654 1-4 EEL = -100.4320 VDWAALS = 2.1832
- EELEC = -201.4889 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.637109 0.919568 1.856270
- | RE_POSITION Moving by 0.071924 1.102520 0.689299
- | RE_POSITION Moving by -1.176812 1.059915 0.790333
- | RE_POSITION Moving by -0.775879 1.158672 -0.782907
- | RE_POSITION Moving by -1.330079 2.520937 -0.652883
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 291.87 PRESS = 0.0
- Etot = -189.3352 EKtot = 33.6401 EPtot = -222.9753
- BOND = 8.2035 ANGLE = 25.4835 DIHED = 29.2592
- 1-4 NB = 10.0589 1-4 EEL = -89.0274 VDWAALS = 1.9993
- EELEC = -208.9522 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.196013 -0.591094 -3.325838
- | RE_POSITION Moving by 0.021801 0.939967 -1.468350
- | RE_POSITION Moving by 0.456652 1.411039 -1.606804
- | RE_POSITION Moving by 0.317609 0.299225 -0.386746
- | RE_POSITION Moving by -0.516975 0.817795 -1.378785
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 249.43 PRESS = 0.0
- Etot = -191.6904 EKtot = 28.7482 EPtot = -220.4385
- BOND = 10.3416 ANGLE = 26.5520 DIHED = 25.9255
- 1-4 NB = 8.6157 1-4 EEL = -92.4694 VDWAALS = -1.3729
- EELEC = -198.0310 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.498048 -3.402838 -1.888509
- | RE_POSITION Moving by 1.717374 0.744417 0.974400
- | RE_POSITION Moving by -1.519376 1.391022 2.886192
- | RE_POSITION Moving by -0.740225 -0.417119 0.174154
- | RE_POSITION Moving by -0.073516 0.940034 -0.695213
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 344.91 PRESS = 0.0
- Etot = -181.9211 EKtot = 39.7537 EPtot = -221.6748
- BOND = 5.7629 ANGLE = 27.3729 DIHED = 33.8274
- 1-4 NB = 5.1972 1-4 EEL = -105.0522 VDWAALS = -0.4817
- EELEC = -188.3013 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.313042 1.193173 0.472517
- | RE_POSITION Moving by -0.846111 0.191999 -0.339037
- | RE_POSITION Moving by 1.599900 -1.982144 -0.690002
- | RE_POSITION Moving by 1.968249 -1.288313 1.035229
- | RE_POSITION Moving by 1.220273 -0.488028 -0.542010
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 327.56 PRESS = 0.0
- Etot = -184.6640 EKtot = 37.7540 EPtot = -222.4180
- BOND = 12.0499 ANGLE = 34.6760 DIHED = 25.4249
- 1-4 NB = 7.3994 1-4 EEL = -100.6807 VDWAALS = -2.2655
- EELEC = -199.0221 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.186237 -0.827708 -0.405356
- | RE_POSITION Moving by -0.610407 -1.028073 -0.231262
- | RE_POSITION Moving by -0.016019 -0.489252 -1.639101
- | RE_POSITION Moving by -0.233338 -1.516425 -0.846541
- | RE_POSITION Moving by -3.468430 1.526952 2.035400
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 320.88 PRESS = 0.0
- Etot = -190.3660 EKtot = 36.9838 EPtot = -227.3498
- BOND = 9.9183 ANGLE = 23.6856 DIHED = 28.2201
- 1-4 NB = 6.7088 1-4 EEL = -106.3970 VDWAALS = -1.3352
- EELEC = -188.1503 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.583122 -1.253905 -1.232947
- | RE_POSITION Moving by -0.587348 -1.305413 -0.834444
- | RE_POSITION Moving by 1.411094 1.847616 -1.313051
- | RE_POSITION Moving by 1.049270 0.953167 1.739650
- | RE_POSITION Moving by 0.154688 -2.436317 1.726854
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 320.66 PRESS = 0.0
- Etot = -184.1273 EKtot = 36.9579 EPtot = -221.0852
- BOND = 11.7074 ANGLE = 31.3486 DIHED = 32.4649
- 1-4 NB = 6.8196 1-4 EEL = -101.2074 VDWAALS = 2.3258
- EELEC = -204.5440 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.822515 -0.103488 0.796601
- | RE_POSITION Moving by -1.199331 1.075192 4.279712
- | RE_POSITION Moving by -2.256105 -0.782229 -0.142821
- | RE_POSITION Moving by -0.027094 1.655475 -0.380472
- | RE_POSITION Moving by 1.774055 0.813877 -0.125697
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 289.68 PRESS = 0.0
- Etot = -199.4148 EKtot = 33.3876 EPtot = -232.8024
- BOND = 10.6981 ANGLE = 24.4830 DIHED = 26.8638
- 1-4 NB = 5.4584 1-4 EEL = -93.5891 VDWAALS = 0.4535
- EELEC = -207.1701 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.249253 -0.433875 -1.336936
- | RE_POSITION Moving by -0.269455 1.177189 0.804894
- | RE_POSITION Moving by 1.362736 0.255207 -1.981368
- | RE_POSITION Moving by 0.203625 -0.199669 -0.186284
- | RE_POSITION Moving by -2.077706 0.069403 -3.081105
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 348.18 PRESS = 0.0
- Etot = -181.8941 EKtot = 40.1307 EPtot = -222.0248
- BOND = 9.5126 ANGLE = 27.4108 DIHED = 22.8436
- 1-4 NB = 7.8546 1-4 EEL = -97.3069 VDWAALS = 0.9140
- EELEC = -193.2534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.290818 -1.176239 -2.914185
- | RE_POSITION Moving by 0.881663 0.444673 0.614485
- | RE_POSITION Moving by -0.901286 0.558620 -0.592624
- | RE_POSITION Moving by -2.746643 0.519683 -0.702675
- | RE_POSITION Moving by -0.630666 0.147896 -0.241503
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 286.39 PRESS = 0.0
- Etot = -195.9473 EKtot = 33.0090 EPtot = -228.9563
- BOND = 7.6915 ANGLE = 20.6187 DIHED = 28.4096
- 1-4 NB = 7.4254 1-4 EEL = -93.8441 VDWAALS = -1.0029
- EELEC = -198.2544 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.531183 -1.309689 0.382406
- | RE_POSITION Moving by -1.230060 -1.810885 -1.070019
- | RE_POSITION Moving by -1.650662 0.706278 -0.417759
- | RE_POSITION Moving by -2.978710 -1.095245 2.320257
- | RE_POSITION Moving by 1.312814 0.998898 1.247950
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 230.10 PRESS = 0.0
- Etot = -196.6405 EKtot = 26.5206 EPtot = -223.1611
- BOND = 7.5567 ANGLE = 33.1332 DIHED = 26.3040
- 1-4 NB = 8.5915 1-4 EEL = -87.2135 VDWAALS = 3.6945
- EELEC = -215.2275 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.474816 1.030355 -0.142925
- | RE_POSITION Moving by -0.218149 0.453430 -0.852226
- | RE_POSITION Moving by 1.799330 -1.360044 3.319978
- | RE_POSITION Moving by 0.018430 0.744979 -0.491820
- | RE_POSITION Moving by -2.318227 0.580530 -0.885793
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 313.87 PRESS = 0.0
- Etot = -191.6544 EKtot = 36.1761 EPtot = -227.8305
- BOND = 8.6686 ANGLE = 27.4507 DIHED = 29.2667
- 1-4 NB = 6.0721 1-4 EEL = -102.6639 VDWAALS = 2.8616
- EELEC = -199.4864 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.824576 -2.253089 -1.575819
- | RE_POSITION Moving by 0.873849 -0.317705 -2.525647
- | RE_POSITION Moving by -0.752050 0.411672 -2.414371
- | RE_POSITION Moving by -2.293040 0.806297 -1.336252
- | RE_POSITION Moving by 0.972796 0.880278 -1.401067
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 266.33 PRESS = 0.0
- Etot = -191.7730 EKtot = 30.6964 EPtot = -222.4694
- BOND = 6.7040 ANGLE = 30.8690 DIHED = 30.4887
- 1-4 NB = 6.4689 1-4 EEL = -97.9336 VDWAALS = 0.4185
- EELEC = -199.4850 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.254727 -0.454528 0.759782
- | RE_POSITION Moving by -1.168923 0.225788 0.604224
- | RE_POSITION Moving by 0.884955 0.094872 -1.654566
- | RE_POSITION Moving by 0.090729 -0.431966 -0.067202
- | RE_POSITION Moving by -0.177986 0.128001 -0.506760
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 283.01 PRESS = 0.0
- Etot = -195.6775 EKtot = 32.6188 EPtot = -228.2962
- BOND = 10.4665 ANGLE = 22.6421 DIHED = 26.4388
- 1-4 NB = 7.5451 1-4 EEL = -102.7890 VDWAALS = 1.9001
- EELEC = -194.4999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.946288 -0.612969 1.287548
- | RE_POSITION Moving by 2.892610 -2.006549 0.291203
- | RE_POSITION Moving by 1.498546 1.310027 1.300464
- | RE_POSITION Moving by 0.619459 -1.052885 0.842327
- | RE_POSITION Moving by -1.413742 3.217731 -1.608096
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 239.46 PRESS = 0.0
- Etot = -193.8840 EKtot = 27.5991 EPtot = -221.4831
- BOND = 8.4021 ANGLE = 29.0516 DIHED = 32.4992
- 1-4 NB = 9.0773 1-4 EEL = -102.6954 VDWAALS = 3.8017
- EELEC = -201.6196 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.099832 0.927721 -1.068333
- | RE_POSITION Moving by 1.052299 -1.294034 -2.514901
- | RE_POSITION Moving by -0.122620 0.144085 0.049400
- | RE_POSITION Moving by -1.583324 -1.324197 -0.484450
- | RE_POSITION Moving by 0.185654 0.471839 -0.914447
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 294.57 PRESS = 0.0
- Etot = -197.6827 EKtot = 33.9516 EPtot = -231.6343
- BOND = 5.3273 ANGLE = 21.1889 DIHED = 26.3053
- 1-4 NB = 9.9240 1-4 EEL = -90.0070 VDWAALS = -0.4795
- EELEC = -203.8932 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.735943 -0.042454 -2.595606
- | RE_POSITION Moving by 0.070077 -3.174642 -0.157175
- | RE_POSITION Moving by 3.372030 -1.568306 -1.269170
- | RE_POSITION Moving by 2.326630 -0.666167 -1.346598
- | RE_POSITION Moving by -0.663029 0.673131 -0.733535
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 274.86 PRESS = 0.0
- Etot = -195.8695 EKtot = 31.6793 EPtot = -227.5488
- BOND = 6.4349 ANGLE = 25.5328 DIHED = 30.4088
- 1-4 NB = 7.3019 1-4 EEL = -91.4280 VDWAALS = -1.7794
- EELEC = -204.0198 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.432481 1.183197 -0.806807
- | RE_POSITION Moving by 0.422430 0.722840 -0.120555
- | RE_POSITION Moving by -0.450514 1.100049 1.022068
- | RE_POSITION Moving by -0.788428 0.277438 0.523927
- | RE_POSITION Moving by 2.299956 0.555490 0.966640
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 289.68 PRESS = 0.0
- Etot = -196.7756 EKtot = 33.3880 EPtot = -230.1636
- BOND = 7.4022 ANGLE = 24.3135 DIHED = 27.3731
- 1-4 NB = 7.8015 1-4 EEL = -96.8579 VDWAALS = -2.1509
- EELEC = -198.0450 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.648370 -1.595807 -2.740671
- | RE_POSITION Moving by 0.500864 -2.211602 0.358801
- | RE_POSITION Moving by 1.049768 -2.343427 -0.487318
- | RE_POSITION Moving by 0.255513 -0.579143 -0.324093
- | RE_POSITION Moving by 0.742175 -0.264473 -1.790689
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 263.27 PRESS = 0.0
- Etot = -204.0713 EKtot = 30.3438 EPtot = -234.4151
- BOND = 9.3066 ANGLE = 20.6830 DIHED = 31.5715
- 1-4 NB = 6.4183 1-4 EEL = -107.5579 VDWAALS = -4.0225
- EELEC = -190.8141 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.508590 0.786542 -1.405823
- | RE_POSITION Moving by -1.061377 0.756167 2.256723
- | RE_POSITION Moving by -0.869778 0.802978 2.181128
- | RE_POSITION Moving by -0.143833 1.637681 -1.063379
- | RE_POSITION Moving by -1.819153 1.222529 1.669685
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 267.93 PRESS = 0.0
- Etot = -190.1718 EKtot = 30.8809 EPtot = -221.0527
- BOND = 8.3804 ANGLE = 30.5212 DIHED = 30.3480
- 1-4 NB = 7.4799 1-4 EEL = -93.5530 VDWAALS = 6.8373
- EELEC = -211.0665 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.614325 2.209327 2.935291
- | RE_POSITION Moving by 1.767178 -2.267627 2.374352
- | RE_POSITION Moving by 0.985453 1.755355 -1.545444
- | RE_POSITION Moving by 3.634998 0.912054 -1.426997
- | RE_POSITION Moving by 1.532194 2.691288 0.344972
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 326.15 PRESS = 0.0
- Etot = -187.9170 EKtot = 37.5912 EPtot = -225.5082
- BOND = 12.4382 ANGLE = 22.7094 DIHED = 28.2226
- 1-4 NB = 7.5030 1-4 EEL = -95.4838 VDWAALS = -1.8390
- EELEC = -199.0585 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.660914 1.087436 0.316190
- | RE_POSITION Moving by -1.224978 -0.288740 -1.274036
- | RE_POSITION Moving by -0.921844 -1.709669 -0.745587
- | RE_POSITION Moving by -1.253966 0.181768 0.127102
- | RE_POSITION Moving by -0.922493 -0.570559 0.812095
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 272.69 PRESS = 0.0
- Etot = -203.0984 EKtot = 31.4296 EPtot = -234.5280
- BOND = 7.1477 ANGLE = 21.7592 DIHED = 28.1187
- 1-4 NB = 6.9886 1-4 EEL = -95.6487 VDWAALS = 0.2800
- EELEC = -203.1735 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.667933 -1.262537 1.171127
- | RE_POSITION Moving by 1.407533 -0.995951 3.369464
- | RE_POSITION Moving by 1.511298 2.337283 1.284950
- | RE_POSITION Moving by -0.882797 -0.999035 -0.810343
- | RE_POSITION Moving by -0.270271 -0.790192 -0.206147
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 280.36 PRESS = 0.0
- Etot = -191.7902 EKtot = 32.3130 EPtot = -224.1032
- BOND = 7.4486 ANGLE = 23.0467 DIHED = 31.7170
- 1-4 NB = 6.8809 1-4 EEL = -91.8708 VDWAALS = -1.7159
- EELEC = -199.6096 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.211832 1.342735 -0.527027
- | RE_POSITION Moving by 0.598481 -0.946798 2.868278
- | RE_POSITION Moving by 0.343576 0.469382 -0.300405
- | RE_POSITION Moving by 1.077215 -1.934504 0.949296
- | RE_POSITION Moving by -1.107235 0.872941 -0.688097
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 292.08 PRESS = 0.0
- Etot = -189.4958 EKtot = 33.6640 EPtot = -223.1598
- BOND = 10.3745 ANGLE = 29.5286 DIHED = 29.7286
- 1-4 NB = 7.3590 1-4 EEL = -102.2547 VDWAALS = 4.0088
- EELEC = -201.9046 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.184605 -2.665741 -0.242521
- | RE_POSITION Moving by -1.846224 -0.027047 -1.349947
- | RE_POSITION Moving by -2.127992 1.283263 0.452660
- | RE_POSITION Moving by -0.739083 1.062494 0.814547
- | RE_POSITION Moving by -1.192218 2.451279 -2.228641
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 333.02 PRESS = 0.0
- Etot = -186.2663 EKtot = 38.3830 EPtot = -224.6493
- BOND = 8.7820 ANGLE = 24.0451 DIHED = 25.9685
- 1-4 NB = 5.5420 1-4 EEL = -93.8910 VDWAALS = -1.5089
- EELEC = -193.5869 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.268833 0.741466 -0.501912
- | RE_POSITION Moving by -0.667713 -1.856013 0.463297
- | RE_POSITION Moving by 0.476991 1.014157 1.102058
- | RE_POSITION Moving by 1.179853 -0.273816 1.120347
- | RE_POSITION Moving by 1.234356 0.698817 -0.106629
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 213.99 PRESS = 0.0
- Etot = -201.0503 EKtot = 24.6637 EPtot = -225.7140
- BOND = 7.8601 ANGLE = 24.0050 DIHED = 31.3685
- 1-4 NB = 6.4280 1-4 EEL = -94.6185 VDWAALS = -1.2409
- EELEC = -199.5162 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.825029 1.190647 -0.949174
- | RE_POSITION Moving by 0.052348 -0.572542 -0.430626
- | RE_POSITION Moving by 1.206609 -2.246976 -0.214792
- | RE_POSITION Moving by 0.836264 -0.718132 -0.462241
- | RE_POSITION Moving by 0.592418 2.317469 1.381413
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 262.56 PRESS = 0.0
- Etot = -190.9561 EKtot = 30.2617 EPtot = -221.2178
- BOND = 11.0809 ANGLE = 27.9625 DIHED = 26.4954
- 1-4 NB = 7.8424 1-4 EEL = -93.8683 VDWAALS = -2.6900
- EELEC = -198.0408 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.814203 -0.603144 -0.104484
- | RE_POSITION Moving by -2.025158 1.785487 0.139683
- | RE_POSITION Moving by -0.262714 -1.235168 1.758325
- | RE_POSITION Moving by 1.019226 -0.521541 -2.510034
- | RE_POSITION Moving by 3.364107 -2.307959 -1.411526
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 261.82 PRESS = 0.0
- Etot = -197.0752 EKtot = 30.1769 EPtot = -227.2521
- BOND = 5.2527 ANGLE = 30.4259 DIHED = 25.3754
- 1-4 NB = 8.2894 1-4 EEL = -91.2184 VDWAALS = 2.1919
- EELEC = -207.5689 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.605793 -1.022589 1.181889
- | RE_POSITION Moving by 1.349745 -0.128457 1.732116
- | RE_POSITION Moving by 1.560556 1.651569 1.012369
- | RE_POSITION Moving by 0.361821 -1.140887 1.972674
- | RE_POSITION Moving by 3.139383 0.357722 0.238324
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 296.28 PRESS = 0.0
- Etot = -190.4757 EKtot = 34.1478 EPtot = -224.6235
- BOND = 5.9044 ANGLE = 29.6339 DIHED = 28.6080
- 1-4 NB = 6.9400 1-4 EEL = -102.1899 VDWAALS = 2.1740
- EELEC = -195.6940 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.788730 -0.447503 3.622940
- | RE_POSITION Moving by -0.257592 -0.155698 1.149436
- | RE_POSITION Moving by 1.166415 -0.066054 1.269003
- | RE_POSITION Moving by 1.277966 1.214178 -0.194572
- | RE_POSITION Moving by 0.507113 -1.018397 0.718995
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 295.63 PRESS = 0.0
- Etot = -192.1611 EKtot = 34.0734 EPtot = -226.2345
- BOND = 5.5490 ANGLE = 26.5284 DIHED = 28.6881
- 1-4 NB = 6.6004 1-4 EEL = -101.9609 VDWAALS = 2.9562
- EELEC = -194.5957 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.260010 -0.281255 -0.029165
- | RE_POSITION Moving by -2.125288 2.013207 0.063260
- | RE_POSITION Moving by 1.315984 -0.329406 0.776353
- | RE_POSITION Moving by -0.556941 -1.133370 1.520325
- | RE_POSITION Moving by -1.270135 0.175296 -0.825353
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 308.00 PRESS = 0.0
- Etot = -196.3467 EKtot = 35.4991 EPtot = -231.8458
- BOND = 5.1589 ANGLE = 25.5763 DIHED = 28.0658
- 1-4 NB = 5.3183 1-4 EEL = -101.2016 VDWAALS = -2.1312
- EELEC = -192.6322 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.044934 -0.756269 0.004984
- | RE_POSITION Moving by -1.849054 -2.346225 -1.204290
- | RE_POSITION Moving by -2.502246 -0.197596 0.882447
- | RE_POSITION Moving by 2.123019 0.777948 1.253309
- | RE_POSITION Moving by -0.483187 -0.888270 0.489203
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 255.98 PRESS = 0.0
- Etot = -198.7550 EKtot = 29.5040 EPtot = -228.2591
- BOND = 13.1975 ANGLE = 25.5027 DIHED = 34.3852
- 1-4 NB = 6.3143 1-4 EEL = -112.5022 VDWAALS = 4.3835
- EELEC = -199.5402 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.446850 0.581508 -0.031934
- | RE_POSITION Moving by -1.805476 0.895814 0.288462
- | RE_POSITION Moving by -1.336471 0.015630 -0.501177
- | RE_POSITION Moving by 1.183614 -0.140340 0.689572
- | RE_POSITION Moving by -3.922985 -1.682072 1.546917
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 321.77 PRESS = 0.0
- Etot = -190.3140 EKtot = 37.0864 EPtot = -227.4004
- BOND = 7.4071 ANGLE = 24.5477 DIHED = 28.9004
- 1-4 NB = 6.9943 1-4 EEL = -101.2636 VDWAALS = -3.5073
- EELEC = -190.4789 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.159048 -2.936127 0.410840
- | RE_POSITION Moving by -1.517515 -2.532549 0.936559
- | RE_POSITION Moving by 0.511246 -0.907877 2.268996
- | RE_POSITION Moving by -0.352310 -0.142465 -0.466954
- | RE_POSITION Moving by -0.463312 -0.460308 -1.218873
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 352.27 PRESS = 0.0
- Etot = -198.2289 EKtot = 40.6021 EPtot = -238.8310
- BOND = 5.5744 ANGLE = 14.1347 DIHED = 25.1101
- 1-4 NB = 7.9062 1-4 EEL = -85.2653 VDWAALS = -1.7674
- EELEC = -204.5236 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.895884 -0.447024 -1.701304
- | RE_POSITION Moving by -0.968507 -0.476136 -0.235386
- | RE_POSITION Moving by -2.012633 3.090026 -1.543233
- | RE_POSITION Moving by 0.269179 0.977805 1.218429
- | RE_POSITION Moving by -0.379190 -1.104299 0.300448
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 233.05 PRESS = 0.0
- Etot = -199.9830 EKtot = 26.8608 EPtot = -226.8438
- BOND = 9.5037 ANGLE = 26.8567 DIHED = 29.9298
- 1-4 NB = 8.6169 1-4 EEL = -99.5944 VDWAALS = -1.8379
- EELEC = -200.3184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.475168 1.291095 2.354948
- | RE_POSITION Moving by -0.553614 -1.051715 0.047635
- | RE_POSITION Moving by -0.120218 -0.386841 -0.866944
- | RE_POSITION Moving by 0.628953 0.203186 -1.875926
- | RE_POSITION Moving by 1.240679 -1.187231 -2.489325
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 272.76 PRESS = 0.0
- Etot = -192.8922 EKtot = 31.4373 EPtot = -224.3295
- BOND = 7.3124 ANGLE = 28.0178 DIHED = 25.2151
- 1-4 NB = 8.7471 1-4 EEL = -95.2801 VDWAALS = 2.6884
- EELEC = -201.0303 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.203846 1.034741 -2.125119
- | RE_POSITION Moving by 1.839054 -0.836741 -0.888349
- | RE_POSITION Moving by -0.235421 -0.337430 -0.646484
- | RE_POSITION Moving by 1.201187 -0.282332 0.581877
- | RE_POSITION Moving by -2.170001 1.434821 -0.784139
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 374.16 PRESS = 0.0
- Etot = -182.6530 EKtot = 43.1241 EPtot = -225.7771
- BOND = 9.4019 ANGLE = 28.4283 DIHED = 31.2315
- 1-4 NB = 6.2099 1-4 EEL = -95.9624 VDWAALS = 3.3292
- EELEC = -208.4155 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.168640 2.587153 -0.842102
- | RE_POSITION Moving by 2.411573 0.288750 -1.570630
- | RE_POSITION Moving by -1.899338 -1.946261 -0.375455
- | RE_POSITION Moving by 1.289827 -0.801549 0.800947
- | RE_POSITION Moving by -1.118677 -0.636905 1.724187
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 268.27 PRESS = 0.0
- Etot = -196.8593 EKtot = 30.9197 EPtot = -227.7790
- BOND = 10.4210 ANGLE = 18.8927 DIHED = 29.2386
- 1-4 NB = 7.0514 1-4 EEL = -92.9254 VDWAALS = -0.8785
- EELEC = -199.5789 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.136700 -0.496490 2.882450
- | RE_POSITION Moving by 1.560921 0.704778 -0.196123
- | RE_POSITION Moving by 1.122303 -2.560097 -0.086484
- | RE_POSITION Moving by 0.582954 0.060709 1.209191
- | RE_POSITION Moving by -2.111344 0.026130 1.527086
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 328.57 PRESS = 0.0
- Etot = -180.1342 EKtot = 37.8701 EPtot = -218.0043
- BOND = 9.6221 ANGLE = 28.4969 DIHED = 35.8356
- 1-4 NB = 7.7559 1-4 EEL = -94.9703 VDWAALS = 2.2006
- EELEC = -206.9452 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.223599 -0.308192 -0.024814
- | RE_POSITION Moving by 1.197889 -0.679755 -2.158344
- | RE_POSITION Moving by 0.083933 0.992576 -0.119000
- | RE_POSITION Moving by -0.362786 1.721860 0.210138
- | RE_POSITION Moving by -0.495720 1.298838 0.162653
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 270.97 PRESS = 0.0
- Etot = -204.6794 EKtot = 31.2315 EPtot = -235.9109
- BOND = 11.1666 ANGLE = 16.8454 DIHED = 29.8947
- 1-4 NB = 7.9408 1-4 EEL = -96.5596 VDWAALS = -0.2117
- EELEC = -204.9871 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.942563 1.109499 0.150524
- | RE_POSITION Moving by 0.064187 -1.935453 1.690656
- | RE_POSITION Moving by 3.679314 -3.156765 0.345927
- | RE_POSITION Moving by 1.765560 0.354200 1.194444
- | RE_POSITION Moving by -0.000818 0.084517 -0.233615
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 229.12 PRESS = 0.0
- Etot = -197.7721 EKtot = 26.4076 EPtot = -224.1797
- BOND = 8.3809 ANGLE = 27.9255 DIHED = 24.9967
- 1-4 NB = 8.2221 1-4 EEL = -96.8854 VDWAALS = -3.1315
- EELEC = -193.6879 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.996355 -0.859739 -0.721035
- | RE_POSITION Moving by 0.018923 0.328917 0.744911
- | RE_POSITION Moving by 2.651380 0.279371 -0.019884
- | RE_POSITION Moving by 1.358647 0.647830 -0.512431
- | RE_POSITION Moving by -2.147698 2.500171 0.816623
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 299.96 PRESS = 0.0
- Etot = -178.9212 EKtot = 34.5721 EPtot = -213.4933
- BOND = 6.1852 ANGLE = 26.6312 DIHED = 35.9495
- 1-4 NB = 9.7797 1-4 EEL = -92.6005 VDWAALS = 2.3871
- EELEC = -201.8255 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.707843 1.064491 -0.254930
- | RE_POSITION Moving by -2.906641 -0.908879 0.274896
- | RE_POSITION Moving by -0.651629 -1.008283 1.624575
- | RE_POSITION Moving by 0.333110 -2.275877 -0.206583
- | RE_POSITION Moving by -0.899498 0.016450 2.418680
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 330.01 PRESS = 0.0
- Etot = -188.1299 EKtot = 38.0362 EPtot = -226.1660
- BOND = 9.2057 ANGLE = 25.7149 DIHED = 30.8527
- 1-4 NB = 7.0594 1-4 EEL = -92.3838 VDWAALS = 1.8727
- EELEC = -208.4877 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.337158 0.533284 -3.127840
- | RE_POSITION Moving by 0.446922 1.922193 -1.733486
- | RE_POSITION Moving by 0.073261 0.674179 0.053711
- | RE_POSITION Moving by -2.404988 -0.704575 -0.473540
- | RE_POSITION Moving by 1.655384 -2.124135 0.042817
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 248.25 PRESS = 0.0
- Etot = -190.3294 EKtot = 28.6129 EPtot = -218.9423
- BOND = 12.9990 ANGLE = 26.3371 DIHED = 25.3625
- 1-4 NB = 7.8659 1-4 EEL = -108.6455 VDWAALS = 0.8393
- EELEC = -183.7006 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.224877 1.539586 -1.907665
- | RE_POSITION Moving by -0.317189 -1.620826 -1.525841
- | RE_POSITION Moving by -0.894914 -1.829344 -0.495728
- | RE_POSITION Moving by 0.087033 1.364400 -2.412997
- | RE_POSITION Moving by -0.108363 2.110974 -0.453479
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 313.77 PRESS = 0.0
- Etot = -175.3820 EKtot = 36.1641 EPtot = -211.5462
- BOND = 10.0065 ANGLE = 35.1592 DIHED = 28.7559
- 1-4 NB = 8.1801 1-4 EEL = -88.0002 VDWAALS = 3.8321
- EELEC = -209.4798 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.424420 0.097233 -1.757262
- | RE_POSITION Moving by -1.134914 1.092403 -1.223617
- | RE_POSITION Moving by 0.193376 0.138072 0.588898
- | RE_POSITION Moving by -1.248498 0.221111 0.732785
- | RE_POSITION Moving by 0.444261 0.673890 -0.119362
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 378.59 PRESS = 0.0
- Etot = -172.4118 EKtot = 43.6353 EPtot = -216.0471
- BOND = 12.5011 ANGLE = 26.8339 DIHED = 30.5132
- 1-4 NB = 7.0763 1-4 EEL = -94.3878 VDWAALS = 3.4099
- EELEC = -201.9935 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.169618 0.487511 -0.917212
- | RE_POSITION Moving by 1.262123 2.182988 2.101932
- | RE_POSITION Moving by 2.379951 3.109850 2.545408
- | RE_POSITION Moving by 1.960995 3.052002 0.838745
- | RE_POSITION Moving by -1.911273 -1.052602 -1.219924
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 294.87 PRESS = 0.0
- Etot = -188.2377 EKtot = 33.9864 EPtot = -222.2241
- BOND = 12.6067 ANGLE = 23.4114 DIHED = 28.3289
- 1-4 NB = 6.7225 1-4 EEL = -106.6219 VDWAALS = -2.8451
- EELEC = -183.8266 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.706026 -1.478960 -1.185123
- | RE_POSITION Moving by -2.987632 -1.833565 -1.928453
- | RE_POSITION Moving by 0.393860 1.270200 0.231180
- | RE_POSITION Moving by 0.940641 0.039131 -0.988411
- | RE_POSITION Moving by -1.138162 0.103097 -1.425378
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 338.30 PRESS = 0.0
- Etot = -187.4819 EKtot = 38.9920 EPtot = -226.4739
- BOND = 9.8341 ANGLE = 17.2444 DIHED = 29.6902
- 1-4 NB = 7.8832 1-4 EEL = -99.4661 VDWAALS = -1.7860
- EELEC = -189.8737 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.772214 -0.730566 -1.014332
- | RE_POSITION Moving by 0.003355 0.180778 -0.788692
- | RE_POSITION Moving by 3.009256 1.346630 2.097034
- | RE_POSITION Moving by -2.182097 4.146598 -0.141842
- | RE_POSITION Moving by -0.584098 1.312397 -2.511120
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 354.77 PRESS = 0.0
- Etot = -183.4700 EKtot = 40.8894 EPtot = -224.3594
- BOND = 17.8902 ANGLE = 19.0195 DIHED = 27.6103
- 1-4 NB = 5.1318 1-4 EEL = -102.3216 VDWAALS = -2.7801
- EELEC = -188.9094 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.041265 -0.206398 -0.764240
- | RE_POSITION Moving by 0.266522 1.366624 -0.864534
- | RE_POSITION Moving by -1.373244 1.077648 0.127867
- | RE_POSITION Moving by -0.922536 0.900099 -1.169803
- | RE_POSITION Moving by -1.600302 -3.249667 -1.367216
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 395.78 PRESS = 0.0
- Etot = -171.8536 EKtot = 45.6165 EPtot = -217.4701
- BOND = 12.4894 ANGLE = 30.5998 DIHED = 21.8689
- 1-4 NB = 9.3118 1-4 EEL = -101.3638 VDWAALS = 1.3056
- EELEC = -191.6817 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.608542 -0.165657 -1.970505
- | RE_POSITION Moving by -1.474011 -1.204896 0.083183
- | RE_POSITION Moving by 0.863672 -1.506389 -1.364472
- | RE_POSITION Moving by 0.649941 1.326888 1.578605
- | RE_POSITION Moving by 1.844224 2.344543 4.399575
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 239.63 PRESS = 0.0
- Etot = -193.6904 EKtot = 27.6186 EPtot = -221.3090
- BOND = 8.4825 ANGLE = 27.5322 DIHED = 30.9273
- 1-4 NB = 6.9811 1-4 EEL = -96.3843 VDWAALS = 0.7613
- EELEC = -199.6090 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.985001 2.079757 1.961103
- | RE_POSITION Moving by -0.037672 1.091689 1.144187
- | RE_POSITION Moving by -0.738065 0.033155 -0.160065
- | RE_POSITION Moving by -0.802022 0.970112 0.602094
- | RE_POSITION Moving by 3.150882 2.512493 -0.299638
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 345.77 PRESS = 0.0
- Etot = -183.3642 EKtot = 39.8529 EPtot = -223.2171
- BOND = 5.6708 ANGLE = 25.9507 DIHED = 31.8242
- 1-4 NB = 5.7994 1-4 EEL = -93.7042 VDWAALS = 2.9602
- EELEC = -201.7181 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.229988 0.076041 -1.087072
- | RE_POSITION Moving by 1.075692 0.082407 -0.546457
- | RE_POSITION Moving by -1.791612 -1.177163 0.662035
- | RE_POSITION Moving by -2.557953 -2.188230 -0.809662
- | RE_POSITION Moving by -0.423314 -1.167127 0.824179
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 374.41 PRESS = 0.0
- Etot = -180.2553 EKtot = 43.1529 EPtot = -223.4082
- BOND = 12.8633 ANGLE = 27.5788 DIHED = 32.3432
- 1-4 NB = 7.2988 1-4 EEL = -92.4682 VDWAALS = 4.6765
- EELEC = -215.7005 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.768334 -0.680462 -1.247137
- | RE_POSITION Moving by -2.880581 -2.236247 -1.095690
- | RE_POSITION Moving by -2.981870 -2.014060 -3.718270
- | RE_POSITION Moving by 0.147102 0.318720 0.832734
- | RE_POSITION Moving by -0.465738 -1.011703 3.012058
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 327.28 PRESS = 0.0
- Etot = -187.7756 EKtot = 37.7210 EPtot = -225.4966
- BOND = 10.1966 ANGLE = 23.1672 DIHED = 31.8442
- 1-4 NB = 6.6581 1-4 EEL = -96.1482 VDWAALS = -1.1776
- EELEC = -200.0368 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.938378 -0.169933 0.922287
- | RE_POSITION Moving by -0.072477 1.285025 -0.269585
- | RE_POSITION Moving by 0.269440 1.909382 -0.494299
- | RE_POSITION Moving by -1.399302 0.206700 0.244102
- | RE_POSITION Moving by 0.541582 -0.919368 0.427970
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 287.94 PRESS = 0.0
- Etot = -185.0500 EKtot = 33.1868 EPtot = -218.2368
- BOND = 10.1221 ANGLE = 23.8056 DIHED = 28.7947
- 1-4 NB = 8.6984 1-4 EEL = -89.6521 VDWAALS = 2.8276
- EELEC = -202.8330 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.836032 0.976445 0.026105
- | RE_POSITION Moving by -0.079126 -1.609836 0.408274
- | RE_POSITION Moving by 0.581956 -3.463953 -1.371151
- | RE_POSITION Moving by 0.215010 0.889191 1.185070
- | RE_POSITION Moving by 2.152162 0.953392 0.352307
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 290.14 PRESS = 0.0
- Etot = -185.4743 EKtot = 33.4406 EPtot = -218.9148
- BOND = 14.7104 ANGLE = 22.6964 DIHED = 26.9817
- 1-4 NB = 9.3407 1-4 EEL = -94.5439 VDWAALS = 2.1897
- EELEC = -200.2899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.574005 0.016098 -1.669379
- | RE_POSITION Moving by 1.303295 0.078629 -0.513844
- | RE_POSITION Moving by 0.802728 0.607820 -2.613055
- | RE_POSITION Moving by 2.606414 1.639704 -2.376169
- | RE_POSITION Moving by -0.787882 0.969886 -1.512229
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 321.55 PRESS = 0.0
- Etot = -177.6095 EKtot = 37.0606 EPtot = -214.6701
- BOND = 11.3999 ANGLE = 31.6742 DIHED = 30.4484
- 1-4 NB = 8.9286 1-4 EEL = -87.1447 VDWAALS = 0.4984
- EELEC = -210.4749 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.125802 1.018398 -0.048959
- | RE_POSITION Moving by 1.184392 1.573518 2.037294
- | RE_POSITION Moving by 1.497087 0.405250 1.041071
- | RE_POSITION Moving by 0.508379 -0.391691 -0.774711
- | RE_POSITION Moving by -0.201440 -0.130043 0.130048
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 346.35 PRESS = 0.0
- Etot = -186.6944 EKtot = 39.9190 EPtot = -226.6134
- BOND = 8.3377 ANGLE = 25.2787 DIHED = 24.6340
- 1-4 NB = 8.6725 1-4 EEL = -104.3658 VDWAALS = -1.7895
- EELEC = -187.3809 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.254028 0.986594 1.823253
- | RE_POSITION Moving by -2.203332 0.136602 1.233711
- | RE_POSITION Moving by 1.298979 -1.667997 -0.957955
- | RE_POSITION Moving by 0.814124 -2.446931 -0.085483
- | RE_POSITION Moving by 0.113736 -0.111500 -0.095742
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 325.39 PRESS = 0.0
- Etot = -186.5054 EKtot = 37.5039 EPtot = -224.0093
- BOND = 9.3577 ANGLE = 20.5432 DIHED = 36.1460
- 1-4 NB = 10.3184 1-4 EEL = -97.8962 VDWAALS = -0.9576
- EELEC = -201.5208 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.212453 -0.414008 -0.763533
- | RE_POSITION Moving by -0.034163 -1.567905 -1.365536
- | RE_POSITION Moving by -0.990626 -0.854782 -1.766851
- | RE_POSITION Moving by -1.953285 0.428346 -0.235102
- | RE_POSITION Moving by 2.049988 -1.853208 3.461308
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 286.49 PRESS = 0.0
- Etot = -190.7698 EKtot = 33.0205 EPtot = -223.7904
- BOND = 11.2939 ANGLE = 26.5151 DIHED = 26.9159
- 1-4 NB = 7.5256 1-4 EEL = -91.6858 VDWAALS = 0.3319
- EELEC = -204.6871 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.081593 -1.331166 0.025808
- | RE_POSITION Moving by 2.167262 -0.685750 1.083079
- | RE_POSITION Moving by -1.374659 -0.956215 1.544334
- | RE_POSITION Moving by -2.963832 0.856116 -0.947753
- | RE_POSITION Moving by -1.976498 -0.263035 2.857882
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 275.24 PRESS = 0.0
- Etot = -183.9725 EKtot = 31.7235 EPtot = -215.6960
- BOND = 5.8242 ANGLE = 30.3612 DIHED = 32.3963
- 1-4 NB = 6.7725 1-4 EEL = -93.2847 VDWAALS = 1.0300
- EELEC = -198.7956 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.734727 0.644789 -1.045940
- | RE_POSITION Moving by 0.929133 2.907898 -1.692894
- | RE_POSITION Moving by -0.034640 1.438286 1.355548
- | RE_POSITION Moving by 0.372791 -0.061810 -1.751801
- | RE_POSITION Moving by 1.364988 1.726483 -3.588996
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 303.86 PRESS = 0.0
- Etot = -183.7694 EKtot = 35.0222 EPtot = -218.7916
- BOND = 9.2681 ANGLE = 23.0943 DIHED = 35.8685
- 1-4 NB = 9.8754 1-4 EEL = -90.7652 VDWAALS = 2.8135
- EELEC = -208.9461 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.916186 1.234552 -3.001810
- | RE_POSITION Moving by -0.541285 1.261681 -1.257399
- | RE_POSITION Moving by 0.993656 1.243542 0.757894
- | RE_POSITION Moving by -0.051949 1.695835 -0.782478
- | RE_POSITION Moving by 0.311643 2.123578 -0.542339
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 320.00 PRESS = 0.0
- Etot = -187.6063 EKtot = 36.8826 EPtot = -224.4889
- BOND = 8.8272 ANGLE = 29.7066 DIHED = 29.8535
- 1-4 NB = 5.0764 1-4 EEL = -103.0537 VDWAALS = -2.6559
- EELEC = -192.2430 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.644900 1.445675 0.649801
- | RE_POSITION Moving by 0.822185 1.283419 0.024257
- | RE_POSITION Moving by -0.193806 -1.771713 0.565680
- | RE_POSITION Moving by -0.377552 -0.480181 2.027015
- | RE_POSITION Moving by -2.079812 1.296771 -2.315715
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 315.75 PRESS = 0.0
- Etot = -187.9625 EKtot = 36.3924 EPtot = -224.3549
- BOND = 9.3569 ANGLE = 35.8112 DIHED = 24.6858
- 1-4 NB = 7.1919 1-4 EEL = -103.4556 VDWAALS = -2.5041
- EELEC = -195.4410 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.602834 0.240141 0.299935
- | RE_POSITION Moving by 1.637501 1.381055 -0.251757
- | RE_POSITION Moving by 1.445640 1.855188 -2.165421
- | RE_POSITION Moving by 2.914289 -1.629616 -4.179593
- | RE_POSITION Moving by -0.166789 -0.695846 -3.085666
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 380.50 PRESS = 0.0
- Etot = -181.6793 EKtot = 43.8553 EPtot = -225.5346
- BOND = 2.7518 ANGLE = 26.1871 DIHED = 26.0022
- 1-4 NB = 10.1497 1-4 EEL = -99.0711 VDWAALS = 0.2854
- EELEC = -191.8397 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.624492 -0.554940 1.084414
- | RE_POSITION Moving by -0.077185 1.477253 -0.863672
- | RE_POSITION Moving by 0.824608 -1.343548 0.591764
- | RE_POSITION Moving by -1.702236 -0.758625 -3.513357
- | RE_POSITION Moving by -1.213950 -0.988281 1.463570
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 306.81 PRESS = 0.0
- Etot = -193.2648 EKtot = 35.3617 EPtot = -228.6265
- BOND = 8.4094 ANGLE = 23.5375 DIHED = 29.7546
- 1-4 NB = 7.1840 1-4 EEL = -95.8851 VDWAALS = -3.4375
- EELEC = -198.1895 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.695605 -2.473328 -1.053880
- | RE_POSITION Moving by 0.591205 -0.057544 -2.365715
- | RE_POSITION Moving by -0.991399 0.267576 -1.147156
- | RE_POSITION Moving by 1.469267 3.169204 -0.125411
- | RE_POSITION Moving by -0.780676 -1.500326 0.965311
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 322.62 PRESS = 0.0
- Etot = -172.5035 EKtot = 37.1845 EPtot = -209.6880
- BOND = 10.1705 ANGLE = 33.2103 DIHED = 33.2898
- 1-4 NB = 6.9654 1-4 EEL = -96.6419 VDWAALS = 1.6531
- EELEC = -198.3352 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.685803 -0.715042 -0.396793
- | RE_POSITION Moving by 0.637603 -1.697096 0.646391
- | RE_POSITION Moving by -1.091920 -0.909220 1.624888
- | RE_POSITION Moving by 2.146636 -0.435255 4.144479
- | RE_POSITION Moving by -0.236889 -0.162896 3.093498
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 283.06 PRESS = 0.0
- Etot = -194.8614 EKtot = 32.6245 EPtot = -227.4860
- BOND = 9.9896 ANGLE = 22.2821 DIHED = 33.5681
- 1-4 NB = 7.5251 1-4 EEL = -96.9098 VDWAALS = -3.0333
- EELEC = -200.9079 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.253015 -1.153484 0.384358
- | RE_POSITION Moving by 1.057055 -0.379782 1.236895
- | RE_POSITION Moving by -1.268904 1.626752 2.876124
- | RE_POSITION Moving by 0.198235 1.501700 1.815651
- | RE_POSITION Moving by 0.618637 -2.045738 2.085198
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 354.06 PRESS = 0.0
- Etot = -186.3003 EKtot = 40.8078 EPtot = -227.1080
- BOND = 8.6265 ANGLE = 16.9828 DIHED = 28.1992
- 1-4 NB = 10.0658 1-4 EEL = -96.5719 VDWAALS = 3.0144
- EELEC = -197.4248 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.083139 -2.255487 -0.322916
- | RE_POSITION Moving by 1.436609 -3.467397 1.290147
- | RE_POSITION Moving by -0.862177 1.478516 1.311594
- | RE_POSITION Moving by 0.238894 0.377482 2.459843
- | RE_POSITION Moving by 0.984925 0.801984 0.390398
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 370.51 PRESS = 0.0
- Etot = -174.1090 EKtot = 42.7043 EPtot = -216.8133
- BOND = 5.2771 ANGLE = 37.7380 DIHED = 24.2151
- 1-4 NB = 7.9816 1-4 EEL = -94.2044 VDWAALS = -2.1026
- EELEC = -195.7182 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.985541 0.051542 0.729360
- | RE_POSITION Moving by -2.509698 -4.294590 1.912291
- | RE_POSITION Moving by -1.798608 -2.727869 0.589697
- | RE_POSITION Moving by -0.936121 -0.252739 1.746534
- | RE_POSITION Moving by -0.246055 -1.833419 -1.293284
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 339.14 PRESS = 0.0
- Etot = -185.4962 EKtot = 39.0888 EPtot = -224.5851
- BOND = 8.3144 ANGLE = 24.1952 DIHED = 35.1783
- 1-4 NB = 6.5486 1-4 EEL = -95.4648 VDWAALS = 3.5704
- EELEC = -206.9272 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.432842 -0.158521 -0.654784
- | RE_POSITION Moving by -1.729841 -0.799521 -1.502076
- | RE_POSITION Moving by -1.207765 -0.023975 -0.071398
- | RE_POSITION Moving by 0.341474 -1.685343 -2.675704
- | RE_POSITION Moving by 1.319666 -5.460556 0.485734
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 373.24 PRESS = 0.0
- Etot = -176.1435 EKtot = 43.0191 EPtot = -219.1626
- BOND = 9.8942 ANGLE = 24.0474 DIHED = 27.1552
- 1-4 NB = 10.0760 1-4 EEL = -101.5804 VDWAALS = 0.4220
- EELEC = -189.1770 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.714184 -0.421886 -0.131001
- | RE_POSITION Moving by -0.543858 -0.671588 -1.197952
- | RE_POSITION Moving by -3.572262 1.071023 -0.749057
- | RE_POSITION Moving by -1.232587 -0.204175 -0.577662
- | RE_POSITION Moving by -1.170964 -3.004530 -1.232917
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 244.34 PRESS = 0.0
- Etot = -192.4057 EKtot = 28.1619 EPtot = -220.5676
- BOND = 11.5088 ANGLE = 28.7023 DIHED = 30.0109
- 1-4 NB = 8.2660 1-4 EEL = -97.5882 VDWAALS = -0.9362
- EELEC = -200.5313 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.430490 0.016178 0.916467
- | RE_POSITION Moving by 1.976689 -1.435111 0.575397
- | RE_POSITION Moving by 1.213000 1.116109 -0.942229
- | RE_POSITION Moving by -0.013113 1.077316 -0.888377
- | RE_POSITION Moving by -2.059577 -0.210888 0.439685
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 253.33 PRESS = 0.0
- Etot = -185.6530 EKtot = 29.1976 EPtot = -214.8506
- BOND = 6.6563 ANGLE = 30.5979 DIHED = 36.7751
- 1-4 NB = 5.7429 1-4 EEL = -98.1873 VDWAALS = 0.8014
- EELEC = -197.2368 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.415383 -3.269133 3.409441
- | RE_POSITION Moving by 1.095368 -0.921426 1.458696
- | RE_POSITION Moving by -1.178237 -0.106801 -1.893314
- | RE_POSITION Moving by 0.550274 0.208259 -0.017644
- | RE_POSITION Moving by -1.713426 1.415939 0.510367
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 267.92 PRESS = 0.0
- Etot = -202.9229 EKtot = 30.8792 EPtot = -233.8022
- BOND = 6.9784 ANGLE = 19.2419 DIHED = 26.2599
- 1-4 NB = 7.2684 1-4 EEL = -96.0340 VDWAALS = -0.0635
- EELEC = -197.4533 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.832720 -1.323682 -1.080344
- | RE_POSITION Moving by 2.870496 0.215055 -0.049052
- | RE_POSITION Moving by 0.155404 -0.071531 0.247536
- | RE_POSITION Moving by -0.633096 2.793387 0.302419
- | RE_POSITION Moving by -0.594241 2.753362 -0.855121
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 333.84 PRESS = 0.0
- Etot = -181.8267 EKtot = 38.4776 EPtot = -220.3044
- BOND = 10.7425 ANGLE = 26.1859 DIHED = 28.6295
- 1-4 NB = 11.4323 1-4 EEL = -95.2376 VDWAALS = 3.3406
- EELEC = -205.3975 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.284411 1.939241 -0.515464
- | RE_POSITION Moving by -0.529753 0.496337 -0.992059
- | RE_POSITION Moving by -0.314657 1.857232 -1.377240
- | RE_POSITION Moving by 0.006248 1.025290 -1.450109
- | RE_POSITION Moving by -0.469582 0.596744 0.215659
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 294.87 PRESS = 0.0
- Etot = -187.0741 EKtot = 33.9862 EPtot = -221.0603
- BOND = 7.4931 ANGLE = 25.2876 DIHED = 25.9273
- 1-4 NB = 10.4681 1-4 EEL = -84.4002 VDWAALS = 3.4064
- EELEC = -209.2425 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.180796 -2.479884 -0.495830
- | RE_POSITION Moving by 1.284761 -1.648289 0.711737
- | RE_POSITION Moving by 0.162889 -1.054930 1.397237
- | RE_POSITION Moving by 0.858927 -0.625237 -0.514204
- | RE_POSITION Moving by -0.588871 0.019825 1.223202
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 269.38 PRESS = 0.0
- Etot = -194.8521 EKtot = 31.0478 EPtot = -225.8999
- BOND = 5.7158 ANGLE = 23.6195 DIHED = 25.1664
- 1-4 NB = 9.8987 1-4 EEL = -92.5758 VDWAALS = -2.3633
- EELEC = -195.3611 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.607291 0.762320 -0.470647
- | RE_POSITION Moving by -1.741428 2.206561 0.201509
- | RE_POSITION Moving by 1.114281 -0.432932 -0.729960
- | RE_POSITION Moving by 1.613902 1.117129 0.170488
- | RE_POSITION Moving by 0.668281 0.966770 -1.357567
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 342.24 PRESS = 0.0
- Etot = -183.7188 EKtot = 39.4456 EPtot = -223.1644
- BOND = 9.2427 ANGLE = 21.2424 DIHED = 25.9558
- 1-4 NB = 8.9040 1-4 EEL = -98.9727 VDWAALS = -0.8044
- EELEC = -188.7322 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.185610 0.700336 0.417029
- | RE_POSITION Moving by 2.281364 1.405147 -2.182706
- | RE_POSITION Moving by 0.295906 0.046140 0.131003
- | RE_POSITION Moving by 1.081769 0.818924 0.924806
- | RE_POSITION Moving by -1.236579 -1.874347 1.850956
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 319.23 PRESS = 0.0
- Etot = -187.4117 EKtot = 36.7937 EPtot = -224.2054
- BOND = 6.4462 ANGLE = 23.9330 DIHED = 29.0933
- 1-4 NB = 8.7211 1-4 EEL = -100.7615 VDWAALS = -2.0070
- EELEC = -189.6306 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.778557 1.050984 0.227226
- | RE_POSITION Moving by 1.480463 -0.875421 -0.098442
- | RE_POSITION Moving by -2.389374 -3.584900 1.465613
- | RE_POSITION Moving by -0.618628 -1.311621 -0.307630
- | RE_POSITION Moving by 0.545670 -1.185185 -0.343693
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 264.79 PRESS = 0.0
- Etot = -191.9701 EKtot = 30.5195 EPtot = -222.4895
- BOND = 11.1539 ANGLE = 25.1184 DIHED = 28.2112
- 1-4 NB = 7.0063 1-4 EEL = -96.4802 VDWAALS = -3.9549
- EELEC = -193.5442 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.100370 0.973513 0.579876
- | RE_POSITION Moving by -0.724296 1.942675 1.418483
- | RE_POSITION Moving by -2.646481 0.181991 -0.954687
- | RE_POSITION Moving by -1.801244 -1.171692 -3.254879
- | RE_POSITION Moving by -0.535100 -0.316624 1.075032
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 303.04 PRESS = 0.0
- Etot = -189.1750 EKtot = 34.9271 EPtot = -224.1021
- BOND = 9.1300 ANGLE = 27.8186 DIHED = 23.7025
- 1-4 NB = 9.9681 1-4 EEL = -102.6894 VDWAALS = 1.8058
- EELEC = -193.8376 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.495260 -1.718413 1.030558
- | RE_POSITION Moving by 2.420938 0.382415 0.096912
- | RE_POSITION Moving by -2.693632 0.431568 2.578166
- | RE_POSITION Moving by -2.463726 2.296279 2.116823
- | RE_POSITION Moving by -3.753254 0.347693 -0.784693
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 297.56 PRESS = 0.0
- Etot = -187.0973 EKtot = 34.2957 EPtot = -221.3930
- BOND = 11.9490 ANGLE = 20.3761 DIHED = 30.1892
- 1-4 NB = 9.0912 1-4 EEL = -97.3058 VDWAALS = 5.0895
- EELEC = -200.7823 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.561357 0.448725 0.022726
- | RE_POSITION Moving by 0.068185 0.307407 2.387278
- | RE_POSITION Moving by 0.580537 0.249255 1.574628
- | RE_POSITION Moving by -0.415639 -1.122273 2.094936
- | RE_POSITION Moving by 0.928826 -2.034082 0.809337
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 361.91 PRESS = 0.0
- Etot = -185.5417 EKtot = 41.7129 EPtot = -227.2546
- BOND = 6.6086 ANGLE = 21.3497 DIHED = 29.1592
- 1-4 NB = 6.7739 1-4 EEL = -88.9960 VDWAALS = 1.0151
- EELEC = -203.1652 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.285881 1.242520 -2.559126
- | RE_POSITION Moving by 0.821622 1.930250 -0.276980
- | RE_POSITION Moving by -0.545669 0.883182 1.096966
- | RE_POSITION Moving by 0.312476 -0.459138 1.473855
- | RE_POSITION Moving by 1.303819 -0.264726 1.679669
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 297.35 PRESS = 0.0
- Etot = -189.2226 EKtot = 34.2720 EPtot = -223.4947
- BOND = 9.9052 ANGLE = 26.0665 DIHED = 25.1381
- 1-4 NB = 8.1625 1-4 EEL = -99.0678 VDWAALS = 3.8982
- EELEC = -197.5974 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.826291 2.754885 -0.605131
- | RE_POSITION Moving by -0.217311 0.867753 -1.367345
- | RE_POSITION Moving by 2.471789 0.692340 3.093643
- | RE_POSITION Moving by 2.610036 1.081052 1.897280
- | RE_POSITION Moving by 0.200140 -1.012245 1.966735
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 287.59 PRESS = 0.0
- Etot = -195.0574 EKtot = 33.1465 EPtot = -228.2038
- BOND = 10.3559 ANGLE = 22.9287 DIHED = 33.3170
- 1-4 NB = 6.8058 1-4 EEL = -103.8990 VDWAALS = -0.9036
- EELEC = -196.8086 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.616967 1.326849 1.841877
- | RE_POSITION Moving by -0.282967 1.821061 -1.369532
- | RE_POSITION Moving by 0.741199 0.110625 -1.698107
- | RE_POSITION Moving by 2.933864 0.759762 -1.457818
- | RE_POSITION Moving by 1.116203 0.692465 -0.340387
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 246.78 PRESS = 0.0
- Etot = -187.2352 EKtot = 28.4431 EPtot = -215.6783
- BOND = 13.5167 ANGLE = 27.1909 DIHED = 34.2783
- 1-4 NB = 7.1959 1-4 EEL = -99.7026 VDWAALS = -4.0854
- EELEC = -194.0719 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.418588 0.842135 0.217741
- | RE_POSITION Moving by 2.364198 0.485124 1.721939
- | RE_POSITION Moving by 2.154468 -2.778762 2.154251
- | RE_POSITION Moving by 1.447938 0.471312 -1.789131
- | RE_POSITION Moving by 0.984325 1.605775 -1.092976
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 291.87 PRESS = 0.0
- Etot = -181.7894 EKtot = 33.6402 EPtot = -215.4296
- BOND = 11.5284 ANGLE = 27.7600 DIHED = 31.0146
- 1-4 NB = 8.5171 1-4 EEL = -108.7124 VDWAALS = 5.5427
- EELEC = -191.0800 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.558621 1.481991 -0.193142
- | RE_POSITION Moving by -0.286897 0.548814 -1.351295
- | RE_POSITION Moving by 0.381495 -2.553819 -1.467089
- | RE_POSITION Moving by 0.865721 -0.038919 1.215430
- | RE_POSITION Moving by 0.311422 1.590599 2.767261
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 303.45 PRESS = 0.0
- Etot = -186.0982 EKtot = 34.9753 EPtot = -221.0735
- BOND = 5.4954 ANGLE = 22.4162 DIHED = 37.7881
- 1-4 NB = 5.7949 1-4 EEL = -90.6334 VDWAALS = -2.3344
- EELEC = -199.6003 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.285596 1.845550 3.203439
- | RE_POSITION Moving by -0.388750 1.488512 1.895896
- | RE_POSITION Moving by -3.252251 -1.076163 1.269429
- | RE_POSITION Moving by -1.862169 -3.468863 1.825126
- | RE_POSITION Moving by 0.497179 -2.857463 1.924872
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 322.70 PRESS = 0.0
- Etot = -179.2930 EKtot = 37.1933 EPtot = -216.4863
- BOND = 11.7945 ANGLE = 33.9828 DIHED = 23.9727
- 1-4 NB = 7.8131 1-4 EEL = -99.0537 VDWAALS = -3.7898
- EELEC = -191.2059 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.514474 -0.673132 -1.045345
- | RE_POSITION Moving by -0.021656 0.762212 -2.072139
- | RE_POSITION Moving by -0.377796 1.368672 -1.535714
- | RE_POSITION Moving by 0.547269 -0.242753 -2.270048
- | RE_POSITION Moving by 0.975701 0.771494 -2.786847
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 345.66 PRESS = 0.0
- Etot = -181.1166 EKtot = 39.8400 EPtot = -220.9566
- BOND = 7.2853 ANGLE = 26.4882 DIHED = 25.9058
- 1-4 NB = 10.6082 1-4 EEL = -100.2915 VDWAALS = -1.6166
- EELEC = -189.3359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.458613 0.918132 0.132869
- | RE_POSITION Moving by -1.689051 -0.749209 -1.358283
- | RE_POSITION Moving by -0.517483 1.056110 -0.344352
- | RE_POSITION Moving by 0.602455 0.541946 1.121880
- | RE_POSITION Moving by 0.555006 -1.521219 -0.035965
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 294.96 PRESS = 0.0
- Etot = -189.4080 EKtot = 33.9963 EPtot = -223.4043
- BOND = 11.0843 ANGLE = 27.9945 DIHED = 22.6072
- 1-4 NB = 9.2417 1-4 EEL = -99.0567 VDWAALS = 0.7002
- EELEC = -195.9755 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.757620 0.872030 0.775226
- | RE_POSITION Moving by -1.294063 -1.233254 0.688059
- | RE_POSITION Moving by 0.823078 0.229984 1.476125
- | RE_POSITION Moving by -0.340388 1.411179 -0.502945
- | RE_POSITION Moving by -0.668157 -0.265247 0.747916
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 293.63 PRESS = 0.0
- Etot = -194.6242 EKtot = 33.8428 EPtot = -228.4670
- BOND = 9.6988 ANGLE = 19.9539 DIHED = 28.2783
- 1-4 NB = 6.7470 1-4 EEL = -93.2276 VDWAALS = -0.4433
- EELEC = -199.4742 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.462591 1.466891 0.555718
- | RE_POSITION Moving by -1.548049 0.664033 0.161340
- | RE_POSITION Moving by -0.733904 0.894529 0.308020
- | RE_POSITION Moving by 0.561147 1.152845 0.954418
- | RE_POSITION Moving by -0.740072 -0.916119 -0.726087
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 302.31 PRESS = 0.0
- Etot = -186.1543 EKtot = 34.8430 EPtot = -220.9973
- BOND = 8.2242 ANGLE = 30.1713 DIHED = 28.6386
- 1-4 NB = 5.6132 1-4 EEL = -94.4246 VDWAALS = -3.3074
- EELEC = -195.9125 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.027892 -1.655108 0.423349
- | RE_POSITION Moving by -0.943417 -0.353826 0.917210
- | RE_POSITION Moving by -0.071210 0.548427 0.454969
- | RE_POSITION Moving by 0.721586 1.699338 0.444637
- | RE_POSITION Moving by -1.640758 -0.839438 1.337470
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 285.32 PRESS = 0.0
- Etot = -188.6752 EKtot = 32.8850 EPtot = -221.5602
- BOND = 11.6660 ANGLE = 29.9754 DIHED = 30.9827
- 1-4 NB = 6.2398 1-4 EEL = -99.6705 VDWAALS = -2.2510
- EELEC = -198.5026 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.219315 -0.348279 1.662666
- | RE_POSITION Moving by 2.304882 -1.327327 -0.540024
- | RE_POSITION Moving by 1.031756 -1.093080 0.922878
- | RE_POSITION Moving by -2.573194 -2.200154 -0.012921
- | RE_POSITION Moving by -0.793490 0.864524 -2.549675
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 333.61 PRESS = 0.0
- Etot = -188.5059 EKtot = 38.4509 EPtot = -226.9568
- BOND = 7.4991 ANGLE = 18.5183 DIHED = 34.1420
- 1-4 NB = 7.7022 1-4 EEL = -98.5216 VDWAALS = -2.6426
- EELEC = -193.6542 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.738129 1.747260 0.927265
- | RE_POSITION Moving by 1.880696 0.386982 0.198699
- | RE_POSITION Moving by 0.396175 -1.899756 -2.222973
- | RE_POSITION Moving by 0.723818 -2.801667 -0.876957
- | RE_POSITION Moving by 1.546162 -0.124777 -1.769455
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 295.45 PRESS = 0.0
- Etot = -189.7320 EKtot = 34.0527 EPtot = -223.7847
- BOND = 14.2526 ANGLE = 24.4352 DIHED = 30.8303
- 1-4 NB = 6.2873 1-4 EEL = -111.5408 VDWAALS = 0.7869
- EELEC = -188.8363 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.162575 2.507162 -0.959954
- | RE_POSITION Moving by 1.327072 -1.052822 0.597620
- | RE_POSITION Moving by 0.726184 -0.128138 -0.613325
- | RE_POSITION Moving by -2.517445 2.989200 -2.055719
- | RE_POSITION Moving by -0.838222 2.268472 -2.563309
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 329.55 PRESS = 0.0
- Etot = -186.1186 EKtot = 37.9831 EPtot = -224.1017
- BOND = 9.9506 ANGLE = 27.7353 DIHED = 26.1440
- 1-4 NB = 7.8544 1-4 EEL = -102.1806 VDWAALS = 3.6425
- EELEC = -197.2478 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.058023 0.914709 -4.835534
- | RE_POSITION Moving by -1.167952 -1.091696 2.014292
- | RE_POSITION Moving by -0.153607 0.128198 1.363660
- | RE_POSITION Moving by -1.083532 0.895156 1.595218
- | RE_POSITION Moving by 2.471026 3.347959 1.798904
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 359.88 PRESS = 0.0
- Etot = -184.3905 EKtot = 41.4793 EPtot = -225.8698
- BOND = 10.8166 ANGLE = 20.7917 DIHED = 28.3252
- 1-4 NB = 7.2311 1-4 EEL = -94.6006 VDWAALS = 0.1730
- EELEC = -198.6068 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.404262 -1.302232 0.701912
- | RE_POSITION Moving by 1.472897 -2.148506 0.994581
- | RE_POSITION Moving by 0.496789 -2.001765 1.183538
- | RE_POSITION Moving by 0.285369 -0.491389 3.306267
- | RE_POSITION Moving by -0.110682 -1.542519 -0.189332
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 253.83 PRESS = 0.0
- Etot = -190.3567 EKtot = 29.2554 EPtot = -219.6121
- BOND = 14.8527 ANGLE = 27.4280 DIHED = 29.2965
- 1-4 NB = 6.7257 1-4 EEL = -102.5265 VDWAALS = -1.4101
- EELEC = -193.9784 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.979078 -0.569280 2.042214
- | RE_POSITION Moving by -3.002359 2.320698 2.848918
- | RE_POSITION Moving by -3.116873 1.987394 1.895796
- | RE_POSITION Moving by 1.454019 2.808758 -0.939603
- | RE_POSITION Moving by -1.142347 0.486262 2.283757
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 347.37 PRESS = 0.0
- Etot = -178.2751 EKtot = 40.0368 EPtot = -218.3119
- BOND = 7.9823 ANGLE = 27.3561 DIHED = 31.0314
- 1-4 NB = 6.8113 1-4 EEL = -109.8345 VDWAALS = -1.2284
- EELEC = -180.4301 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.523812 -0.424957 -2.513516
- | RE_POSITION Moving by -0.539459 1.436895 -0.789503
- | RE_POSITION Moving by 2.898653 -0.979137 0.120388
- | RE_POSITION Moving by -0.224281 -2.170686 2.375656
- | RE_POSITION Moving by -3.613313 -1.550803 -1.093650
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 325.22 PRESS = 0.0
- Etot = -183.6664 EKtot = 37.4842 EPtot = -221.1506
- BOND = 9.8510 ANGLE = 26.2979 DIHED = 28.2379
- 1-4 NB = 6.9085 1-4 EEL = -90.6816 VDWAALS = -4.0184
- EELEC = -197.7460 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.315202 -0.132069 -2.352234
- | RE_POSITION Moving by 1.066268 1.000707 1.556752
- | RE_POSITION Moving by 1.147265 0.156918 -0.035899
- | RE_POSITION Moving by -2.041314 2.190239 -0.176533
- | RE_POSITION Moving by -0.550500 -0.301796 -1.500051
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 257.40 PRESS = 0.0
- Etot = -190.6462 EKtot = 29.6675 EPtot = -220.3137
- BOND = 7.7808 ANGLE = 23.8447 DIHED = 30.0490
- 1-4 NB = 9.3562 1-4 EEL = -93.2983 VDWAALS = -2.1629
- EELEC = -195.8832 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.204107 -2.663043 0.327635
- | RE_POSITION Moving by -1.495563 -1.217261 -0.344305
- | RE_POSITION Moving by -1.066281 -0.633536 0.107453
- | RE_POSITION Moving by -0.961756 0.500178 4.060133
- | RE_POSITION Moving by 1.302467 1.316898 1.428014
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 275.09 PRESS = 0.0
- Etot = -182.2747 EKtot = 31.7065 EPtot = -213.9811
- BOND = 8.0429 ANGLE = 31.4415 DIHED = 32.2980
- 1-4 NB = 8.8123 1-4 EEL = -85.8138 VDWAALS = -0.0934
- EELEC = -208.6687 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.824883 -0.420771 -0.629405
- | RE_POSITION Moving by -0.544793 0.727000 0.018102
- | RE_POSITION Moving by 0.463631 -0.893529 0.659086
- | RE_POSITION Moving by -0.404835 -1.109422 0.608662
- | RE_POSITION Moving by -0.251625 0.067369 -0.570298
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 248.61 PRESS = 0.0
- Etot = -196.7662 EKtot = 28.6537 EPtot = -225.4198
- BOND = 11.5900 ANGLE = 24.7692 DIHED = 25.3295
- 1-4 NB = 7.3285 1-4 EEL = -106.7810 VDWAALS = 3.4831
- EELEC = -191.1391 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.637508 0.234420 -1.129592
- | RE_POSITION Moving by -0.325306 -1.726855 0.526371
- | RE_POSITION Moving by 1.454663 0.750822 2.151921
- | RE_POSITION Moving by -0.053422 -1.301763 -1.900818
- | RE_POSITION Moving by -1.394360 0.109716 -1.797735
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 299.95 PRESS = 0.0
- Etot = -183.8357 EKtot = 34.5715 EPtot = -218.4072
- BOND = 10.9673 ANGLE = 25.9815 DIHED = 31.0711
- 1-4 NB = 5.8842 1-4 EEL = -97.5887 VDWAALS = -1.2312
- EELEC = -193.4914 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.999772 -0.922324 -0.961295
- | RE_POSITION Moving by 1.252607 -0.160796 -1.077387
- | RE_POSITION Moving by 0.245399 -2.282193 -0.766706
- | RE_POSITION Moving by -1.916565 -3.181805 0.385572
- | RE_POSITION Moving by -1.091815 0.449830 1.763090
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 283.07 PRESS = 0.0
- Etot = -186.6683 EKtot = 32.6257 EPtot = -219.2939
- BOND = 9.7693 ANGLE = 28.5696 DIHED = 30.8233
- 1-4 NB = 7.0117 1-4 EEL = -89.7083 VDWAALS = 1.3711
- EELEC = -207.1306 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.526285 1.431668 1.104233
- | RE_POSITION Moving by -1.499972 0.693361 0.879419
- | RE_POSITION Moving by -0.456051 0.670809 -0.126191
- | RE_POSITION Moving by 1.096199 4.897125 -1.086481
- | RE_POSITION Moving by -0.244071 1.883115 0.886392
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 290.03 PRESS = 0.0
- Etot = -188.4195 EKtot = 33.4275 EPtot = -221.8470
- BOND = 5.7861 ANGLE = 25.7497 DIHED = 33.1550
- 1-4 NB = 7.3536 1-4 EEL = -93.3374 VDWAALS = 1.2641
- EELEC = -201.8180 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.704458 -2.121979 1.615870
- | RE_POSITION Moving by -2.274534 -0.424285 2.157458
- | RE_POSITION Moving by 0.044000 -1.597261 1.555022
- | RE_POSITION Moving by -1.366423 0.517796 0.834827
- | RE_POSITION Moving by -1.008029 0.667620 0.491640
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 269.09 PRESS = 0.0
- Etot = -197.5579 EKtot = 31.0147 EPtot = -228.5726
- BOND = 8.3445 ANGLE = 23.1059 DIHED = 25.8749
- 1-4 NB = 5.1895 1-4 EEL = -95.9576 VDWAALS = -2.3330
- EELEC = -192.7969 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.112661 1.934206 0.475178
- | RE_POSITION Moving by 0.689412 1.978248 -1.096691
- | RE_POSITION Moving by 0.331290 0.645360 -1.891347
- | RE_POSITION Moving by -0.816335 -0.999774 0.221582
- | RE_POSITION Moving by -3.163077 -0.341584 1.199363
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 272.46 PRESS = 0.0
- Etot = -194.9932 EKtot = 31.4034 EPtot = -226.3966
- BOND = 7.5913 ANGLE = 25.9184 DIHED = 26.5282
- 1-4 NB = 7.1709 1-4 EEL = -103.2623 VDWAALS = -0.1543
- EELEC = -190.1887 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) = 302.15 PRESS = 0.0
- Etot = -189.3342 EKtot = 34.8250 EPtot = -224.1593
- BOND = 9.6060 ANGLE = 25.6327 DIHED = 28.5688
- 1-4 NB = 7.4837 1-4 EEL = -97.3980 VDWAALS = 0.0064
- EELEC = -198.0589 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) = 40.06 PRESS = 0.0
- Etot = 7.1432 EKtot = 4.6167 EPtot = 5.4291
- BOND = 2.7886 ANGLE = 4.1019 DIHED = 3.2155
- 1-4 NB = 1.5740 1-4 EEL = 5.3028 VDWAALS = 2.7402
- EELEC = 6.8231 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 1.12% of List )
- | Other 0.07 (98.88% of List )
- | List time 0.07 ( 0.09% of Nonbo)
- | Short_ene time 70.11 (98.87% of Direc)
- | Other 0.80 ( 1.13% of Direc)
- | Direct Ewald time 70.91 (94.84% of Ewald)
- | Force Adjust 0.10 ( 0.14% of Ewald)
- | Virial junk 0.10 ( 0.13% of Ewald)
- | Start synchronizatio 0.05 ( 0.07% of Ewald)
- | Other 3.60 ( 4.82% of Ewald)
- | Ewald time 74.76 (99.54% of Nonbo)
- | IPS excludes 0.04 ( 0.06% of Nonbo)
- | Other 0.23 ( 0.31% of Nonbo)
- | Nonbond force 75.11 (66.81% of Force)
- | Bond/Angle/Dihedral 36.95 (32.86% of Force)
- | Other 0.37 ( 0.33% of Force)
- | Force time 112.43 (81.16% of Runmd)
- | Shake time 1.99 ( 1.43% of Runmd)
- | Verlet update time 23.82 (17.20% of Runmd)
- | Other 0.29 ( 0.21% of Runmd)
- | Runmd Time 138.52 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 138.53 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 195
- | Highest istack allocated: 39
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 138.52 Per Step(ms) = 0.14
- | ns/day = 1247.47 seconds/ns = 69.26
- | -----------------------------------------------------
- | Job began at 06:49:17.076 on 09/22/2020
- | Setup done at 06:49:17.085 on 09/22/2020
- | Run done at 06:51:35.605 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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