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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 03:50:07
- | Executable path: sander
- | Working directory: /home/sebastian/all/1-R2
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACALA-R2.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACALA-R2.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACALA-R2.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.375
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 03:50:04
- NATOM = 33 NTYPES = 8 NBONH = 17 MBONA = 15
- NTHETH = 37 MTHETA = 20 NPHIH = 60 MPHIA = 44
- NHPARM = 0 NPARM = 0 NNB = 164 NRES = 3
- NBONA = 15 NTHETA = 20 NPHIA = 44 NUMBND = 12
- NUMANG = 23 NPTRA = 20 NATYP = 11 NPHB = 0
- IFBOX = 0 NMXRS = 12 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 505814
- | Hollerith 104
- | Integer 26008
- | Max Pairs 528
- | nblistReal 396
- | nblist Int 1012690
- | Total 8014 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 = -0.00000001
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 82.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 82. NUM_NOSHAKE = 0 CORRECTED RNDFP = 82.
- | TOTAL # of degrees of freedom (RNDF) = 82.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 365
- | TOTAL SIZE OF NONBOND LIST = 365
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 374.41 PRESS = 0.0
- Etot = 9.3874 EKtot = 30.5051 EPtot = -21.1177
- BOND = 0.5208 ANGLE = 2.8027 DIHED = 10.6636
- 1-4 NB = 7.4988 1-4 EEL = 232.2460 VDWAALS = -3.5477
- EELEC = -271.3019 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.646538 0.983813 -0.826053
- | RE_POSITION Moving by 2.040675 -2.618665 -0.391255
- | RE_POSITION Moving by 1.219851 -0.190864 2.443833
- | RE_POSITION Moving by -0.882533 1.853662 -1.113605
- | RE_POSITION Moving by -2.271151 0.539986 2.227935
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 294.86 PRESS = 0.0
- Etot = -38.1983 EKtot = 24.0239 EPtot = -62.2222
- BOND = 7.6230 ANGLE = 19.0067 DIHED = 20.8836
- 1-4 NB = 3.7631 1-4 EEL = 219.0762 VDWAALS = 1.8633
- EELEC = -334.4381 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.300227 -1.519297 -2.778910
- | RE_POSITION Moving by 1.319158 -0.718695 0.670611
- | RE_POSITION Moving by 1.985046 -0.258991 -0.940194
- | RE_POSITION Moving by 0.138732 1.465952 1.608938
- | RE_POSITION Moving by -0.339539 -2.004548 -0.772158
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 257.78 PRESS = 0.0
- Etot = -46.3713 EKtot = 21.0026 EPtot = -67.3739
- BOND = 5.2494 ANGLE = 17.6170 DIHED = 23.9983
- 1-4 NB = 3.3223 1-4 EEL = 215.4624 VDWAALS = 2.5889
- EELEC = -335.6122 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.253734 -3.231886 -1.898329
- | RE_POSITION Moving by -2.735368 -0.497814 -0.786034
- | RE_POSITION Moving by -0.708786 0.661514 0.760152
- | RE_POSITION Moving by 1.482579 -4.775825 1.159178
- | RE_POSITION Moving by 0.874978 -0.331693 -0.018077
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 282.53 PRESS = 0.0
- Etot = -38.2357 EKtot = 23.0190 EPtot = -61.2547
- BOND = 2.4322 ANGLE = 13.8984 DIHED = 23.1493
- 1-4 NB = 6.5513 1-4 EEL = 221.8920 VDWAALS = 0.9078
- EELEC = -330.0858 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.740037 0.932749 1.589399
- | RE_POSITION Moving by -0.056494 2.141044 -2.214850
- | RE_POSITION Moving by -0.554442 2.167498 -1.716066
- | RE_POSITION Moving by -0.220139 1.257313 -0.199920
- | RE_POSITION Moving by 0.997155 1.013045 0.006191
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 240.10 PRESS = 0.0
- Etot = -41.9905 EKtot = 19.5624 EPtot = -61.5529
- BOND = 6.8732 ANGLE = 22.4257 DIHED = 24.4474
- 1-4 NB = 4.5969 1-4 EEL = 213.3387 VDWAALS = 2.2433
- EELEC = -335.4781 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.019284 0.937361 0.054930
- | RE_POSITION Moving by 0.016006 -1.037895 -3.319187
- | RE_POSITION Moving by -1.446032 -2.959599 -0.007339
- | RE_POSITION Moving by 3.087135 0.462455 -0.810997
- | RE_POSITION Moving by 0.246784 -0.363956 1.179912
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 350.84 PRESS = 0.0
- Etot = -30.9169 EKtot = 28.5845 EPtot = -59.5015
- BOND = 7.6296 ANGLE = 17.4789 DIHED = 24.6718
- 1-4 NB = 5.9163 1-4 EEL = 223.6844 VDWAALS = 2.9770
- EELEC = -341.8595 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.062192 0.482880 -0.475329
- | RE_POSITION Moving by 1.590915 -0.231952 1.107237
- | RE_POSITION Moving by 1.958546 1.787542 0.087480
- | RE_POSITION Moving by -2.388037 -1.909617 -0.042529
- | RE_POSITION Moving by 1.067337 -1.476539 0.670183
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 263.65 PRESS = 0.0
- Etot = -27.6297 EKtot = 21.4807 EPtot = -49.1104
- BOND = 10.3365 ANGLE = 26.2415 DIHED = 23.1046
- 1-4 NB = 2.7862 1-4 EEL = 215.9262 VDWAALS = 0.3654
- EELEC = -327.8709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.309098 -1.226385 -2.061908
- | RE_POSITION Moving by -1.628853 -3.959662 1.201615
- | RE_POSITION Moving by -0.827488 3.544343 -0.491846
- | RE_POSITION Moving by 1.218245 0.437146 -2.302335
- | RE_POSITION Moving by 1.955226 0.919365 1.819487
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 346.40 PRESS = 0.0
- Etot = -39.5958 EKtot = 28.2228 EPtot = -67.8185
- BOND = 7.4447 ANGLE = 12.5764 DIHED = 20.8114
- 1-4 NB = 3.1826 1-4 EEL = 222.1305 VDWAALS = 0.2022
- EELEC = -334.1663 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.283676 -0.558765 2.954781
- | RE_POSITION Moving by -2.502406 1.259453 -0.922676
- | RE_POSITION Moving by -0.218676 2.116985 1.169546
- | RE_POSITION Moving by 1.247462 -1.068196 2.280686
- | RE_POSITION Moving by -1.319472 -1.697024 0.779633
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 268.92 PRESS = 0.0
- Etot = -33.5608 EKtot = 21.9102 EPtot = -55.4710
- BOND = 6.7674 ANGLE = 22.6084 DIHED = 24.5298
- 1-4 NB = 3.5859 1-4 EEL = 220.1373 VDWAALS = 5.7708
- EELEC = -338.8705 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.716207 -1.068958 -1.591626
- | RE_POSITION Moving by -0.716486 -2.578723 -1.255657
- | RE_POSITION Moving by -0.985189 -0.491648 0.282452
- | RE_POSITION Moving by 0.536331 -1.026602 1.946859
- | RE_POSITION Moving by 0.347411 1.797315 0.228783
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 343.07 PRESS = 0.0
- Etot = -40.5093 EKtot = 27.9519 EPtot = -68.4612
- BOND = 4.7295 ANGLE = 20.3331 DIHED = 21.5876
- 1-4 NB = 2.9665 1-4 EEL = 211.4556 VDWAALS = 1.7723
- EELEC = -331.3057 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.541372 1.877017 0.300884
- | RE_POSITION Moving by 2.508526 -1.528210 3.115526
- | RE_POSITION Moving by 3.624041 -1.245028 -1.051439
- | RE_POSITION Moving by -0.434234 0.917690 0.667657
- | RE_POSITION Moving by 1.027335 -1.507839 1.707054
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 228.31 PRESS = 0.0
- Etot = -44.9262 EKtot = 18.6019 EPtot = -63.5281
- BOND = 6.4860 ANGLE = 18.6798 DIHED = 20.7290
- 1-4 NB = 5.1461 1-4 EEL = 218.2632 VDWAALS = 7.8712
- EELEC = -340.7034 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.187425 -0.092627 -0.659061
- | RE_POSITION Moving by 0.206263 1.267085 1.820667
- | RE_POSITION Moving by -0.167088 2.110193 -0.628947
- | RE_POSITION Moving by -2.064137 -1.065267 0.054567
- | RE_POSITION Moving by 0.343905 0.298344 3.977994
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 313.31 PRESS = 0.0
- Etot = -33.7903 EKtot = 25.5269 EPtot = -59.3172
- BOND = 9.2982 ANGLE = 26.2272 DIHED = 21.3538
- 1-4 NB = 2.4373 1-4 EEL = 215.0254 VDWAALS = 6.5218
- EELEC = -340.1809 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.686502 2.433239 1.779864
- | RE_POSITION Moving by 4.651177 1.494382 -0.612982
- | RE_POSITION Moving by 0.079540 -0.752012 -0.001939
- | RE_POSITION Moving by -0.722607 1.811265 -2.083120
- | RE_POSITION Moving by 0.308526 -2.006448 2.871067
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 289.38 PRESS = 0.0
- Etot = -33.4720 EKtot = 23.5773 EPtot = -57.0493
- BOND = 5.9505 ANGLE = 25.2317 DIHED = 21.3650
- 1-4 NB = 4.7205 1-4 EEL = 222.5012 VDWAALS = 4.7581
- EELEC = -341.5762 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.963402 0.968771 2.843284
- | RE_POSITION Moving by -0.309125 1.125446 1.019011
- | RE_POSITION Moving by 1.045118 0.199800 -1.048938
- | RE_POSITION Moving by -0.747744 -0.660254 -1.612260
- | RE_POSITION Moving by -1.766223 -0.026293 -0.013218
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 335.86 PRESS = 0.0
- Etot = -36.1706 EKtot = 27.3642 EPtot = -63.5347
- BOND = 4.1506 ANGLE = 22.7435 DIHED = 24.3339
- 1-4 NB = 2.9505 1-4 EEL = 217.9915 VDWAALS = 3.1506
- EELEC = -338.8553 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.626945 0.055262 -0.085409
- | RE_POSITION Moving by 2.168837 0.596183 -0.022160
- | RE_POSITION Moving by 3.127527 2.350008 1.238322
- | RE_POSITION Moving by 3.526735 1.044273 1.481673
- | RE_POSITION Moving by 2.183804 -0.245388 -2.461407
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 346.86 PRESS = 0.0
- Etot = -33.7570 EKtot = 28.2602 EPtot = -62.0172
- BOND = 8.6918 ANGLE = 17.0975 DIHED = 21.8325
- 1-4 NB = 3.3401 1-4 EEL = 215.8490 VDWAALS = 3.8897
- EELEC = -332.7179 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.278358 -4.230968 -0.546625
- | RE_POSITION Moving by 1.809393 -3.075125 -2.590447
- | RE_POSITION Moving by -0.126091 0.855562 -0.624854
- | RE_POSITION Moving by -0.913380 -0.254543 -1.687506
- | RE_POSITION Moving by -2.006837 0.848266 -0.741947
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 334.30 PRESS = 0.0
- Etot = -37.9473 EKtot = 27.2375 EPtot = -65.1847
- BOND = 3.9417 ANGLE = 22.1341 DIHED = 22.1765
- 1-4 NB = 3.4719 1-4 EEL = 213.6306 VDWAALS = 3.9342
- EELEC = -334.4737 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.197545 1.728593 -1.754603
- | RE_POSITION Moving by -0.654291 -0.166578 0.299376
- | RE_POSITION Moving by -1.392233 2.141715 1.449161
- | RE_POSITION Moving by 0.747471 -0.776288 -0.029333
- | RE_POSITION Moving by -2.942073 -2.049087 1.031438
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 284.34 PRESS = 0.0
- Etot = -46.3952 EKtot = 23.1668 EPtot = -69.5620
- BOND = 3.6569 ANGLE = 12.7445 DIHED = 22.9801
- 1-4 NB = 4.4894 1-4 EEL = 221.0633 VDWAALS = 1.3425
- EELEC = -335.8387 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.200021 -1.763561 -0.729917
- | RE_POSITION Moving by -0.689052 -3.634894 -0.374809
- | RE_POSITION Moving by 0.985656 -1.375017 -1.849659
- | RE_POSITION Moving by 0.313783 -1.327582 -1.899789
- | RE_POSITION Moving by 0.817133 -0.039421 -0.559918
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 331.63 PRESS = 0.0
- Etot = -40.7285 EKtot = 27.0194 EPtot = -67.7480
- BOND = 5.2987 ANGLE = 16.0121 DIHED = 20.7128
- 1-4 NB = 4.2237 1-4 EEL = 223.1871 VDWAALS = 4.2292
- EELEC = -341.4115 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.970075 -0.476319 -0.625227
- | RE_POSITION Moving by -0.481369 -1.570432 2.333882
- | RE_POSITION Moving by -0.652790 0.763014 1.516189
- | RE_POSITION Moving by -1.468367 2.618924 -0.053557
- | RE_POSITION Moving by -0.144663 2.284921 1.169721
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 269.10 PRESS = 0.0
- Etot = -46.7387 EKtot = 21.9246 EPtot = -68.6633
- BOND = 2.0946 ANGLE = 14.7826 DIHED = 24.2679
- 1-4 NB = 4.9032 1-4 EEL = 225.8169 VDWAALS = 1.2356
- EELEC = -341.7641 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.013386 0.346641 1.910725
- | RE_POSITION Moving by -1.571596 2.545044 -0.417872
- | RE_POSITION Moving by 0.655552 0.546898 0.472276
- | RE_POSITION Moving by 0.566111 1.832927 0.099501
- | RE_POSITION Moving by -1.610833 0.751866 -1.243513
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 325.76 PRESS = 0.0
- Etot = -41.7338 EKtot = 26.5410 EPtot = -68.2749
- BOND = 5.5045 ANGLE = 17.4851 DIHED = 20.2683
- 1-4 NB = 3.0052 1-4 EEL = 215.6833 VDWAALS = 4.4606
- EELEC = -334.6818 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.461504 1.393746 -0.422705
- | RE_POSITION Moving by 1.780634 -0.487016 -1.907956
- | RE_POSITION Moving by 1.679227 0.336853 0.691784
- | RE_POSITION Moving by -0.467084 2.102371 1.508049
- | RE_POSITION Moving by -2.221946 -0.171569 -1.420676
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 300.35 PRESS = 0.0
- Etot = -39.0023 EKtot = 24.4713 EPtot = -63.4736
- BOND = 5.4328 ANGLE = 18.5893 DIHED = 22.9918
- 1-4 NB = 3.8357 1-4 EEL = 216.0250 VDWAALS = 3.8221
- EELEC = -334.1704 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.838374 -4.116876 1.500436
- | RE_POSITION Moving by -1.603632 0.621879 -2.359487
- | RE_POSITION Moving by -0.819945 0.576691 0.971658
- | RE_POSITION Moving by -1.181219 0.078958 -0.094956
- | RE_POSITION Moving by -2.426769 1.035659 0.776589
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 245.40 PRESS = 0.0
- Etot = -49.4703 EKtot = 19.9942 EPtot = -69.4645
- BOND = 3.9317 ANGLE = 14.5675 DIHED = 23.2107
- 1-4 NB = 3.2793 1-4 EEL = 219.2758 VDWAALS = 4.0765
- EELEC = -337.8060 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.775228 4.125803 -0.678864
- | RE_POSITION Moving by 0.366095 0.994551 1.720882
- | RE_POSITION Moving by 1.339511 2.229272 1.382776
- | RE_POSITION Moving by -0.474210 2.606340 0.275315
- | RE_POSITION Moving by 0.718435 0.592837 -1.205023
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 296.30 PRESS = 0.0
- Etot = -47.0063 EKtot = 24.1414 EPtot = -71.1477
- BOND = 3.9953 ANGLE = 17.2487 DIHED = 23.9848
- 1-4 NB = 3.5678 1-4 EEL = 216.0116 VDWAALS = 2.2796
- EELEC = -338.2356 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.236448 0.091667 -0.847181
- | RE_POSITION Moving by -0.611524 -1.398480 -0.596852
- | RE_POSITION Moving by 0.802300 -1.367935 2.574807
- | RE_POSITION Moving by -3.048185 2.007406 -2.089898
- | RE_POSITION Moving by -2.844640 -0.561332 -1.362706
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 371.60 PRESS = 0.0
- Etot = -25.1086 EKtot = 30.2759 EPtot = -55.3845
- BOND = 6.2333 ANGLE = 24.4931 DIHED = 24.7569
- 1-4 NB = 3.7492 1-4 EEL = 220.3141 VDWAALS = 4.6423
- EELEC = -339.5734 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.631461 -0.600780 -1.787396
- | RE_POSITION Moving by -4.194975 -0.769813 0.306552
- | RE_POSITION Moving by 0.895789 -2.474989 -0.221590
- | RE_POSITION Moving by 0.842872 -1.146713 -2.661915
- | RE_POSITION Moving by -0.871225 -1.071855 0.690743
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 298.61 PRESS = 0.0
- Etot = -26.6541 EKtot = 24.3294 EPtot = -50.9836
- BOND = 3.2413 ANGLE = 29.9869 DIHED = 22.3814
- 1-4 NB = 3.8951 1-4 EEL = 221.4813 VDWAALS = -1.0584
- EELEC = -330.9111 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.917572 -1.124069 0.702844
- | RE_POSITION Moving by -1.216160 -1.177899 0.458457
- | RE_POSITION Moving by -1.051354 0.364192 0.851790
- | RE_POSITION Moving by -0.681902 -0.111767 -1.646452
- | RE_POSITION Moving by 1.031941 -0.453210 -0.698172
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 367.22 PRESS = 0.0
- Etot = -34.9893 EKtot = 29.9194 EPtot = -64.9087
- BOND = 6.6066 ANGLE = 15.7596 DIHED = 24.3990
- 1-4 NB = 3.7117 1-4 EEL = 218.1212 VDWAALS = 3.9099
- EELEC = -337.4168 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.488050 0.040704 -0.789647
- | RE_POSITION Moving by -0.187602 0.423311 -0.034462
- | RE_POSITION Moving by 1.615653 1.149976 -0.594297
- | RE_POSITION Moving by -0.423593 -0.843104 -1.096234
- | RE_POSITION Moving by -1.307032 -1.829845 -1.947201
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 275.12 PRESS = 0.0
- Etot = -43.3594 EKtot = 22.4150 EPtot = -65.7744
- BOND = 5.4827 ANGLE = 15.2882 DIHED = 21.3943
- 1-4 NB = 2.7127 1-4 EEL = 214.5451 VDWAALS = 4.6070
- EELEC = -329.8043 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.156297 1.137282 3.243971
- | RE_POSITION Moving by -1.227853 -1.754479 -1.153730
- | RE_POSITION Moving by 0.238760 1.482222 -2.674514
- | RE_POSITION Moving by -0.352968 1.362442 -0.938829
- | RE_POSITION Moving by 2.305334 1.086192 -1.005876
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 264.43 PRESS = 0.0
- Etot = -45.0227 EKtot = 21.5442 EPtot = -66.5669
- BOND = 3.9830 ANGLE = 19.9443 DIHED = 20.1410
- 1-4 NB = 3.2714 1-4 EEL = 225.5260 VDWAALS = 4.1492
- EELEC = -343.5818 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.314309 2.253995 -1.364580
- | RE_POSITION Moving by 4.589211 -1.289915 -2.934310
- | RE_POSITION Moving by 0.519353 1.519982 -1.716579
- | RE_POSITION Moving by -0.581815 1.564904 -0.732056
- | RE_POSITION Moving by 0.970461 0.995758 0.672704
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 287.99 PRESS = 0.0
- Etot = -39.3610 EKtot = 23.4638 EPtot = -62.8248
- BOND = 4.9992 ANGLE = 19.4558 DIHED = 21.7055
- 1-4 NB = 3.1047 1-4 EEL = 220.2535 VDWAALS = -0.0655
- EELEC = -332.2781 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.020067 1.778291 -0.545965
- | RE_POSITION Moving by 0.303413 -1.474462 -1.870808
- | RE_POSITION Moving by -1.583929 -2.888807 -3.835335
- | RE_POSITION Moving by -1.143080 0.898566 -0.493907
- | RE_POSITION Moving by 0.499368 -0.699888 -0.238211
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 319.17 PRESS = 0.0
- Etot = -36.0187 EKtot = 26.0047 EPtot = -62.0234
- BOND = 2.8859 ANGLE = 20.0250 DIHED = 25.2271
- 1-4 NB = 4.1981 1-4 EEL = 217.9534 VDWAALS = 6.4312
- EELEC = -338.7441 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.027404 0.717510 -0.214125
- | RE_POSITION Moving by -1.731974 2.560714 -0.756646
- | RE_POSITION Moving by -2.096621 0.507004 3.853771
- | RE_POSITION Moving by -2.256190 -1.164520 2.145139
- | RE_POSITION Moving by 2.474034 2.275486 3.278400
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 341.07 PRESS = 0.0
- Etot = -38.2433 EKtot = 27.7886 EPtot = -66.0318
- BOND = 3.8317 ANGLE = 18.8249 DIHED = 23.8365
- 1-4 NB = 5.0456 1-4 EEL = 219.1342 VDWAALS = 0.8599
- EELEC = -337.5646 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.336288 -0.720856 -0.229063
- | RE_POSITION Moving by -2.348066 0.936485 1.881472
- | RE_POSITION Moving by 0.855284 -0.173826 0.044533
- | RE_POSITION Moving by 1.123535 0.009120 0.606194
- | RE_POSITION Moving by 0.832470 -1.036673 0.688651
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 240.98 PRESS = 0.0
- Etot = -40.9784 EKtot = 19.6339 EPtot = -60.6123
- BOND = 4.4123 ANGLE = 24.9454 DIHED = 23.3864
- 1-4 NB = 4.4724 1-4 EEL = 212.6489 VDWAALS = 2.8763
- EELEC = -333.3541 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.579746 1.272052 -0.444113
- | RE_POSITION Moving by -1.380069 0.874862 -1.846186
- | RE_POSITION Moving by -0.595610 0.619838 0.375722
- | RE_POSITION Moving by -1.343178 0.436447 1.508812
- | RE_POSITION Moving by -1.789309 1.249233 2.275021
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 252.53 PRESS = 0.0
- Etot = -48.7213 EKtot = 20.5751 EPtot = -69.2964
- BOND = 2.6439 ANGLE = 19.1115 DIHED = 21.3370
- 1-4 NB = 3.6485 1-4 EEL = 218.9519 VDWAALS = 6.2428
- EELEC = -341.2322 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.014129 -1.251695 0.631355
- | RE_POSITION Moving by -0.996187 -0.588371 -1.957471
- | RE_POSITION Moving by 0.096042 0.112619 3.313489
- | RE_POSITION Moving by -1.879506 -1.569566 -0.195057
- | RE_POSITION Moving by 4.068371 -0.037859 -1.090707
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 319.52 PRESS = 0.0
- Etot = -41.1501 EKtot = 26.0331 EPtot = -67.1832
- BOND = 6.0036 ANGLE = 18.1187 DIHED = 22.4341
- 1-4 NB = 3.0291 1-4 EEL = 219.4524 VDWAALS = 4.7755
- EELEC = -340.9964 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.614248 -0.448077 0.270838
- | RE_POSITION Moving by -1.831239 0.209941 0.140103
- | RE_POSITION Moving by -1.846536 1.292426 2.089842
- | RE_POSITION Moving by -3.386762 -1.213267 -0.774122
- | RE_POSITION Moving by -1.091621 0.049649 0.123922
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 409.22 PRESS = 0.0
- Etot = -27.9176 EKtot = 33.3410 EPtot = -61.2586
- BOND = 4.7694 ANGLE = 22.7804 DIHED = 21.7144
- 1-4 NB = 3.7352 1-4 EEL = 212.2265 VDWAALS = 2.2383
- EELEC = -328.7227 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.007575 0.364783 0.684074
- | RE_POSITION Moving by -0.798092 1.099924 0.649290
- | RE_POSITION Moving by -0.950548 1.360465 -1.355716
- | RE_POSITION Moving by 1.248225 2.252407 -0.186320
- | RE_POSITION Moving by -0.430725 0.872290 -3.218950
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 330.48 PRESS = 0.0
- Etot = -38.3421 EKtot = 26.9261 EPtot = -65.2682
- BOND = 3.8646 ANGLE = 17.9592 DIHED = 22.8238
- 1-4 NB = 3.9400 1-4 EEL = 218.8640 VDWAALS = 7.1076
- EELEC = -339.8274 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.448892 -3.684999 0.782606
- | RE_POSITION Moving by -0.756306 -2.383645 0.221686
- | RE_POSITION Moving by -0.864378 1.322765 1.496887
- | RE_POSITION Moving by 2.572897 -1.354088 -0.912994
- | RE_POSITION Moving by 0.873773 -1.696710 -0.627722
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 395.17 PRESS = 0.0
- Etot = -34.6932 EKtot = 32.1961 EPtot = -66.8893
- BOND = 6.5057 ANGLE = 17.8487 DIHED = 22.7277
- 1-4 NB = 2.6142 1-4 EEL = 218.4702 VDWAALS = 1.5392
- EELEC = -336.5949 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.271336 -0.714293 -2.479145
- | RE_POSITION Moving by -0.654094 -1.104532 1.420825
- | RE_POSITION Moving by -3.445523 0.670812 3.750425
- | RE_POSITION Moving by -3.705837 -0.618806 -0.518302
- | RE_POSITION Moving by -3.380681 -0.038748 -1.289898
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 267.05 PRESS = 0.0
- Etot = -36.7502 EKtot = 21.7579 EPtot = -58.5081
- BOND = 7.3867 ANGLE = 23.6942 DIHED = 22.0315
- 1-4 NB = 3.9256 1-4 EEL = 218.4793 VDWAALS = 4.3515
- EELEC = -338.3769 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.903384 -1.945456 1.169253
- | RE_POSITION Moving by 1.473299 2.593969 -0.908187
- | RE_POSITION Moving by 1.755897 -1.657771 -2.073684
- | RE_POSITION Moving by 3.207377 -2.168196 1.024461
- | RE_POSITION Moving by -0.081805 -1.299926 0.809724
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 323.21 PRESS = 0.0
- Etot = -34.6089 EKtot = 26.3336 EPtot = -60.9424
- BOND = 3.8934 ANGLE = 21.6681 DIHED = 21.9684
- 1-4 NB = 4.8914 1-4 EEL = 212.7190 VDWAALS = 11.0033
- EELEC = -337.0860 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.190598 -2.918482 -0.909944
- | RE_POSITION Moving by -0.260238 -0.963016 -2.191397
- | RE_POSITION Moving by 0.529272 0.441003 -0.493579
- | RE_POSITION Moving by 1.507222 -2.265724 0.253906
- | RE_POSITION Moving by -0.186058 1.958424 1.032373
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 377.42 PRESS = 0.0
- Etot = -31.6424 EKtot = 30.7504 EPtot = -62.3927
- BOND = 3.1383 ANGLE = 19.9077 DIHED = 21.2773
- 1-4 NB = 3.9256 1-4 EEL = 216.1611 VDWAALS = 8.6671
- EELEC = -335.4699 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.130699 1.936489 1.248701
- | RE_POSITION Moving by -0.518035 0.771006 -1.272473
- | RE_POSITION Moving by 2.624098 0.078860 0.147246
- | RE_POSITION Moving by 1.069726 -0.924343 -0.318326
- | RE_POSITION Moving by 0.793092 1.653430 0.986598
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 225.33 PRESS = 0.0
- Etot = -44.2837 EKtot = 18.3586 EPtot = -62.6424
- BOND = 11.8910 ANGLE = 13.8014 DIHED = 21.4401
- 1-4 NB = 5.1518 1-4 EEL = 212.9923 VDWAALS = 4.3184
- EELEC = -332.2374 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.088434 -1.209755 0.596769
- | RE_POSITION Moving by -1.782801 -2.014759 1.088182
- | RE_POSITION Moving by -1.697678 2.419696 -1.791369
- | RE_POSITION Moving by -0.416239 2.720994 1.442189
- | RE_POSITION Moving by -2.535990 2.064818 0.703452
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 447.21 PRESS = 0.0
- Etot = -31.5781 EKtot = 36.4363 EPtot = -68.0143
- BOND = 6.0652 ANGLE = 12.6996 DIHED = 19.9345
- 1-4 NB = 6.1707 1-4 EEL = 225.2359 VDWAALS = 4.1973
- EELEC = -342.3176 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.606835 1.872768 -0.940091
- | RE_POSITION Moving by -1.381448 -1.876997 -0.411193
- | RE_POSITION Moving by 2.090155 -0.906811 0.691203
- | RE_POSITION Moving by 2.450125 -1.787492 0.389994
- | RE_POSITION Moving by 1.538500 -0.087130 1.840503
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 243.20 PRESS = 0.0
- Etot = -38.3743 EKtot = 19.8150 EPtot = -58.1893
- BOND = 6.1491 ANGLE = 21.9090 DIHED = 23.9003
- 1-4 NB = 4.0609 1-4 EEL = 221.7166 VDWAALS = -0.4019
- EELEC = -335.5233 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.362298 -1.520551 3.125669
- | RE_POSITION Moving by -1.017494 1.232549 -1.995667
- | RE_POSITION Moving by 0.504774 0.617505 0.825096
- | RE_POSITION Moving by -1.477594 -1.173205 1.132368
- | RE_POSITION Moving by 0.017314 -1.088993 -1.059891
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 322.10 PRESS = 0.0
- Etot = -33.3976 EKtot = 26.2433 EPtot = -59.6409
- BOND = 6.0914 ANGLE = 21.0959 DIHED = 22.0956
- 1-4 NB = 3.4627 1-4 EEL = 224.1028 VDWAALS = 6.6800
- EELEC = -343.1694 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.622935 1.646671 0.431431
- | RE_POSITION Moving by -0.417505 -1.202511 -0.124593
- | RE_POSITION Moving by -2.688089 -0.616748 0.404739
- | RE_POSITION Moving by -3.005276 -0.691901 1.560376
- | RE_POSITION Moving by -1.953451 -2.777392 0.912381
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 341.26 PRESS = 0.0
- Etot = -38.3739 EKtot = 27.8043 EPtot = -66.1782
- BOND = 6.1955 ANGLE = 15.6349 DIHED = 21.9431
- 1-4 NB = 3.1104 1-4 EEL = 221.3254 VDWAALS = 3.4062
- EELEC = -337.7936 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.270027 2.407756 -0.454748
- | RE_POSITION Moving by -2.051711 -0.304675 0.945799
- | RE_POSITION Moving by 0.447203 -0.490138 -0.694690
- | RE_POSITION Moving by 0.267659 -2.031629 -4.168584
- | RE_POSITION Moving by -1.327561 -1.195306 0.517974
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 308.48 PRESS = 0.0
- Etot = -38.2864 EKtot = 25.1336 EPtot = -63.4200
- BOND = 4.7744 ANGLE = 24.6610 DIHED = 22.5364
- 1-4 NB = 2.5218 1-4 EEL = 219.6268 VDWAALS = 1.9004
- EELEC = -339.4408 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.208348 -0.546941 -0.616667
- | RE_POSITION Moving by 2.418144 0.481846 0.953541
- | RE_POSITION Moving by 1.220124 -0.856183 0.585448
- | RE_POSITION Moving by 0.979591 -0.311903 -1.602737
- | RE_POSITION Moving by 0.470833 -3.845712 -1.792922
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 294.36 PRESS = 0.0
- Etot = -30.1886 EKtot = 23.9830 EPtot = -54.1716
- BOND = 11.1784 ANGLE = 24.7322 DIHED = 21.0254
- 1-4 NB = 4.5953 1-4 EEL = 219.3104 VDWAALS = 4.3757
- EELEC = -339.3889 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.276531 -4.673595 -1.193727
- | RE_POSITION Moving by -0.435724 -2.836009 -0.633241
- | RE_POSITION Moving by 0.910402 -0.740055 0.550232
- | RE_POSITION Moving by -1.854812 0.948283 0.795246
- | RE_POSITION Moving by 1.510004 -0.690584 -0.916464
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 298.49 PRESS = 0.0
- Etot = -40.9429 EKtot = 24.3193 EPtot = -65.2622
- BOND = 7.1007 ANGLE = 13.6977 DIHED = 21.1424
- 1-4 NB = 4.5752 1-4 EEL = 217.7406 VDWAALS = 3.7841
- EELEC = -333.3030 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.623415 -0.142403 -1.248312
- | RE_POSITION Moving by -2.177897 1.573971 1.622775
- | RE_POSITION Moving by -1.132372 -0.151108 -0.386803
- | RE_POSITION Moving by -1.685738 -0.330712 0.409771
- | RE_POSITION Moving by 0.762955 -0.355397 -1.396665
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 295.77 PRESS = 0.0
- Etot = -38.6658 EKtot = 24.0979 EPtot = -62.7637
- BOND = 7.4482 ANGLE = 20.9707 DIHED = 18.7888
- 1-4 NB = 3.5136 1-4 EEL = 212.4250 VDWAALS = 3.8592
- EELEC = -329.7692 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.906359 1.589111 -3.036608
- | RE_POSITION Moving by -0.359891 -1.753565 -0.726944
- | RE_POSITION Moving by -4.034812 0.467704 -1.129314
- | RE_POSITION Moving by -6.838501 0.039828 0.365376
- | RE_POSITION Moving by 0.801078 1.554539 -1.629386
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 353.55 PRESS = 0.0
- Etot = -37.6115 EKtot = 28.8053 EPtot = -66.4168
- BOND = 5.3669 ANGLE = 20.4342 DIHED = 19.1254
- 1-4 NB = 2.8036 1-4 EEL = 214.7193 VDWAALS = 6.1127
- EELEC = -334.9789 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.165323 1.433306 0.426889
- | RE_POSITION Moving by 0.551189 0.626620 -1.585557
- | RE_POSITION Moving by -0.410783 0.419893 2.213979
- | RE_POSITION Moving by 1.164962 -0.031883 0.409928
- | RE_POSITION Moving by 2.934911 -0.942769 0.835889
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 319.03 PRESS = 0.0
- Etot = -37.3779 EKtot = 25.9928 EPtot = -63.3707
- BOND = 7.7377 ANGLE = 18.7663 DIHED = 21.5049
- 1-4 NB = 3.2136 1-4 EEL = 215.3625 VDWAALS = -0.0328
- EELEC = -329.9228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.311703 0.485382 0.962656
- | RE_POSITION Moving by -2.097740 1.610719 -0.273208
- | RE_POSITION Moving by -0.963765 4.054398 -0.622544
- | RE_POSITION Moving by 0.659865 1.383508 1.028536
- | RE_POSITION Moving by 1.514462 -1.462213 -0.451851
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 303.64 PRESS = 0.0
- Etot = -39.6785 EKtot = 24.7394 EPtot = -64.4179
- BOND = 5.8399 ANGLE = 26.1874 DIHED = 18.3819
- 1-4 NB = 2.1967 1-4 EEL = 209.7436 VDWAALS = 8.3263
- EELEC = -335.0937 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.348126 -1.051966 -2.709012
- | RE_POSITION Moving by -0.048018 -0.611847 -0.165600
- | RE_POSITION Moving by 1.637337 0.344655 0.832110
- | RE_POSITION Moving by -1.696381 0.048225 -2.054950
- | RE_POSITION Moving by 0.119143 -0.177425 -3.236710
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 253.89 PRESS = 0.0
- Etot = -38.9221 EKtot = 20.6858 EPtot = -59.6080
- BOND = 4.2756 ANGLE = 25.0308 DIHED = 22.8864
- 1-4 NB = 2.8634 1-4 EEL = 209.7765 VDWAALS = 5.8872
- EELEC = -330.3278 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.975653 0.124262 -2.111703
- | RE_POSITION Moving by -0.248798 1.126534 0.379293
- | RE_POSITION Moving by -0.659665 0.220478 0.020939
- | RE_POSITION Moving by -1.940460 0.244695 -0.332713
- | RE_POSITION Moving by 1.619452 0.650418 -1.340378
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 243.44 PRESS = 0.0
- Etot = -34.1769 EKtot = 19.8345 EPtot = -54.0113
- BOND = 7.5519 ANGLE = 19.7820 DIHED = 24.4900
- 1-4 NB = 8.2010 1-4 EEL = 215.6895 VDWAALS = 5.9715
- EELEC = -335.6973 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.469863 0.559503 0.048241
- | RE_POSITION Moving by 0.420225 0.181156 0.746136
- | RE_POSITION Moving by 0.042107 -1.773286 0.808686
- | RE_POSITION Moving by 3.000042 1.709606 1.771759
- | RE_POSITION Moving by 1.291084 0.686639 -0.636013
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 195.74 PRESS = 0.0
- Etot = -45.1240 EKtot = 15.9482 EPtot = -61.0722
- BOND = 9.8544 ANGLE = 18.4469 DIHED = 20.0471
- 1-4 NB = 4.6718 1-4 EEL = 210.9643 VDWAALS = 5.8848
- EELEC = -330.9415 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.319871 -0.265404 -2.178337
- | RE_POSITION Moving by 3.032623 -1.053753 -1.076896
- | RE_POSITION Moving by 1.246081 -1.746722 1.385489
- | RE_POSITION Moving by -3.290742 -2.277623 1.718025
- | RE_POSITION Moving by 1.786065 -1.415898 -0.806130
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 274.19 PRESS = 0.0
- Etot = -48.5451 EKtot = 22.3395 EPtot = -70.8846
- BOND = 3.4062 ANGLE = 14.3755 DIHED = 22.7631
- 1-4 NB = 3.2889 1-4 EEL = 217.8724 VDWAALS = 8.7326
- EELEC = -341.3234 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.353072 -1.843333 -4.301450
- | RE_POSITION Moving by 0.175325 0.995846 -0.325643
- | RE_POSITION Moving by -0.160985 -1.239334 0.493544
- | RE_POSITION Moving by -0.081109 -0.057324 -1.505863
- | RE_POSITION Moving by -1.031120 -4.846714 2.183599
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 278.58 PRESS = 0.0
- Etot = -35.8107 EKtot = 22.6975 EPtot = -58.5081
- BOND = 8.8210 ANGLE = 16.5924 DIHED = 24.5429
- 1-4 NB = 4.1085 1-4 EEL = 212.9177 VDWAALS = 6.3533
- EELEC = -331.8439 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.126074 -2.430885 2.028048
- | RE_POSITION Moving by 0.474966 -2.141424 -0.507105
- | RE_POSITION Moving by -1.087735 0.804843 0.636706
- | RE_POSITION Moving by -1.077230 -0.872292 0.109428
- | RE_POSITION Moving by 0.811657 -0.261456 -0.151169
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 346.88 PRESS = 0.0
- Etot = -28.1353 EKtot = 28.2620 EPtot = -56.3973
- BOND = 9.6358 ANGLE = 19.8437 DIHED = 23.6784
- 1-4 NB = 4.7240 1-4 EEL = 213.7294 VDWAALS = 6.1446
- EELEC = -334.1532 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.746385 1.012410 -0.847417
- | RE_POSITION Moving by -0.508977 0.571164 -0.735613
- | RE_POSITION Moving by 2.809870 -0.817407 1.114840
- | RE_POSITION Moving by 1.438326 -1.695156 -0.057435
- | RE_POSITION Moving by 1.168218 2.395858 -1.097867
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 281.60 PRESS = 0.0
- Etot = -40.5449 EKtot = 22.9431 EPtot = -63.4881
- BOND = 7.1250 ANGLE = 18.4050 DIHED = 21.3429
- 1-4 NB = 4.1827 1-4 EEL = 215.6347 VDWAALS = 4.0275
- EELEC = -334.2060 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.831097 3.325385 2.026002
- | RE_POSITION Moving by -0.747349 -2.066844 2.895544
- | RE_POSITION Moving by 2.572300 -3.819763 2.305260
- | RE_POSITION Moving by -0.627563 -3.177207 0.645293
- | RE_POSITION Moving by -2.028039 -1.351357 0.891043
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 259.88 PRESS = 0.0
- Etot = -40.3375 EKtot = 21.1740 EPtot = -61.5115
- BOND = 4.8677 ANGLE = 23.4070 DIHED = 22.4447
- 1-4 NB = 3.5036 1-4 EEL = 220.0355 VDWAALS = 1.6552
- EELEC = -337.4252 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.889126 -0.757384 2.555008
- | RE_POSITION Moving by 0.918977 -0.860508 2.075303
- | RE_POSITION Moving by 1.336312 -0.438030 -2.325061
- | RE_POSITION Moving by -1.721544 1.185901 -1.980286
- | RE_POSITION Moving by 1.603768 -0.882683 -0.130975
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 306.97 PRESS = 0.0
- Etot = -39.6772 EKtot = 25.0105 EPtot = -64.6877
- BOND = 4.7614 ANGLE = 20.0114 DIHED = 21.1182
- 1-4 NB = 4.4492 1-4 EEL = 218.2056 VDWAALS = 2.5019
- EELEC = -335.7354 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.292988 -1.588472 -0.840672
- | RE_POSITION Moving by 0.870013 1.231394 0.007602
- | RE_POSITION Moving by -1.709309 -1.445504 0.330992
- | RE_POSITION Moving by 3.110881 -1.182366 1.219302
- | RE_POSITION Moving by -0.055975 -0.692733 0.963774
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 349.05 PRESS = 0.0
- Etot = -37.7562 EKtot = 28.4387 EPtot = -66.1949
- BOND = 6.2786 ANGLE = 16.7733 DIHED = 19.5681
- 1-4 NB = 2.5694 1-4 EEL = 222.0509 VDWAALS = 0.1353
- EELEC = -333.5704 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.428182 -1.269623 1.803722
- | RE_POSITION Moving by -0.712854 -0.399764 1.118237
- | RE_POSITION Moving by -0.925960 0.333882 1.111160
- | RE_POSITION Moving by 0.283838 1.310481 1.916925
- | RE_POSITION Moving by -1.642761 -0.307175 -0.775247
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 342.64 PRESS = 0.0
- Etot = -30.9529 EKtot = 27.9164 EPtot = -58.8693
- BOND = 7.7691 ANGLE = 16.8097 DIHED = 23.3774
- 1-4 NB = 5.5150 1-4 EEL = 221.9378 VDWAALS = 3.3062
- EELEC = -337.5845 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.498690 -0.934067 2.360428
- | RE_POSITION Moving by 0.703682 -0.084673 1.336158
- | RE_POSITION Moving by 1.292634 -1.241212 1.191819
- | RE_POSITION Moving by -0.297151 -2.838288 -0.278912
- | RE_POSITION Moving by 1.315942 -4.094036 -1.366266
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 267.09 PRESS = 0.0
- Etot = -42.3338 EKtot = 21.7608 EPtot = -64.0946
- BOND = 3.3773 ANGLE = 21.5348 DIHED = 23.3178
- 1-4 NB = 4.6661 1-4 EEL = 211.8049 VDWAALS = 1.5705
- EELEC = -330.3661 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.156708 -4.293737 -0.217019
- | RE_POSITION Moving by -0.796569 3.100525 -1.824903
- | RE_POSITION Moving by 0.080992 1.904037 -2.270590
- | RE_POSITION Moving by 2.733342 -1.800939 -1.670687
- | RE_POSITION Moving by 1.338371 -0.527329 -1.223154
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 285.34 PRESS = 0.0
- Etot = -40.0590 EKtot = 23.2477 EPtot = -63.3067
- BOND = 4.3206 ANGLE = 19.0339 DIHED = 21.6956
- 1-4 NB = 3.5081 1-4 EEL = 215.9097 VDWAALS = 4.9565
- EELEC = -332.7311 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.857342 -0.373965 -0.391203
- | RE_POSITION Moving by -0.204599 -0.900033 1.019952
- | RE_POSITION Moving by -1.908947 -0.461107 4.522703
- | RE_POSITION Moving by 3.296598 1.103223 2.370235
- | RE_POSITION Moving by 2.726197 -0.943020 0.287280
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 315.03 PRESS = 0.0
- Etot = -40.5307 EKtot = 25.6670 EPtot = -66.1978
- BOND = 4.9465 ANGLE = 18.4379 DIHED = 21.6411
- 1-4 NB = 3.1047 1-4 EEL = 218.8476 VDWAALS = 10.8252
- EELEC = -344.0007 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.091441 -0.395962 -1.602035
- | RE_POSITION Moving by -1.649670 1.020424 -1.080589
- | RE_POSITION Moving by -1.964354 0.959535 -1.064372
- | RE_POSITION Moving by -0.718634 0.890580 2.471499
- | RE_POSITION Moving by -0.669342 0.129972 -2.330948
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 283.30 PRESS = 0.0
- Etot = -39.5933 EKtot = 23.0816 EPtot = -62.6749
- BOND = 7.4093 ANGLE = 16.9772 DIHED = 21.1659
- 1-4 NB = 4.6538 1-4 EEL = 223.4533 VDWAALS = 3.6097
- EELEC = -339.9442 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.911142 -0.540646 1.685078
- | RE_POSITION Moving by 1.525889 -0.080686 -1.150063
- | RE_POSITION Moving by -1.985569 0.677658 -2.796539
- | RE_POSITION Moving by -2.487335 -0.537879 -1.935873
- | RE_POSITION Moving by 1.134107 0.032408 1.694545
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 314.52 PRESS = 0.0
- Etot = -33.9234 EKtot = 25.6253 EPtot = -59.5487
- BOND = 6.0376 ANGLE = 21.4295 DIHED = 20.3488
- 1-4 NB = 2.5142 1-4 EEL = 216.8122 VDWAALS = 6.1143
- EELEC = -332.8054 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.897634 -1.010172 0.849510
- | RE_POSITION Moving by 1.537844 0.829967 0.257996
- | RE_POSITION Moving by -0.369803 -0.439218 -0.909857
- | RE_POSITION Moving by 0.799993 -1.677437 -3.390214
- | RE_POSITION Moving by 0.050212 -0.591960 0.701635
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 400.39 PRESS = 0.0
- Etot = -30.9547 EKtot = 32.6220 EPtot = -63.5767
- BOND = 3.4909 ANGLE = 18.0450 DIHED = 22.1637
- 1-4 NB = 4.5571 1-4 EEL = 223.6675 VDWAALS = 3.5663
- EELEC = -339.0673 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.868694 -0.749579 -0.323181
- | RE_POSITION Moving by -1.745156 -0.109014 1.758769
- | RE_POSITION Moving by 1.585084 1.703497 0.017954
- | RE_POSITION Moving by -1.144621 -2.888822 1.536545
- | RE_POSITION Moving by -1.246884 2.537458 0.402714
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 323.87 PRESS = 0.0
- Etot = -34.4793 EKtot = 26.3876 EPtot = -60.8668
- BOND = 7.5047 ANGLE = 18.7691 DIHED = 21.2400
- 1-4 NB = 3.6848 1-4 EEL = 219.8210 VDWAALS = -1.0626
- EELEC = -330.8238 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.193001 -0.084306 -1.151838
- | RE_POSITION Moving by 0.377551 -0.060211 2.099567
- | RE_POSITION Moving by 0.199882 -1.286358 5.465445
- | RE_POSITION Moving by -0.108982 -1.280443 0.700885
- | RE_POSITION Moving by -3.390005 1.132726 0.484758
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 262.78 PRESS = 0.0
- Etot = -46.8389 EKtot = 21.4102 EPtot = -68.2491
- BOND = 7.0034 ANGLE = 17.0815 DIHED = 19.0360
- 1-4 NB = 4.0094 1-4 EEL = 216.2538 VDWAALS = 2.9730
- EELEC = -334.6061 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.209294 -0.795967 -1.980515
- | RE_POSITION Moving by 2.188090 -0.232312 0.242389
- | RE_POSITION Moving by 1.434161 -0.655990 0.746455
- | RE_POSITION Moving by 1.644471 3.346273 -1.673349
- | RE_POSITION Moving by 2.708257 1.800496 0.997177
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 343.94 PRESS = 0.0
- Etot = -29.6923 EKtot = 28.0228 EPtot = -57.7151
- BOND = 6.4339 ANGLE = 22.3705 DIHED = 26.8966
- 1-4 NB = 2.6657 1-4 EEL = 212.8469 VDWAALS = 5.2089
- EELEC = -334.1375 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.365727 0.082043 -0.632312
- | RE_POSITION Moving by -2.325662 -1.348923 -0.399515
- | RE_POSITION Moving by -1.823941 -1.688674 3.271152
- | RE_POSITION Moving by -1.170791 -1.563545 1.791283
- | RE_POSITION Moving by -0.591127 -0.302999 0.066870
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 357.52 PRESS = 0.0
- Etot = -31.4438 EKtot = 29.1292 EPtot = -60.5730
- BOND = 6.6340 ANGLE = 21.3286 DIHED = 22.9657
- 1-4 NB = 4.2042 1-4 EEL = 214.7526 VDWAALS = 5.9666
- EELEC = -336.4246 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.776576 -0.109672 0.527992
- | RE_POSITION Moving by -0.507391 0.728251 -1.532543
- | RE_POSITION Moving by 0.515324 -3.208918 -1.501786
- | RE_POSITION Moving by -0.218563 0.010855 1.584704
- | RE_POSITION Moving by 1.864038 -1.425191 0.688930
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 364.38 PRESS = 0.0
- Etot = -40.1104 EKtot = 29.6875 EPtot = -69.7979
- BOND = 4.3029 ANGLE = 13.0279 DIHED = 21.4761
- 1-4 NB = 4.7944 1-4 EEL = 221.2308 VDWAALS = 4.2830
- EELEC = -338.9130 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.194495 -1.966290 -3.023326
- | RE_POSITION Moving by 1.909229 -1.240973 -0.088919
- | RE_POSITION Moving by -1.130881 0.325918 -0.345729
- | RE_POSITION Moving by 0.008752 -1.600252 -0.139418
- | RE_POSITION Moving by -1.522784 0.061137 -0.514841
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 304.40 PRESS = 0.0
- Etot = -46.0861 EKtot = 24.8010 EPtot = -70.8871
- BOND = 3.7494 ANGLE = 12.4840 DIHED = 23.2945
- 1-4 NB = 2.4479 1-4 EEL = 221.1699 VDWAALS = 4.1989
- EELEC = -338.2317 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.455735 0.586842 -1.729115
- | RE_POSITION Moving by 0.193172 -0.707370 1.047392
- | RE_POSITION Moving by 1.587029 0.503603 0.675368
- | RE_POSITION Moving by 1.810618 -1.088789 0.278360
- | RE_POSITION Moving by -3.604880 0.318492 2.368008
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 340.02 PRESS = 0.0
- Etot = -37.8415 EKtot = 27.7034 EPtot = -65.5450
- BOND = 2.6578 ANGLE = 20.5099 DIHED = 20.2320
- 1-4 NB = 3.8793 1-4 EEL = 216.6852 VDWAALS = 8.3660
- EELEC = -337.8752 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.465815 -0.722826 -1.034620
- | RE_POSITION Moving by 0.937679 -1.338259 0.741262
- | RE_POSITION Moving by -0.450934 0.449323 1.836507
- | RE_POSITION Moving by -2.885486 -0.293934 -2.625608
- | RE_POSITION Moving by -1.189018 2.900721 0.386962
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 349.94 PRESS = 0.0
- Etot = -40.4049 EKtot = 28.5112 EPtot = -68.9161
- BOND = 3.3256 ANGLE = 19.9963 DIHED = 19.5358
- 1-4 NB = 3.5086 1-4 EEL = 215.0205 VDWAALS = 0.9779
- EELEC = -331.2806 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.129038 1.632138 -0.572582
- | RE_POSITION Moving by -0.416453 1.111980 -0.781347
- | RE_POSITION Moving by -2.023825 0.928576 0.672612
- | RE_POSITION Moving by -3.374948 0.239390 -0.360633
- | RE_POSITION Moving by 0.329527 0.630827 -2.837001
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 272.38 PRESS = 0.0
- Etot = -43.6330 EKtot = 22.1917 EPtot = -65.8247
- BOND = 4.5276 ANGLE = 16.0739 DIHED = 22.2573
- 1-4 NB = 4.7896 1-4 EEL = 225.1173 VDWAALS = 6.7833
- EELEC = -345.3736 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.048195 0.828501 -3.306688
- | RE_POSITION Moving by -0.595576 -0.755189 -1.276451
- | RE_POSITION Moving by -3.368609 -2.036807 0.807343
- | RE_POSITION Moving by -2.581645 1.884783 -1.408414
- | RE_POSITION Moving by -0.398765 2.162197 -0.176174
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 247.42 PRESS = 0.0
- Etot = -43.5375 EKtot = 20.1586 EPtot = -63.6961
- BOND = 8.5186 ANGLE = 17.0868 DIHED = 23.4898
- 1-4 NB = 2.8034 1-4 EEL = 218.3153 VDWAALS = 9.1431
- EELEC = -343.0530 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.153847 -2.155127 0.319721
- | RE_POSITION Moving by 0.433583 3.386976 -1.165456
- | RE_POSITION Moving by 0.906607 1.463159 -1.330920
- | RE_POSITION Moving by 0.092880 -2.061341 -1.114441
- | RE_POSITION Moving by -1.483345 0.535271 -1.094250
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 280.14 PRESS = 0.0
- Etot = -45.4780 EKtot = 22.8246 EPtot = -68.3026
- BOND = 4.7664 ANGLE = 17.1998 DIHED = 18.2291
- 1-4 NB = 2.3887 1-4 EEL = 216.2384 VDWAALS = 1.4436
- EELEC = -328.5686 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.715075 0.338143 -0.603609
- | RE_POSITION Moving by -0.000066 0.821257 -0.676451
- | RE_POSITION Moving by -0.728743 -0.240720 -0.784869
- | RE_POSITION Moving by -1.215241 -0.803812 -0.346438
- | RE_POSITION Moving by -1.691477 -0.898183 1.178937
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 188.33 PRESS = 0.0
- Etot = -45.7602 EKtot = 15.3443 EPtot = -61.1044
- BOND = 12.8844 ANGLE = 18.0096 DIHED = 21.6706
- 1-4 NB = 3.2093 1-4 EEL = 220.9999 VDWAALS = 8.3743
- EELEC = -346.2527 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.099604 0.957608 2.613601
- | RE_POSITION Moving by -1.741423 -1.120632 -0.811577
- | RE_POSITION Moving by -2.382664 -0.441363 -0.629318
- | RE_POSITION Moving by 0.755481 -0.988185 -0.106059
- | RE_POSITION Moving by 0.977805 0.336781 -2.727113
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 206.04 PRESS = 0.0
- Etot = -52.5780 EKtot = 16.7874 EPtot = -69.3655
- BOND = 3.5063 ANGLE = 17.8254 DIHED = 20.2147
- 1-4 NB = 3.5756 1-4 EEL = 218.1720 VDWAALS = 3.8186
- EELEC = -336.4780 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.495073 -0.649027 -3.913313
- | RE_POSITION Moving by 2.022921 -1.007651 0.358202
- | RE_POSITION Moving by -0.075815 2.014222 0.082871
- | RE_POSITION Moving by -1.233036 0.541010 -1.200726
- | RE_POSITION Moving by -1.651043 2.822448 0.729506
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 293.02 PRESS = 0.0
- Etot = -33.2583 EKtot = 23.8736 EPtot = -57.1320
- BOND = 7.5345 ANGLE = 28.7556 DIHED = 19.8219
- 1-4 NB = 4.2599 1-4 EEL = 219.8107 VDWAALS = 2.0039
- EELEC = -339.3185 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.424461 -0.030420 4.167588
- | RE_POSITION Moving by 0.495545 1.908994 1.106635
- | RE_POSITION Moving by 0.070457 1.813824 3.035058
- | RE_POSITION Moving by 0.599297 -0.620002 1.976710
- | RE_POSITION Moving by 0.310472 3.609964 0.607310
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 387.34 PRESS = 0.0
- Etot = -30.1373 EKtot = 31.5584 EPtot = -61.6957
- BOND = 5.1061 ANGLE = 21.1727 DIHED = 21.0009
- 1-4 NB = 3.3585 1-4 EEL = 215.5811 VDWAALS = -0.9404
- EELEC = -326.9745 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.514322 1.986342 1.760641
- | RE_POSITION Moving by 1.960408 1.871880 -0.572862
- | RE_POSITION Moving by 2.059978 -1.051571 -0.953826
- | RE_POSITION Moving by 2.732584 -1.599322 1.102570
- | RE_POSITION Moving by 2.115219 3.432597 0.997882
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 295.45 PRESS = 0.0
- Etot = -44.8686 EKtot = 24.0716 EPtot = -68.9401
- BOND = 4.0956 ANGLE = 16.2853 DIHED = 19.5826
- 1-4 NB = 4.1375 1-4 EEL = 219.1008 VDWAALS = 2.8452
- EELEC = -334.9872 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.074829 -1.577117 0.622227
- | RE_POSITION Moving by 2.040226 0.062621 0.435351
- | RE_POSITION Moving by 1.803332 1.985342 0.372589
- | RE_POSITION Moving by 1.568506 -0.783930 0.009941
- | RE_POSITION Moving by 1.190420 3.169047 -0.495812
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 336.03 PRESS = 0.0
- Etot = -32.0088 EKtot = 27.3783 EPtot = -59.3872
- BOND = 6.3430 ANGLE = 24.2707 DIHED = 21.5800
- 1-4 NB = 3.9645 1-4 EEL = 210.0506 VDWAALS = 3.7874
- EELEC = -329.3834 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.196125 -0.328634 -0.597153
- | RE_POSITION Moving by -5.103879 -1.090500 0.797004
- | RE_POSITION Moving by -3.679372 -0.935606 1.581960
- | RE_POSITION Moving by -0.698002 1.789139 -2.007214
- | RE_POSITION Moving by -0.341917 2.984059 2.063820
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 281.76 PRESS = 0.0
- Etot = -43.8097 EKtot = 22.9564 EPtot = -66.7661
- BOND = 3.6330 ANGLE = 16.3580 DIHED = 23.2966
- 1-4 NB = 3.5767 1-4 EEL = 213.7704 VDWAALS = 6.5426
- EELEC = -333.9435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.317987 2.446427 2.813436
- | RE_POSITION Moving by -0.868263 1.454698 3.285256
- | RE_POSITION Moving by -0.915416 0.341731 1.147898
- | RE_POSITION Moving by 0.455322 -0.340783 1.867437
- | RE_POSITION Moving by -1.076771 1.903189 3.230562
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 323.47 PRESS = 0.0
- Etot = -33.2355 EKtot = 26.3550 EPtot = -59.5905
- BOND = 9.2350 ANGLE = 22.6599 DIHED = 22.4874
- 1-4 NB = 3.3058 1-4 EEL = 215.1919 VDWAALS = 4.3205
- EELEC = -336.7911 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.295428 0.798833 0.458317
- | RE_POSITION Moving by 1.236050 -0.698053 -0.444310
- | RE_POSITION Moving by 1.421421 -2.144683 0.823725
- | RE_POSITION Moving by -1.048082 3.334147 0.484147
- | RE_POSITION Moving by 1.275939 -2.807925 -1.379837
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 273.75 PRESS = 0.0
- Etot = -44.2689 EKtot = 22.3038 EPtot = -66.5727
- BOND = 2.4741 ANGLE = 15.7871 DIHED = 22.7759
- 1-4 NB = 4.6853 1-4 EEL = 218.8843 VDWAALS = 6.4880
- EELEC = -337.6675 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.002872 -0.157059 0.798559
- | RE_POSITION Moving by 0.298570 0.085215 0.910350
- | RE_POSITION Moving by 0.530286 -1.663036 2.091116
- | RE_POSITION Moving by -1.096267 -2.457462 0.509331
- | RE_POSITION Moving by -1.828545 -0.386439 0.520521
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 229.45 PRESS = 0.0
- Etot = -40.8314 EKtot = 18.6942 EPtot = -59.5255
- BOND = 6.2329 ANGLE = 26.9614 DIHED = 21.6519
- 1-4 NB = 4.1221 1-4 EEL = 213.7550 VDWAALS = 5.1176
- EELEC = -337.3665 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.919062 -1.279636 2.705133
- | RE_POSITION Moving by 1.384039 2.021429 -0.999234
- | RE_POSITION Moving by 0.797703 0.975270 -0.274112
- | RE_POSITION Moving by -0.082640 1.473868 0.132867
- | RE_POSITION Moving by 2.478964 -3.813068 1.997893
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 322.24 PRESS = 0.0
- Etot = -33.3196 EKtot = 26.2547 EPtot = -59.5743
- BOND = 6.9252 ANGLE = 24.7074 DIHED = 21.5667
- 1-4 NB = 2.9017 1-4 EEL = 218.8237 VDWAALS = 0.1531
- EELEC = -334.6521 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.650262 -3.464305 -0.822428
- | RE_POSITION Moving by 2.516928 -2.941266 -1.862649
- | RE_POSITION Moving by 0.048798 -0.081304 -0.912674
- | RE_POSITION Moving by 1.642269 -4.315841 -0.689868
- | RE_POSITION Moving by 0.406072 -0.639229 -2.312103
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 264.44 PRESS = 0.0
- Etot = -45.6310 EKtot = 21.5450 EPtot = -67.1760
- BOND = 3.6313 ANGLE = 14.1210 DIHED = 21.1078
- 1-4 NB = 3.0347 1-4 EEL = 218.0142 VDWAALS = 2.9823
- EELEC = -330.0672 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.536095 -1.871034 -0.390698
- | RE_POSITION Moving by 3.208389 0.625202 -1.056606
- | RE_POSITION Moving by 0.035490 -0.106322 3.610493
- | RE_POSITION Moving by -1.040931 -0.006556 -0.071434
- | RE_POSITION Moving by -0.410211 1.839964 1.656528
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 266.28 PRESS = 0.0
- Etot = -36.0800 EKtot = 21.6951 EPtot = -57.7751
- BOND = 4.1287 ANGLE = 18.1849 DIHED = 25.9394
- 1-4 NB = 5.5377 1-4 EEL = 213.6660 VDWAALS = -0.1366
- EELEC = -325.0952 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.100195 -2.332813 1.848523
- | RE_POSITION Moving by 0.234634 -2.469172 1.491952
- | RE_POSITION Moving by 0.264323 -2.081722 -0.939011
- | RE_POSITION Moving by 0.753007 -2.040441 1.548225
- | RE_POSITION Moving by 2.009636 -1.178897 2.064107
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 209.53 PRESS = 0.0
- Etot = -41.3469 EKtot = 17.0713 EPtot = -58.4182
- BOND = 7.6989 ANGLE = 22.5929 DIHED = 23.3849
- 1-4 NB = 3.6590 1-4 EEL = 212.4025 VDWAALS = 6.1571
- EELEC = -334.3136 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.241443 1.147095 -1.038642
- | RE_POSITION Moving by 0.482462 -0.781871 -0.345468
- | RE_POSITION Moving by -1.349330 1.044340 0.736195
- | RE_POSITION Moving by -0.467381 -1.234496 1.556335
- | RE_POSITION Moving by -0.189708 -0.542937 1.959894
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 377.73 PRESS = 0.0
- Etot = -32.8650 EKtot = 30.7759 EPtot = -63.6408
- BOND = 2.1577 ANGLE = 20.5776 DIHED = 25.8003
- 1-4 NB = 3.5389 1-4 EEL = 220.6362 VDWAALS = 2.2026
- EELEC = -338.5541 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.490204 2.317479 0.214741
- | RE_POSITION Moving by -1.572514 2.364535 -1.081317
- | RE_POSITION Moving by -1.094122 2.687229 -3.157725
- | RE_POSITION Moving by -1.572739 -0.551024 -0.946742
- | RE_POSITION Moving by -0.225597 0.069652 1.994893
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 293.10 PRESS = 0.0
- Etot = -42.7157 EKtot = 23.8804 EPtot = -66.5961
- BOND = 7.3484 ANGLE = 18.9505 DIHED = 20.3629
- 1-4 NB = 2.1709 1-4 EEL = 217.4980 VDWAALS = 0.4579
- EELEC = -333.3847 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.810443 -1.538684 -1.179945
- | RE_POSITION Moving by -0.369625 -0.573219 -1.537352
- | RE_POSITION Moving by 0.824655 1.024380 1.346749
- | RE_POSITION Moving by -0.210010 0.537772 1.495897
- | RE_POSITION Moving by -0.903468 0.815517 0.667236
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 312.53 PRESS = 0.0
- Etot = -34.0098 EKtot = 25.4630 EPtot = -59.4729
- BOND = 7.2794 ANGLE = 18.4892 DIHED = 19.7819
- 1-4 NB = 3.3040 1-4 EEL = 217.0024 VDWAALS = 1.0195
- EELEC = -326.3493 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.317043 1.321367 2.146200
- | RE_POSITION Moving by 0.511253 -2.419934 0.988398
- | RE_POSITION Moving by -0.877743 -0.074089 2.193984
- | RE_POSITION Moving by 0.116207 -0.493620 2.008246
- | RE_POSITION Moving by 0.499241 -0.634136 -1.505759
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 329.72 PRESS = 0.0
- Etot = -43.9921 EKtot = 26.8636 EPtot = -70.8557
- BOND = 3.8216 ANGLE = 16.4762 DIHED = 20.3419
- 1-4 NB = 2.8479 1-4 EEL = 218.1754 VDWAALS = 5.1737
- EELEC = -337.6924 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.945582 0.794188 -1.633621
- | RE_POSITION Moving by 0.118940 -0.995228 -0.971025
- | RE_POSITION Moving by 0.025702 -0.003656 -0.938757
- | RE_POSITION Moving by 1.370341 -1.312551 0.552057
- | RE_POSITION Moving by 0.938476 0.803621 0.249900
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 288.61 PRESS = 0.0
- Etot = -39.0655 EKtot = 23.5146 EPtot = -62.5801
- BOND = 7.9773 ANGLE = 19.0970 DIHED = 21.4398
- 1-4 NB = 3.8411 1-4 EEL = 216.9515 VDWAALS = 2.3064
- EELEC = -334.1932 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.219636 -0.834210 0.514152
- | RE_POSITION Moving by 1.113319 -1.018022 -1.579199
- | RE_POSITION Moving by 0.447933 0.607771 -0.759284
- | RE_POSITION Moving by 2.653822 1.287223 -2.090842
- | RE_POSITION Moving by -0.549940 1.150191 -0.237256
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 286.57 PRESS = 0.0
- Etot = -42.0043 EKtot = 23.3479 EPtot = -65.3522
- BOND = 4.7889 ANGLE = 20.5013 DIHED = 22.7065
- 1-4 NB = 3.6734 1-4 EEL = 217.5787 VDWAALS = 3.2557
- EELEC = -337.8567 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.312779 -0.277700 0.951882
- | RE_POSITION Moving by -1.229044 -0.563427 -0.743711
- | RE_POSITION Moving by -0.560894 0.700383 -0.761290
- | RE_POSITION Moving by 0.863885 1.053525 -1.730529
- | RE_POSITION Moving by -1.533420 -0.127788 -0.409804
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 344.50 PRESS = 0.0
- Etot = -40.7859 EKtot = 28.0683 EPtot = -68.8542
- BOND = 4.9381 ANGLE = 16.4940 DIHED = 17.9714
- 1-4 NB = 3.6746 1-4 EEL = 215.9896 VDWAALS = 2.7795
- EELEC = -330.7015 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.041872 -1.482596 -1.174995
- | RE_POSITION Moving by -0.616682 -1.452359 0.050342
- | RE_POSITION Moving by 1.480752 -0.375551 0.598971
- | RE_POSITION Moving by -1.275437 -1.333795 2.282013
- | RE_POSITION Moving by 0.288786 0.220055 1.270966
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 321.88 PRESS = 0.0
- Etot = -41.6343 EKtot = 26.2248 EPtot = -67.8590
- BOND = 4.9838 ANGLE = 19.1315 DIHED = 19.2592
- 1-4 NB = 3.2684 1-4 EEL = 211.6395 VDWAALS = 8.7778
- EELEC = -334.9193 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.938280 1.825261 0.987629
- | RE_POSITION Moving by -0.237228 -0.989707 -1.575383
- | RE_POSITION Moving by 0.962482 -0.885470 0.726800
- | RE_POSITION Moving by -2.074921 3.515844 -0.151345
- | RE_POSITION Moving by -0.723601 -0.470755 0.299258
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 241.86 PRESS = 0.0
- Etot = -47.5194 EKtot = 19.7052 EPtot = -67.2246
- BOND = 6.2596 ANGLE = 19.2536 DIHED = 19.5529
- 1-4 NB = 2.6260 1-4 EEL = 212.5859 VDWAALS = 5.4700
- EELEC = -332.9726 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.488757 0.507985 1.710553
- | RE_POSITION Moving by 2.872637 1.532948 1.719659
- | RE_POSITION Moving by 1.599170 -1.115122 -3.435891
- | RE_POSITION Moving by 0.962306 -2.450157 -1.491889
- | RE_POSITION Moving by 1.099441 -0.231465 -1.900708
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 280.59 PRESS = 0.0
- Etot = -43.4148 EKtot = 22.8611 EPtot = -66.2760
- BOND = 2.2997 ANGLE = 14.1155 DIHED = 21.0412
- 1-4 NB = 5.5362 1-4 EEL = 217.9866 VDWAALS = 1.4567
- EELEC = -328.7120 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.425207 0.799008 0.023894
- | RE_POSITION Moving by 0.134068 -0.622664 0.306789
- | RE_POSITION Moving by -1.926719 1.760970 -1.289429
- | RE_POSITION Moving by 0.011045 4.712716 -2.067346
- | RE_POSITION Moving by -2.242486 2.669162 -7.320035
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 285.84 PRESS = 0.0
- Etot = -34.0219 EKtot = 23.2889 EPtot = -57.3108
- BOND = 4.1361 ANGLE = 25.2702 DIHED = 21.4153
- 1-4 NB = 4.5178 1-4 EEL = 215.3123 VDWAALS = 7.4981
- EELEC = -335.4607 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.706809 -1.005263 -2.014640
- | RE_POSITION Moving by 0.159303 0.603753 -1.860285
- | RE_POSITION Moving by 0.510574 2.296164 -1.611311
- | RE_POSITION Moving by -2.158720 1.677402 -0.736966
- | RE_POSITION Moving by -2.199850 3.134576 -1.747059
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 302.58 PRESS = 0.0
- Etot = -31.3298 EKtot = 24.6525 EPtot = -55.9824
- BOND = 11.3595 ANGLE = 22.5892 DIHED = 22.5185
- 1-4 NB = 3.0676 1-4 EEL = 215.3943 VDWAALS = 4.1145
- EELEC = -335.0259 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.508161 0.206105 2.633989
- | RE_POSITION Moving by 0.574966 1.264076 1.448389
- | RE_POSITION Moving by 0.892979 -0.242305 0.814182
- | RE_POSITION Moving by -0.728519 -2.850590 -0.906440
- | RE_POSITION Moving by -2.141392 -0.776980 -0.464440
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 259.87 PRESS = 0.0
- Etot = -39.1939 EKtot = 21.1726 EPtot = -60.3665
- BOND = 4.3706 ANGLE = 17.3511 DIHED = 23.3825
- 1-4 NB = 4.0317 1-4 EEL = 216.5102 VDWAALS = 5.6472
- EELEC = -331.6599 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.748966 -1.119466 -0.213771
- | RE_POSITION Moving by -1.531216 1.349725 -0.297277
- | RE_POSITION Moving by -3.044136 2.221491 -0.771087
- | RE_POSITION Moving by 1.915153 -1.246169 0.410672
- | RE_POSITION Moving by -4.231798 0.091856 -1.515984
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 375.01 PRESS = 0.0
- Etot = -26.6993 EKtot = 30.5540 EPtot = -57.2533
- BOND = 4.6847 ANGLE = 19.3847 DIHED = 26.4583
- 1-4 NB = 4.5177 1-4 EEL = 223.3483 VDWAALS = 2.4041
- EELEC = -338.0511 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.442934 0.824468 2.664244
- | RE_POSITION Moving by -1.099761 0.995824 0.718389
- | RE_POSITION Moving by -2.432366 0.180368 1.834389
- | RE_POSITION Moving by 0.278545 1.913139 1.174890
- | RE_POSITION Moving by 4.350779 -1.005596 -1.275552
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 317.44 PRESS = 0.0
- Etot = -38.7872 EKtot = 25.8635 EPtot = -64.6507
- BOND = 6.3991 ANGLE = 18.7229 DIHED = 22.1558
- 1-4 NB = 2.6989 1-4 EEL = 221.8664 VDWAALS = 4.7463
- EELEC = -341.2400 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.541980 0.847702 -0.200079
- | RE_POSITION Moving by -1.120911 0.693408 1.633700
- | RE_POSITION Moving by -1.417783 2.124105 -0.536374
- | RE_POSITION Moving by -0.571688 1.940663 -0.620634
- | RE_POSITION Moving by 0.550921 0.587697 1.160034
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 279.60 PRESS = 0.0
- Etot = -38.4929 EKtot = 22.7804 EPtot = -61.2734
- BOND = 8.7815 ANGLE = 16.9760 DIHED = 24.3591
- 1-4 NB = 3.8642 1-4 EEL = 215.6220 VDWAALS = -0.1410
- EELEC = -330.7352 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.334546 0.872050 0.516147
- | RE_POSITION Moving by -0.236922 -0.907249 -1.009689
- | RE_POSITION Moving by -1.339853 0.932886 -0.108249
- | RE_POSITION Moving by -0.748636 3.956538 1.888279
- | RE_POSITION Moving by 1.983485 0.544764 -0.641293
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 278.82 PRESS = 0.0
- Etot = -45.2286 EKtot = 22.7166 EPtot = -67.9452
- BOND = 4.3925 ANGLE = 14.8046 DIHED = 21.2002
- 1-4 NB = 4.4232 1-4 EEL = 217.7830 VDWAALS = 5.0736
- EELEC = -335.6223 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.134755 -1.308776 0.665892
- | RE_POSITION Moving by 0.864321 1.073168 -1.672453
- | RE_POSITION Moving by 2.253557 1.551906 -0.442478
- | RE_POSITION Moving by -0.619673 3.164811 1.292253
- | RE_POSITION Moving by -1.858912 1.069384 0.139956
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 337.75 PRESS = 0.0
- Etot = -38.3667 EKtot = 27.5180 EPtot = -65.8847
- BOND = 3.9800 ANGLE = 17.0779 DIHED = 21.9228
- 1-4 NB = 4.3724 1-4 EEL = 218.3597 VDWAALS = -1.5443
- EELEC = -330.0532 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.029226 -3.420354 -0.823056
- | RE_POSITION Moving by 0.741263 -0.585973 0.385078
- | RE_POSITION Moving by -1.097729 -0.643960 -0.018695
- | RE_POSITION Moving by -2.227380 3.182716 1.871568
- | RE_POSITION Moving by -1.922850 0.815312 0.479340
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 234.73 PRESS = 0.0
- Etot = -42.2256 EKtot = 19.1244 EPtot = -61.3500
- BOND = 7.2322 ANGLE = 23.1908 DIHED = 19.9216
- 1-4 NB = 2.4770 1-4 EEL = 217.3393 VDWAALS = 3.8833
- EELEC = -335.3941 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.305387 -0.429580 -1.064701
- | RE_POSITION Moving by -0.132470 -2.083727 0.089683
- | RE_POSITION Moving by -0.018906 0.420446 2.006763
- | RE_POSITION Moving by 1.130058 -2.641047 1.850233
- | RE_POSITION Moving by 0.486783 -0.630937 2.399784
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 320.38 PRESS = 0.0
- Etot = -38.1050 EKtot = 26.1029 EPtot = -64.2079
- BOND = 7.7921 ANGLE = 14.9814 DIHED = 19.2197
- 1-4 NB = 4.3089 1-4 EEL = 217.2125 VDWAALS = 2.5612
- EELEC = -330.2838 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.665436 -1.468992 3.025986
- | RE_POSITION Moving by 1.593848 -1.032296 0.772945
- | RE_POSITION Moving by 0.736827 -1.399499 1.304515
- | RE_POSITION Moving by -0.245683 -0.907524 -1.183104
- | RE_POSITION Moving by 0.469938 0.209028 -1.295901
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 296.42 PRESS = 0.0
- Etot = -32.9947 EKtot = 24.1507 EPtot = -57.1454
- BOND = 4.2680 ANGLE = 23.5750 DIHED = 21.2878
- 1-4 NB = 5.0887 1-4 EEL = 216.7262 VDWAALS = 5.4844
- EELEC = -333.5755 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.612002 -0.270559 0.840682
- | RE_POSITION Moving by -1.316387 -2.566465 2.227911
- | RE_POSITION Moving by -1.993025 1.313242 -2.755641
- | RE_POSITION Moving by 1.007876 0.581006 -1.991622
- | RE_POSITION Moving by 1.261749 -0.062085 1.814059
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 288.22 PRESS = 0.0
- Etot = -41.3767 EKtot = 23.4830 EPtot = -64.8597
- BOND = 8.5426 ANGLE = 14.0487 DIHED = 20.9789
- 1-4 NB = 2.4755 1-4 EEL = 217.1092 VDWAALS = 0.5767
- EELEC = -328.5914 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.444825 0.688395 0.106756
- | RE_POSITION Moving by -0.112807 2.308059 -0.528786
- | RE_POSITION Moving by -1.030412 2.103709 -0.789875
- | RE_POSITION Moving by 1.470402 2.118896 -0.697133
- | RE_POSITION Moving by 0.902292 0.682106 -0.896282
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 293.35 PRESS = 0.0
- Etot = -40.3088 EKtot = 23.9007 EPtot = -64.2096
- BOND = 6.9490 ANGLE = 19.7841 DIHED = 21.3953
- 1-4 NB = 2.8500 1-4 EEL = 215.7550 VDWAALS = 7.7706
- EELEC = -338.7135 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.479264 0.671834 -2.047493
- | RE_POSITION Moving by -0.716013 -0.278757 -2.218393
- | RE_POSITION Moving by -0.916259 0.787847 0.445213
- | RE_POSITION Moving by 0.576630 -1.056964 -0.565077
- | RE_POSITION Moving by 0.330856 0.689459 -1.349491
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 237.58 PRESS = 0.0
- Etot = -47.8574 EKtot = 19.3567 EPtot = -67.2141
- BOND = 4.0005 ANGLE = 18.2671 DIHED = 22.8729
- 1-4 NB = 3.2193 1-4 EEL = 223.0464 VDWAALS = 4.5160
- EELEC = -343.1363 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.009279 -0.787815 1.001558
- | RE_POSITION Moving by 0.704134 -1.450971 0.388627
- | RE_POSITION Moving by -0.615566 -1.462931 0.735364
- | RE_POSITION Moving by 0.855780 -1.742624 -0.719193
- | RE_POSITION Moving by 0.560735 0.716900 -1.413542
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 247.97 PRESS = 0.0
- Etot = -39.0430 EKtot = 20.2033 EPtot = -59.2463
- BOND = 5.0790 ANGLE = 24.8389 DIHED = 23.1379
- 1-4 NB = 4.0182 1-4 EEL = 219.0456 VDWAALS = 5.2131
- EELEC = -340.5790 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.582680 1.778512 -2.624620
- | RE_POSITION Moving by -2.926680 2.666854 0.407297
- | RE_POSITION Moving by -0.569991 0.162265 1.097939
- | RE_POSITION Moving by 3.222818 0.201413 1.741726
- | RE_POSITION Moving by 1.888069 -0.464864 1.247133
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 353.67 PRESS = 0.0
- Etot = -30.7851 EKtot = 28.8152 EPtot = -59.6003
- BOND = 4.7362 ANGLE = 18.8102 DIHED = 20.2403
- 1-4 NB = 4.2911 1-4 EEL = 219.8960 VDWAALS = 9.4256
- EELEC = -336.9998 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.120229 0.970052 0.687051
- | RE_POSITION Moving by -0.562584 1.765607 -0.089014
- | RE_POSITION Moving by 0.311959 -0.276883 -0.408181
- | RE_POSITION Moving by -0.754139 -2.266384 1.121062
- | RE_POSITION Moving by -1.047161 -2.984901 3.905583
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 306.36 PRESS = 0.0
- Etot = -40.8902 EKtot = 24.9603 EPtot = -65.8505
- BOND = 4.7709 ANGLE = 18.8608 DIHED = 21.0889
- 1-4 NB = 2.7933 1-4 EEL = 214.8778 VDWAALS = 3.4605
- EELEC = -331.7025 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.209895 -1.063592 1.106972
- | RE_POSITION Moving by 0.582922 2.931277 -1.406959
- | RE_POSITION Moving by 2.128223 -0.763266 2.936386
- | RE_POSITION Moving by -0.376656 -1.247575 1.248847
- | RE_POSITION Moving by -3.966683 -0.368833 -1.978933
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 359.21 PRESS = 0.0
- Etot = -36.1674 EKtot = 29.2664 EPtot = -65.4338
- BOND = 5.9506 ANGLE = 17.7649 DIHED = 20.4950
- 1-4 NB = 3.6542 1-4 EEL = 217.5471 VDWAALS = 9.3003
- EELEC = -340.1458 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.209603 -1.900286 -2.606125
- | RE_POSITION Moving by 1.423657 -0.025187 -2.444044
- | RE_POSITION Moving by -1.999887 -1.240488 -0.973994
- | RE_POSITION Moving by 0.754350 -0.528121 0.441286
- | RE_POSITION Moving by 0.104394 -0.153393 0.532301
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 353.11 PRESS = 0.0
- Etot = -30.3185 EKtot = 28.7694 EPtot = -59.0879
- BOND = 2.8850 ANGLE = 23.3658 DIHED = 23.0591
- 1-4 NB = 5.5099 1-4 EEL = 222.1757 VDWAALS = 5.6365
- EELEC = -341.7200 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.806629 -1.357475 -0.796442
- | RE_POSITION Moving by -0.493334 1.068265 -0.178557
- | RE_POSITION Moving by -0.400790 -1.717380 2.125085
- | RE_POSITION Moving by -2.266683 1.689404 0.937955
- | RE_POSITION Moving by -1.711070 0.049411 1.799239
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 271.16 PRESS = 0.0
- Etot = -45.3541 EKtot = 22.0923 EPtot = -67.4465
- BOND = 5.5188 ANGLE = 22.8694 DIHED = 20.0041
- 1-4 NB = 3.7907 1-4 EEL = 210.0511 VDWAALS = 1.7761
- EELEC = -331.4567 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.618730 -3.372306 0.189324
- | RE_POSITION Moving by -1.207946 -2.702149 0.157384
- | RE_POSITION Moving by -1.489029 -0.060695 4.290615
- | RE_POSITION Moving by 0.161766 -0.428194 0.960084
- | RE_POSITION Moving by -0.572065 1.320507 0.388103
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 319.98 PRESS = 0.0
- Etot = -34.2449 EKtot = 26.0707 EPtot = -60.3155
- BOND = 8.1448 ANGLE = 23.1415 DIHED = 21.9833
- 1-4 NB = 3.4155 1-4 EEL = 218.7514 VDWAALS = 4.6900
- EELEC = -340.4420 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.746570 -1.383374 -1.226042
- | RE_POSITION Moving by 2.725291 -1.465126 -0.402853
- | RE_POSITION Moving by 1.883144 0.028151 -2.617184
- | RE_POSITION Moving by -2.368641 0.307875 -2.326897
- | RE_POSITION Moving by -1.372297 0.059150 -0.441694
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 213.02 PRESS = 0.0
- Etot = -43.1879 EKtot = 17.3556 EPtot = -60.5434
- BOND = 4.4861 ANGLE = 24.4425 DIHED = 20.5629
- 1-4 NB = 4.2862 1-4 EEL = 222.8597 VDWAALS = 0.4693
- EELEC = -337.6500 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.601102 1.136073 -0.254939
- | RE_POSITION Moving by -1.288822 -2.734513 -1.689349
- | RE_POSITION Moving by -3.915390 -2.865249 -0.321910
- | RE_POSITION Moving by -1.833882 -0.442767 -1.091383
- | RE_POSITION Moving by -1.215168 -2.201445 1.702651
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 339.92 PRESS = 0.0
- Etot = -28.4859 EKtot = 27.6951 EPtot = -56.1811
- BOND = 7.0261 ANGLE = 22.0906 DIHED = 21.2869
- 1-4 NB = 4.5922 1-4 EEL = 215.2879 VDWAALS = 3.4835
- EELEC = -329.9483 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.142475 1.655310 1.041029
- | RE_POSITION Moving by -1.511099 -0.281703 2.253855
- | RE_POSITION Moving by -0.856374 -1.786560 0.082848
- | RE_POSITION Moving by -0.182893 -1.157915 -1.519268
- | RE_POSITION Moving by 1.531565 -2.036569 0.403481
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 352.53 PRESS = 0.0
- Etot = -29.8803 EKtot = 28.7224 EPtot = -58.6027
- BOND = 9.5718 ANGLE = 22.9541 DIHED = 20.4559
- 1-4 NB = 2.5799 1-4 EEL = 213.7178 VDWAALS = 9.0357
- EELEC = -336.9178 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.601913 0.736880 -0.642312
- | RE_POSITION Moving by 1.398041 3.623473 -0.835725
- | RE_POSITION Moving by -0.999681 -0.135065 -2.465129
- | RE_POSITION Moving by 0.785072 -0.994211 -2.592876
- | RE_POSITION Moving by -0.078768 -1.950958 -0.159154
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 308.82 PRESS = 0.0
- Etot = -34.7142 EKtot = 25.1614 EPtot = -59.8757
- BOND = 5.8096 ANGLE = 22.3792 DIHED = 24.1461
- 1-4 NB = 3.2007 1-4 EEL = 219.3991 VDWAALS = 4.1529
- EELEC = -338.9632 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.964944 -0.816713 -0.723766
- | RE_POSITION Moving by -0.062475 -0.171953 -2.340242
- | RE_POSITION Moving by -1.907631 -0.500819 0.601193
- | RE_POSITION Moving by 2.803484 1.460126 -0.190375
- | RE_POSITION Moving by 2.700460 1.144450 -1.068952
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 315.99 PRESS = 0.0
- Etot = -32.6961 EKtot = 25.7452 EPtot = -58.4414
- BOND = 7.8564 ANGLE = 26.2737 DIHED = 24.2784
- 1-4 NB = 2.4796 1-4 EEL = 211.3652 VDWAALS = -0.4229
- EELEC = -330.2719 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.311170 -0.396879 -0.480272
- | RE_POSITION Moving by -1.314656 1.506443 -0.362876
- | RE_POSITION Moving by -1.127844 0.506304 2.122823
- | RE_POSITION Moving by -3.127778 -0.041875 1.964890
- | RE_POSITION Moving by -0.062809 -0.873796 0.805448
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 178.69 PRESS = 0.0
- Etot = -53.6451 EKtot = 14.5586 EPtot = -68.2037
- BOND = 7.5257 ANGLE = 9.7015 DIHED = 20.5169
- 1-4 NB = 4.2467 1-4 EEL = 222.7381 VDWAALS = 8.4735
- EELEC = -341.4061 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.380334 1.187985 1.667126
- | RE_POSITION Moving by -0.785743 -0.944821 0.574880
- | RE_POSITION Moving by -0.730266 -0.294449 -0.456667
- | RE_POSITION Moving by 0.580359 -1.592487 -3.038357
- | RE_POSITION Moving by -1.617361 1.572248 1.654898
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 239.10 PRESS = 0.0
- Etot = -45.5175 EKtot = 19.4803 EPtot = -64.9978
- BOND = 2.9258 ANGLE = 15.3761 DIHED = 20.6009
- 1-4 NB = 5.4126 1-4 EEL = 220.7867 VDWAALS = 9.3015
- EELEC = -339.4013 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.750988 1.391680 -2.164715
- | RE_POSITION Moving by -2.291558 -1.297819 -5.143262
- | RE_POSITION Moving by -1.075330 2.564575 -0.704027
- | RE_POSITION Moving by 0.321968 -0.391264 0.246822
- | RE_POSITION Moving by -2.127282 0.390745 -2.287193
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 520.57 PRESS = 0.0
- Etot = -20.7210 EKtot = 42.4137 EPtot = -63.1347
- BOND = 7.1616 ANGLE = 23.4592 DIHED = 20.4236
- 1-4 NB = 2.4123 1-4 EEL = 218.9325 VDWAALS = 3.9457
- EELEC = -339.4696 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.339951 0.266669 0.993502
- | RE_POSITION Moving by -2.032472 1.392783 -2.188859
- | RE_POSITION Moving by -1.054994 -0.858048 -2.970640
- | RE_POSITION Moving by 1.955962 -2.810768 -0.966458
- | RE_POSITION Moving by 1.819912 -2.418445 0.302784
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 222.21 PRESS = 0.0
- Etot = -50.1221 EKtot = 18.1044 EPtot = -68.2265
- BOND = 2.5003 ANGLE = 19.3843 DIHED = 21.6177
- 1-4 NB = 2.9766 1-4 EEL = 215.3567 VDWAALS = 1.7516
- EELEC = -331.8138 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.062794 0.445058 -1.494826
- | RE_POSITION Moving by 0.585619 0.313369 0.328672
- | RE_POSITION Moving by -2.010852 -1.435495 -0.596737
- | RE_POSITION Moving by 1.630650 2.407417 -0.663546
- | RE_POSITION Moving by -1.873959 2.331018 -0.628717
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 338.91 PRESS = 0.0
- Etot = -36.6160 EKtot = 27.6123 EPtot = -64.2283
- BOND = 6.2451 ANGLE = 24.6520 DIHED = 19.0746
- 1-4 NB = 3.5612 1-4 EEL = 213.8146 VDWAALS = 3.9311
- EELEC = -335.5070 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.842946 0.503217 -1.909062
- | RE_POSITION Moving by 2.045434 -1.850585 0.702036
- | RE_POSITION Moving by 2.510109 1.169363 -2.350596
- | RE_POSITION Moving by 2.693889 0.321711 -1.029381
- | RE_POSITION Moving by 0.405861 0.304166 -0.159381
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 291.24 PRESS = 0.0
- Etot = -34.7054 EKtot = 23.7290 EPtot = -58.4344
- BOND = 5.6053 ANGLE = 25.1009 DIHED = 21.7060
- 1-4 NB = 3.1281 1-4 EEL = 216.3521 VDWAALS = 2.8117
- EELEC = -333.1386 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.319820 -0.632262 0.618132
- | RE_POSITION Moving by -2.204071 -3.782645 -2.112165
- | RE_POSITION Moving by -3.280839 -1.006886 -1.253405
- | RE_POSITION Moving by -0.294243 -2.278068 -2.153694
- | RE_POSITION Moving by 2.628151 1.455053 1.116460
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 303.69 PRESS = 0.0
- Etot = -38.0100 EKtot = 24.7432 EPtot = -62.7532
- BOND = 5.5324 ANGLE = 19.4137 DIHED = 22.3833
- 1-4 NB = 2.2616 1-4 EEL = 219.6531 VDWAALS = 10.3240
- EELEC = -342.3213 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.107220 -0.525763 -1.064210
- | RE_POSITION Moving by -0.292778 0.030371 -1.638314
- | RE_POSITION Moving by -2.748085 -0.623498 2.427806
- | RE_POSITION Moving by -2.362274 0.564783 -0.147361
- | RE_POSITION Moving by 0.424577 0.777183 -2.293605
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 327.01 PRESS = 0.0
- Etot = -34.8505 EKtot = 26.6432 EPtot = -61.4936
- BOND = 8.0698 ANGLE = 17.2371 DIHED = 19.6042
- 1-4 NB = 3.7702 1-4 EEL = 221.0827 VDWAALS = -0.0225
- EELEC = -331.2351 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.239819 1.561748 -0.867758
- | RE_POSITION Moving by 0.640328 1.856809 1.085450
- | RE_POSITION Moving by 0.220594 2.458908 -1.625361
- | RE_POSITION Moving by 0.956312 0.069147 1.636789
- | RE_POSITION Moving by 0.258494 -1.945729 1.289723
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 305.85 PRESS = 0.0
- Etot = -39.5877 EKtot = 24.9194 EPtot = -64.5071
- BOND = 2.8473 ANGLE = 22.4352 DIHED = 21.3534
- 1-4 NB = 3.6550 1-4 EEL = 215.3779 VDWAALS = 5.7947
- EELEC = -335.9706 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.379196 -2.602135 0.231803
- | RE_POSITION Moving by -1.195823 2.056046 1.261309
- | RE_POSITION Moving by -1.735276 0.527576 3.381251
- | RE_POSITION Moving by -1.329611 -1.889921 2.623215
- | RE_POSITION Moving by 0.200297 -2.010801 -0.993692
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 321.62 PRESS = 0.0
- Etot = -40.7431 EKtot = 26.2038 EPtot = -66.9469
- BOND = 8.3387 ANGLE = 20.1852 DIHED = 20.3101
- 1-4 NB = 3.1763 1-4 EEL = 212.9937 VDWAALS = 3.2554
- EELEC = -335.2065 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.230290 0.881904 -1.179306
- | RE_POSITION Moving by 0.883577 -1.975082 0.059476
- | RE_POSITION Moving by 2.179358 -0.653685 0.002501
- | RE_POSITION Moving by -0.886304 1.027379 -1.665252
- | RE_POSITION Moving by -0.404624 -0.131860 0.894907
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 240.88 PRESS = 0.0
- Etot = -45.3900 EKtot = 19.6260 EPtot = -65.0159
- BOND = 6.3217 ANGLE = 21.6911 DIHED = 18.8173
- 1-4 NB = 2.5966 1-4 EEL = 211.8981 VDWAALS = 3.4235
- EELEC = -329.7644 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.256038 1.143953 0.291262
- | RE_POSITION Moving by 0.608716 2.957325 1.058465
- | RE_POSITION Moving by -0.611537 0.083058 0.149342
- | RE_POSITION Moving by -0.893378 0.200650 -1.755031
- | RE_POSITION Moving by -1.261481 -1.056271 -1.954489
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 355.75 PRESS = 0.0
- Etot = -35.3213 EKtot = 28.9849 EPtot = -64.3062
- BOND = 5.9071 ANGLE = 16.7653 DIHED = 20.5929
- 1-4 NB = 4.0030 1-4 EEL = 218.2349 VDWAALS = 0.0090
- EELEC = -329.8183 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.634949 0.953992 -2.425722
- | RE_POSITION Moving by 1.936461 -1.585573 -1.679470
- | RE_POSITION Moving by 0.493411 -0.755469 -0.372429
- | RE_POSITION Moving by -2.418169 -0.042070 -1.397108
- | RE_POSITION Moving by -1.309933 0.063662 -0.433680
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 271.64 PRESS = 0.0
- Etot = -42.6213 EKtot = 22.1322 EPtot = -64.7535
- BOND = 6.4251 ANGLE = 15.9419 DIHED = 21.8309
- 1-4 NB = 4.6913 1-4 EEL = 219.0226 VDWAALS = 3.4583
- EELEC = -336.1236 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.511502 -0.647851 1.085721
- | RE_POSITION Moving by -1.572208 -0.210060 -2.414610
- | RE_POSITION Moving by -0.161863 -0.913500 1.460832
- | RE_POSITION Moving by -1.034750 -2.628395 -0.257444
- | RE_POSITION Moving by -0.723696 -1.775907 -0.765373
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 313.58 PRESS = 0.0
- Etot = -38.9166 EKtot = 25.5490 EPtot = -64.4656
- BOND = 5.4269 ANGLE = 15.7924 DIHED = 22.7312
- 1-4 NB = 4.4118 1-4 EEL = 219.6165 VDWAALS = 1.5405
- EELEC = -333.9848 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.354453 -0.980190 -1.201189
- | RE_POSITION Moving by -3.723458 -0.551393 3.350413
- | RE_POSITION Moving by -2.413757 -0.325124 -0.991282
- | RE_POSITION Moving by -0.432021 0.477168 0.348064
- | RE_POSITION Moving by -2.288565 -0.459997 1.517325
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 368.28 PRESS = 0.0
- Etot = -35.7603 EKtot = 30.0058 EPtot = -65.7661
- BOND = 4.5761 ANGLE = 17.9237 DIHED = 20.4346
- 1-4 NB = 2.7936 1-4 EEL = 216.8980 VDWAALS = 4.2570
- EELEC = -332.6490 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.751955 0.795176 -0.861414
- | RE_POSITION Moving by 0.615374 1.662236 0.376478
- | RE_POSITION Moving by 0.651039 0.014144 2.947443
- | RE_POSITION Moving by 0.351294 0.928189 1.792166
- | RE_POSITION Moving by -2.118944 -0.178889 -1.501911
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 238.50 PRESS = 0.0
- Etot = -45.5890 EKtot = 19.4319 EPtot = -65.0209
- BOND = 2.8122 ANGLE = 19.2797 DIHED = 20.8606
- 1-4 NB = 3.9379 1-4 EEL = 222.8828 VDWAALS = 3.4344
- EELEC = -338.2285 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.302236 -0.841478 0.132710
- | RE_POSITION Moving by -0.870798 -3.284009 0.448107
- | RE_POSITION Moving by 1.030221 -1.802708 -0.403071
- | RE_POSITION Moving by -1.047943 -1.668910 -4.063934
- | RE_POSITION Moving by -1.426952 -0.498391 -1.956868
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 310.25 PRESS = 0.0
- Etot = -37.4659 EKtot = 25.2777 EPtot = -62.7436
- BOND = 4.0491 ANGLE = 19.4529 DIHED = 21.6326
- 1-4 NB = 3.6202 1-4 EEL = 219.0030 VDWAALS = 5.8955
- EELEC = -336.3969 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.626470 1.922315 1.696107
- | RE_POSITION Moving by -3.356536 -0.714051 -1.586416
- | RE_POSITION Moving by -1.407190 -0.097529 -1.143489
- | RE_POSITION Moving by 1.234199 3.565848 1.516835
- | RE_POSITION Moving by -1.929404 -0.751267 2.906654
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 348.39 PRESS = 0.0
- Etot = -34.6352 EKtot = 28.3846 EPtot = -63.0199
- BOND = 6.6864 ANGLE = 20.8906 DIHED = 22.2058
- 1-4 NB = 2.9534 1-4 EEL = 218.0523 VDWAALS = 5.5682
- EELEC = -339.3764 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.166110 -0.475954 1.310081
- | RE_POSITION Moving by 0.525997 2.238844 -1.881630
- | RE_POSITION Moving by 0.500368 1.159861 0.875420
- | RE_POSITION Moving by 1.220055 -0.407633 0.272936
- | RE_POSITION Moving by -0.892126 1.552812 -1.592513
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 281.68 PRESS = 0.0
- Etot = -38.8176 EKtot = 22.9496 EPtot = -61.7673
- BOND = 5.6009 ANGLE = 15.0720 DIHED = 23.1976
- 1-4 NB = 5.5057 1-4 EEL = 223.6887 VDWAALS = -2.1777
- EELEC = -332.6544 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.148346 0.278936 -0.157839
- | RE_POSITION Moving by 0.701650 0.508954 2.668281
- | RE_POSITION Moving by 0.020739 -0.542676 2.168022
- | RE_POSITION Moving by 1.490083 -1.178602 -0.732196
- | RE_POSITION Moving by 0.620268 1.502274 -0.426766
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 324.03 PRESS = 0.0
- Etot = -40.6267 EKtot = 26.4005 EPtot = -67.0272
- BOND = 2.3855 ANGLE = 21.5125 DIHED = 21.4004
- 1-4 NB = 3.9279 1-4 EEL = 216.3571 VDWAALS = 5.3624
- EELEC = -337.9731 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.654941 1.058052 0.711867
- | RE_POSITION Moving by 1.321096 2.507490 -0.805967
- | RE_POSITION Moving by -2.325581 1.627824 -3.005058
- | RE_POSITION Moving by 0.831313 1.053277 0.303609
- | RE_POSITION Moving by 2.079251 0.852614 -2.596878
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 413.68 PRESS = 0.0
- Etot = -25.6434 EKtot = 33.7046 EPtot = -59.3481
- BOND = 6.5146 ANGLE = 24.2872 DIHED = 22.3046
- 1-4 NB = 2.9723 1-4 EEL = 215.5627 VDWAALS = 1.2274
- EELEC = -332.2170 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.736611 -0.259162 -0.398230
- | RE_POSITION Moving by 2.087886 0.177420 -0.256939
- | RE_POSITION Moving by -0.743400 0.527691 0.273145
- | RE_POSITION Moving by -1.459097 1.080247 0.441858
- | RE_POSITION Moving by -1.317912 1.306451 -1.974947
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 254.86 PRESS = 0.0
- Etot = -44.6760 EKtot = 20.7649 EPtot = -65.4408
- BOND = 3.0629 ANGLE = 15.4214 DIHED = 20.4877
- 1-4 NB = 6.3983 1-4 EEL = 221.8918 VDWAALS = 6.7545
- EELEC = -339.4574 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.653175 -0.948696 -4.165878
- | RE_POSITION Moving by 1.395466 -0.835990 -1.493648
- | RE_POSITION Moving by 1.285427 -3.265389 -1.515640
- | RE_POSITION Moving by 2.113665 -3.061983 -0.269324
- | RE_POSITION Moving by 2.661483 -0.187023 -0.718686
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 326.11 PRESS = 0.0
- Etot = -40.3200 EKtot = 26.5701 EPtot = -66.8901
- BOND = 4.4812 ANGLE = 21.3856 DIHED = 21.8050
- 1-4 NB = 2.5801 1-4 EEL = 217.1782 VDWAALS = 4.4858
- EELEC = -338.8059 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.525679 -3.627102 0.814617
- | RE_POSITION Moving by -0.213969 2.639869 0.191383
- | RE_POSITION Moving by -2.543337 1.381912 -0.773251
- | RE_POSITION Moving by 2.072398 0.993533 -1.260697
- | RE_POSITION Moving by -1.494158 2.329146 2.142286
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 276.44 PRESS = 0.0
- Etot = -44.6704 EKtot = 22.5233 EPtot = -67.1937
- BOND = 4.4661 ANGLE = 16.1056 DIHED = 20.6957
- 1-4 NB = 3.8257 1-4 EEL = 214.5871 VDWAALS = 1.7514
- EELEC = -328.6252 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.019792 1.092766 0.061884
- | RE_POSITION Moving by -0.200601 0.352268 1.122575
- | RE_POSITION Moving by -0.955291 -0.130651 0.083313
- | RE_POSITION Moving by 0.579087 -0.059667 0.372420
- | RE_POSITION Moving by -0.308703 -2.251797 -2.843998
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 255.92 PRESS = 0.0
- Etot = -43.5960 EKtot = 20.8512 EPtot = -64.4472
- BOND = 7.1562 ANGLE = 17.0511 DIHED = 21.9848
- 1-4 NB = 2.4430 1-4 EEL = 219.9250 VDWAALS = 0.8266
- EELEC = -333.8339 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.911111 -2.489126 0.174274
- | RE_POSITION Moving by -0.220628 -1.965730 0.015105
- | RE_POSITION Moving by 0.316762 -3.348406 2.376314
- | RE_POSITION Moving by 2.278232 -3.044312 -0.203103
- | RE_POSITION Moving by -0.724689 1.791243 -1.302102
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 273.10 PRESS = 0.0
- Etot = -44.8903 EKtot = 22.2508 EPtot = -67.1411
- BOND = 7.5163 ANGLE = 17.1207 DIHED = 22.5818
- 1-4 NB = 2.7175 1-4 EEL = 220.1829 VDWAALS = 2.7963
- EELEC = -340.0566 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.896453 0.531656 -2.698044
- | RE_POSITION Moving by 2.555748 1.064321 -1.792688
- | RE_POSITION Moving by -1.353522 0.883975 1.607705
- | RE_POSITION Moving by -2.863892 1.454426 1.167984
- | RE_POSITION Moving by -2.015467 2.786270 0.922859
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 374.13 PRESS = 0.0
- Etot = -36.1817 EKtot = 30.4821 EPtot = -66.6639
- BOND = 4.2184 ANGLE = 19.4547 DIHED = 20.5679
- 1-4 NB = 4.8801 1-4 EEL = 216.1154 VDWAALS = 3.2411
- EELEC = -335.1414 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.450383 1.258004 0.156083
- | RE_POSITION Moving by -1.145089 0.529491 -0.881113
- | RE_POSITION Moving by -0.657886 1.948610 3.229658
- | RE_POSITION Moving by -2.041729 -1.273358 4.180171
- | RE_POSITION Moving by 2.401692 -2.911585 2.811427
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 296.00 PRESS = 0.0
- Etot = -40.9729 EKtot = 24.1162 EPtot = -65.0891
- BOND = 5.6114 ANGLE = 13.9374 DIHED = 22.2534
- 1-4 NB = 5.7863 1-4 EEL = 218.4944 VDWAALS = 3.5370
- EELEC = -334.7090 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.466349 -0.724641 1.874338
- | RE_POSITION Moving by -0.292127 0.951110 0.033442
- | RE_POSITION Moving by 1.765890 -0.965630 -0.532235
- | RE_POSITION Moving by 2.635918 0.308484 -3.119199
- | RE_POSITION Moving by 0.537464 0.709361 0.455581
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 258.77 PRESS = 0.0
- Etot = -40.7227 EKtot = 21.0830 EPtot = -61.8057
- BOND = 7.6558 ANGLE = 23.0906 DIHED = 22.6700
- 1-4 NB = 2.8958 1-4 EEL = 213.8725 VDWAALS = 0.7561
- EELEC = -332.7465 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.182186 3.284392 3.586918
- | RE_POSITION Moving by 0.947337 3.249940 -0.402936
- | RE_POSITION Moving by -1.958800 -0.867604 -0.530177
- | RE_POSITION Moving by -0.274558 -2.659471 -0.270579
- | RE_POSITION Moving by -1.143005 0.373438 -1.213873
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 342.07 PRESS = 0.0
- Etot = -27.4579 EKtot = 27.8704 EPtot = -55.3283
- BOND = 8.6174 ANGLE = 25.7518 DIHED = 21.0790
- 1-4 NB = 3.7044 1-4 EEL = 215.7457 VDWAALS = -0.5709
- EELEC = -329.6556 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.614086 1.975180 0.580361
- | RE_POSITION Moving by -0.151846 -0.476334 -0.283793
- | RE_POSITION Moving by -0.114010 -0.502919 -0.615733
- | RE_POSITION Moving by 1.485274 1.228450 0.914130
- | RE_POSITION Moving by 0.050674 1.051702 4.168762
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 334.97 PRESS = 0.0
- Etot = -32.3439 EKtot = 27.2914 EPtot = -59.6353
- BOND = 4.9154 ANGLE = 23.6762 DIHED = 23.0888
- 1-4 NB = 3.5306 1-4 EEL = 219.0032 VDWAALS = -0.4871
- EELEC = -333.3624 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.174273 0.451123 3.917334
- | RE_POSITION Moving by 0.251198 -0.656796 2.058801
- | RE_POSITION Moving by -0.081532 -2.672276 -3.377816
- | RE_POSITION Moving by 2.175894 -1.908496 -1.127257
- | RE_POSITION Moving by -1.122615 -0.241834 -0.683134
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 270.38 PRESS = 0.0
- Etot = -44.2115 EKtot = 22.0296 EPtot = -66.2410
- BOND = 5.4750 ANGLE = 21.6861 DIHED = 22.1184
- 1-4 NB = 2.4333 1-4 EEL = 214.4061 VDWAALS = 7.5936
- EELEC = -339.9534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.649141 0.884372 -0.297802
- | RE_POSITION Moving by 3.423151 -1.522333 2.382630
- | RE_POSITION Moving by -0.541208 1.635595 1.161805
- | RE_POSITION Moving by 2.887870 0.190764 -0.625729
- | RE_POSITION Moving by 3.764601 -0.503445 0.546962
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 350.37 PRESS = 0.0
- Etot = -37.9884 EKtot = 28.5463 EPtot = -66.5347
- BOND = 6.7390 ANGLE = 16.8418 DIHED = 21.6771
- 1-4 NB = 3.1963 1-4 EEL = 215.9445 VDWAALS = -0.6523
- EELEC = -330.2812 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.874656 -4.479565 1.575457
- | RE_POSITION Moving by 0.532155 -1.688645 1.199935
- | RE_POSITION Moving by 0.830382 -0.804070 -0.901254
- | RE_POSITION Moving by -0.235141 -0.154786 0.191208
- | RE_POSITION Moving by -2.294504 -0.832077 0.455139
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 313.32 PRESS = 0.0
- Etot = -33.1057 EKtot = 25.5280 EPtot = -58.6337
- BOND = 3.7119 ANGLE = 25.4046 DIHED = 21.9157
- 1-4 NB = 3.8361 1-4 EEL = 221.1184 VDWAALS = 6.8689
- EELEC = -341.4893 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.054338 2.003804 1.583543
- | RE_POSITION Moving by -2.227878 -0.119515 1.766479
- | RE_POSITION Moving by 0.460320 1.658992 -0.347346
- | RE_POSITION Moving by -0.815102 1.522838 -1.815698
- | RE_POSITION Moving by 2.989286 1.270967 0.699657
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 285.16 PRESS = 0.0
- Etot = -43.4874 EKtot = 23.2330 EPtot = -66.7204
- BOND = 5.1713 ANGLE = 20.5296 DIHED = 19.5856
- 1-4 NB = 3.5181 1-4 EEL = 215.8175 VDWAALS = 4.0989
- EELEC = -335.4412 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.659102 -0.239519 -1.323841
- | RE_POSITION Moving by 1.662821 0.801869 -0.988057
- | RE_POSITION Moving by 1.242336 1.487092 2.026825
- | RE_POSITION Moving by -0.683642 -0.424441 2.097535
- | RE_POSITION Moving by 0.631045 2.089197 -0.411017
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 240.58 PRESS = 0.0
- Etot = -42.5149 EKtot = 19.6015 EPtot = -62.1164
- BOND = 6.3607 ANGLE = 16.1197 DIHED = 21.3134
- 1-4 NB = 3.9285 1-4 EEL = 222.9193 VDWAALS = 7.5112
- EELEC = -340.2692 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.002916 0.930161 -0.231605
- | RE_POSITION Moving by -1.172666 0.989947 0.468614
- | RE_POSITION Moving by 0.442882 0.374182 -0.976241
- | RE_POSITION Moving by 2.144353 -3.996451 0.991031
- | RE_POSITION Moving by 2.201447 -2.469694 0.610055
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 335.59 PRESS = 0.0
- Etot = -35.3056 EKtot = 27.3417 EPtot = -62.6474
- BOND = 6.6554 ANGLE = 20.3381 DIHED = 22.4790
- 1-4 NB = 3.7034 1-4 EEL = 215.8069 VDWAALS = 4.7774
- EELEC = -336.4076 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.235308 -0.695575 -0.084016
- | RE_POSITION Moving by 0.675840 -1.087068 -0.085816
- | RE_POSITION Moving by 0.391549 2.039010 1.116988
- | RE_POSITION Moving by -1.311853 -0.566608 1.647668
- | RE_POSITION Moving by -0.962234 0.041230 -0.197212
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 236.47 PRESS = 0.0
- Etot = -48.1239 EKtot = 19.2665 EPtot = -67.3905
- BOND = 5.5007 ANGLE = 16.3961 DIHED = 20.8380
- 1-4 NB = 4.5434 1-4 EEL = 216.3264 VDWAALS = -0.4438
- EELEC = -330.5513 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.028280 -0.657851 -0.149486
- | RE_POSITION Moving by -2.100316 -3.645834 0.036881
- | RE_POSITION Moving by -0.430591 -0.706539 -2.638139
- | RE_POSITION Moving by 0.023583 -0.596770 -0.662187
- | RE_POSITION Moving by 2.403547 -2.470662 -2.067672
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 324.30 PRESS = 0.0
- Etot = -46.1227 EKtot = 26.4225 EPtot = -72.5452
- BOND = 2.8830 ANGLE = 12.6766 DIHED = 23.5398
- 1-4 NB = 4.5453 1-4 EEL = 221.6145 VDWAALS = 1.8680
- EELEC = -339.6723 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.335647 -0.513830 -0.832642
- | RE_POSITION Moving by 2.154706 1.571427 -2.333392
- | RE_POSITION Moving by 2.547695 0.508852 1.738362
- | RE_POSITION Moving by -0.681608 0.733593 -0.466805
- | RE_POSITION Moving by 0.161788 1.076903 1.318803
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 321.34 PRESS = 0.0
- Etot = -30.7534 EKtot = 26.1813 EPtot = -56.9347
- BOND = 7.9009 ANGLE = 25.8715 DIHED = 20.4675
- 1-4 NB = 2.6301 1-4 EEL = 212.8834 VDWAALS = 6.6640
- EELEC = -333.3521 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.182185 0.291723 0.549002
- | RE_POSITION Moving by 1.144140 -0.929509 2.474944
- | RE_POSITION Moving by 4.359910 -1.508387 4.947800
- | RE_POSITION Moving by 0.916466 2.283197 5.822711
- | RE_POSITION Moving by 2.536026 0.689267 1.015973
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 235.79 PRESS = 0.0
- Etot = -50.7006 EKtot = 19.2112 EPtot = -69.9117
- BOND = 3.4580 ANGLE = 16.0104 DIHED = 21.7199
- 1-4 NB = 4.2739 1-4 EEL = 214.9170 VDWAALS = 7.7651
- EELEC = -338.0560 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.441696 -2.322908 3.713652
- | RE_POSITION Moving by 1.509149 2.889521 -1.106171
- | RE_POSITION Moving by 0.715128 1.698378 -0.581703
- | RE_POSITION Moving by -0.370009 -1.548496 0.218988
- | RE_POSITION Moving by -1.769230 -1.508788 -0.579942
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 323.74 PRESS = 0.0
- Etot = -34.7431 EKtot = 26.3769 EPtot = -61.1200
- BOND = 9.4579 ANGLE = 15.2663 DIHED = 22.3330
- 1-4 NB = 3.8829 1-4 EEL = 219.5876 VDWAALS = 6.9810
- EELEC = -338.6287 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.781201 0.122474 0.867861
- | RE_POSITION Moving by -1.461848 1.967190 -1.389496
- | RE_POSITION Moving by 0.871802 -1.076951 0.818795
- | RE_POSITION Moving by -0.336105 -2.612854 1.530352
- | RE_POSITION Moving by 0.741328 -0.274070 1.482658
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 325.78 PRESS = 0.0
- Etot = -41.3916 EKtot = 26.5433 EPtot = -67.9349
- BOND = 8.0962 ANGLE = 16.1465 DIHED = 22.5524
- 1-4 NB = 3.0742 1-4 EEL = 218.0729 VDWAALS = 3.8976
- EELEC = -339.7748 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.272136 0.660557 -0.609924
- | RE_POSITION Moving by -0.891216 2.070987 -1.425057
- | RE_POSITION Moving by 0.315960 -1.328282 1.325411
- | RE_POSITION Moving by -1.464962 -1.434851 -1.503452
- | RE_POSITION Moving by -2.228260 -1.933314 -0.493327
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 401.47 PRESS = 0.0
- Etot = -25.4149 EKtot = 32.7093 EPtot = -58.1243
- BOND = 7.5804 ANGLE = 16.6963 DIHED = 22.5050
- 1-4 NB = 4.8229 1-4 EEL = 222.2466 VDWAALS = 1.8627
- EELEC = -333.8383 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.820257 1.222701 1.137860
- | RE_POSITION Moving by -0.345803 0.486031 1.285344
- | RE_POSITION Moving by -1.057983 0.940415 -0.296383
- | RE_POSITION Moving by -0.813349 -2.210448 2.361146
- | RE_POSITION Moving by -3.116315 2.625219 1.134329
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 230.02 PRESS = 0.0
- Etot = -42.4021 EKtot = 18.7411 EPtot = -61.1432
- BOND = 4.3092 ANGLE = 21.1055 DIHED = 19.9068
- 1-4 NB = 4.3737 1-4 EEL = 219.9067 VDWAALS = 4.5469
- EELEC = -335.2920 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.963057 2.451054 0.015496
- | RE_POSITION Moving by -0.805736 1.877252 -0.319104
- | RE_POSITION Moving by -2.353310 -1.941870 1.801610
- | RE_POSITION Moving by 1.611510 1.163940 0.306070
- | RE_POSITION Moving by -1.974915 -0.586143 -0.656198
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 272.45 PRESS = 0.0
- Etot = -39.3057 EKtot = 22.1974 EPtot = -61.5031
- BOND = 8.8121 ANGLE = 17.1905 DIHED = 22.6848
- 1-4 NB = 4.2155 1-4 EEL = 213.3910 VDWAALS = 5.3446
- EELEC = -333.1417 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.564263 -3.186473 -0.089098
- | RE_POSITION Moving by -0.528681 -1.292025 1.381194
- | RE_POSITION Moving by -0.315411 -1.083284 1.725757
- | RE_POSITION Moving by 0.881418 -1.610403 2.203660
- | RE_POSITION Moving by -0.404565 -0.700333 2.829942
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 330.38 PRESS = 0.0
- Etot = -36.3651 EKtot = 26.9177 EPtot = -63.2829
- BOND = 4.5633 ANGLE = 20.6803 DIHED = 21.0111
- 1-4 NB = 4.9945 1-4 EEL = 219.6532 VDWAALS = -0.7611
- EELEC = -333.4240 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.442388 1.275512 -0.440609
- | RE_POSITION Moving by -0.372758 -4.323941 -0.396873
- | RE_POSITION Moving by -0.109212 -1.072852 -2.458163
- | RE_POSITION Moving by 0.323288 -1.587775 -1.941547
- | RE_POSITION Moving by 1.993687 -0.684722 1.498637
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 323.68 PRESS = 0.0
- Etot = -34.7051 EKtot = 26.3718 EPtot = -61.0769
- BOND = 6.6108 ANGLE = 23.7084 DIHED = 22.2845
- 1-4 NB = 3.0096 1-4 EEL = 214.2576 VDWAALS = 9.2366
- EELEC = -340.1844 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.131260 -0.238168 -2.178517
- | RE_POSITION Moving by -1.133113 2.822148 -0.546949
- | RE_POSITION Moving by 0.386979 -0.194794 0.165061
- | RE_POSITION Moving by 1.083744 0.422732 2.343689
- | RE_POSITION Moving by 0.764135 -3.242681 1.873298
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 273.24 PRESS = 0.0
- Etot = -37.8064 EKtot = 22.2621 EPtot = -60.0685
- BOND = 4.9374 ANGLE = 21.7484 DIHED = 25.4541
- 1-4 NB = 5.5575 1-4 EEL = 215.5820 VDWAALS = 0.2352
- EELEC = -333.5830 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.527049 0.134177 2.665927
- | RE_POSITION Moving by -0.887840 -1.575332 3.183180
- | RE_POSITION Moving by -0.944169 -1.670442 -2.094292
- | RE_POSITION Moving by 0.362811 -0.188695 -0.781368
- | RE_POSITION Moving by 2.184789 1.669694 1.268839
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 247.16 PRESS = 0.0
- Etot = -48.9011 EKtot = 20.1375 EPtot = -69.0386
- BOND = 4.6025 ANGLE = 17.0373 DIHED = 20.9627
- 1-4 NB = 4.5766 1-4 EEL = 219.9695 VDWAALS = 3.6098
- EELEC = -339.7970 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.222340 -2.147587 -2.856939
- | RE_POSITION Moving by 0.002470 -0.996659 -1.374327
- | RE_POSITION Moving by 0.969155 -1.445653 -1.291300
- | RE_POSITION Moving by -0.518648 -2.714272 -2.147548
- | RE_POSITION Moving by 2.359713 0.483829 -1.664284
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 294.94 PRESS = 0.0
- Etot = -34.2209 EKtot = 24.0302 EPtot = -58.2511
- BOND = 2.8826 ANGLE = 24.1296 DIHED = 25.9136
- 1-4 NB = 3.5455 1-4 EEL = 214.2511 VDWAALS = 5.6421
- EELEC = -334.6156 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.220613 2.497956 -0.980195
- | RE_POSITION Moving by 0.380070 -0.082848 -0.747801
- | RE_POSITION Moving by 0.843155 0.286844 0.876293
- | RE_POSITION Moving by -2.784363 1.913228 -1.492844
- | RE_POSITION Moving by 1.444415 0.272154 -1.403657
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 295.79 PRESS = 0.0
- Etot = -40.7317 EKtot = 24.0998 EPtot = -64.8315
- BOND = 4.1954 ANGLE = 14.2438 DIHED = 20.5106
- 1-4 NB = 4.8736 1-4 EEL = 223.7172 VDWAALS = 3.5426
- EELEC = -335.9146 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.197568 -0.318588 -1.392438
- | RE_POSITION Moving by 3.470806 -1.761862 -2.248619
- | RE_POSITION Moving by -0.070578 -2.685051 -1.779916
- | RE_POSITION Moving by -3.162365 -1.076936 1.084686
- | RE_POSITION Moving by 0.677843 1.691450 0.158714
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 299.18 PRESS = 0.0
- Etot = -29.4735 EKtot = 24.3753 EPtot = -53.8487
- BOND = 3.2417 ANGLE = 28.7945 DIHED = 24.9372
- 1-4 NB = 2.7517 1-4 EEL = 217.7708 VDWAALS = 7.8668
- EELEC = -339.2116 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.085324 -0.880816 -0.188787
- | RE_POSITION Moving by -2.064164 -1.073820 3.176172
- | RE_POSITION Moving by -0.422358 -0.685125 0.780304
- | RE_POSITION Moving by 0.929047 -0.563570 -2.938201
- | RE_POSITION Moving by 1.346092 -2.470306 -0.399059
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 299.60 PRESS = 0.0
- Etot = -35.7281 EKtot = 24.4096 EPtot = -60.1377
- BOND = 7.9616 ANGLE = 23.6587 DIHED = 22.0012
- 1-4 NB = 3.0728 1-4 EEL = 215.5040 VDWAALS = 7.5160
- EELEC = -339.8520 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.921260 -2.168829 0.219640
- | RE_POSITION Moving by -0.671528 0.200767 -1.755798
- | RE_POSITION Moving by -0.781860 -0.902201 -0.759270
- | RE_POSITION Moving by -3.398224 0.307991 1.796486
- | RE_POSITION Moving by -0.025950 -1.214530 -1.857496
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 311.83 PRESS = 0.0
- Etot = -34.6799 EKtot = 25.4060 EPtot = -60.0859
- BOND = 6.0876 ANGLE = 15.7403 DIHED = 25.1129
- 1-4 NB = 3.8982 1-4 EEL = 218.9719 VDWAALS = 6.5256
- EELEC = -336.4224 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.675446 -0.309751 -3.045942
- | RE_POSITION Moving by -0.048869 1.203371 -3.280352
- | RE_POSITION Moving by -1.439544 0.670813 -0.540220
- | RE_POSITION Moving by 0.115682 0.524681 1.218477
- | RE_POSITION Moving by -1.536002 0.152350 -0.966372
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 295.40 PRESS = 0.0
- Etot = -38.2232 EKtot = 24.0678 EPtot = -62.2910
- BOND = 5.8244 ANGLE = 15.0547 DIHED = 21.5223
- 1-4 NB = 5.0356 1-4 EEL = 219.2428 VDWAALS = 3.6979
- EELEC = -332.6687 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.243134 -2.219214 0.138935
- | RE_POSITION Moving by 0.791113 2.289387 -0.372927
- | RE_POSITION Moving by -2.162662 0.273260 2.009848
- | RE_POSITION Moving by 2.691140 -4.430508 0.882200
- | RE_POSITION Moving by 2.308733 -3.742498 1.351911
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 255.57 PRESS = 0.0
- Etot = -36.6770 EKtot = 20.8225 EPtot = -57.4996
- BOND = 8.5645 ANGLE = 21.7750 DIHED = 22.1067
- 1-4 NB = 3.3349 1-4 EEL = 217.3833 VDWAALS = 2.2876
- EELEC = -332.9517 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.430739 -1.693869 1.189942
- | RE_POSITION Moving by 1.969210 -2.228585 0.325109
- | RE_POSITION Moving by 1.639950 0.561922 -2.178842
- | RE_POSITION Moving by -3.017171 2.493156 -0.956139
- | RE_POSITION Moving by -0.783289 1.973649 2.070199
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 327.28 PRESS = 0.0
- Etot = -39.2287 EKtot = 26.6648 EPtot = -65.8935
- BOND = 5.0699 ANGLE = 21.0359 DIHED = 20.3475
- 1-4 NB = 2.9701 1-4 EEL = 213.8201 VDWAALS = 4.9161
- EELEC = -334.0532 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.604711 -1.400949 0.628831
- | RE_POSITION Moving by 1.742911 -0.801884 -0.003915
- | RE_POSITION Moving by 0.980103 1.050454 1.350931
- | RE_POSITION Moving by -1.954881 -0.012388 0.700217
- | RE_POSITION Moving by -0.708701 1.686466 1.890542
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 225.14 PRESS = 0.0
- Etot = -47.5680 EKtot = 18.3435 EPtot = -65.9115
- BOND = 4.7912 ANGLE = 16.1606 DIHED = 23.0207
- 1-4 NB = 2.9817 1-4 EEL = 216.5700 VDWAALS = 0.3046
- EELEC = -329.7403 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.235772 1.925583 1.401611
- | RE_POSITION Moving by -5.035628 -0.090734 0.554893
- | RE_POSITION Moving by -1.985315 -1.496678 1.561573
- | RE_POSITION Moving by -0.520605 -1.733861 -0.595743
- | RE_POSITION Moving by 1.620783 -2.673562 -1.429729
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 311.74 PRESS = 0.0
- Etot = -40.7198 EKtot = 25.3989 EPtot = -66.1186
- BOND = 4.1725 ANGLE = 19.5534 DIHED = 18.9577
- 1-4 NB = 3.3587 1-4 EEL = 220.4992 VDWAALS = 1.8770
- EELEC = -334.5372 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.327074 -2.632006 0.275671
- | RE_POSITION Moving by -0.057444 -1.338810 3.591331
- | RE_POSITION Moving by -1.623696 -0.377676 -0.401846
- | RE_POSITION Moving by 0.107622 -0.497224 -3.121524
- | RE_POSITION Moving by -0.862426 2.337429 1.132094
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 273.57 PRESS = 0.0
- Etot = -41.2467 EKtot = 22.2889 EPtot = -63.5356
- BOND = 5.3095 ANGLE = 17.1519 DIHED = 20.8412
- 1-4 NB = 3.9575 1-4 EEL = 223.6356 VDWAALS = 1.8655
- EELEC = -336.2967 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.663614 1.206344 2.261459
- | RE_POSITION Moving by -3.079271 -1.994249 0.417948
- | RE_POSITION Moving by -1.619222 -2.757091 0.523649
- | RE_POSITION Moving by 1.897855 -1.653037 0.288191
- | RE_POSITION Moving by 0.028681 -0.327349 -1.325327
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 321.86 PRESS = 0.0
- Etot = -42.1647 EKtot = 26.2238 EPtot = -68.3885
- BOND = 5.9689 ANGLE = 16.1959 DIHED = 19.3023
- 1-4 NB = 3.8651 1-4 EEL = 215.6001 VDWAALS = 6.7706
- EELEC = -336.0914 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.227568 -1.216352 -0.406450
- | RE_POSITION Moving by -1.203840 -0.453329 -2.704187
- | RE_POSITION Moving by 0.654259 -0.994536 0.375209
- | RE_POSITION Moving by -0.590072 -0.011571 -0.515735
- | RE_POSITION Moving by 0.127207 0.512413 2.101315
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 406.84 PRESS = 0.0
- Etot = -26.9004 EKtot = 33.1476 EPtot = -60.0480
- BOND = 6.1274 ANGLE = 24.0788 DIHED = 19.2376
- 1-4 NB = 3.7001 1-4 EEL = 220.0662 VDWAALS = 9.9785
- EELEC = -343.2366 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.170132 4.234375 0.085304
- | RE_POSITION Moving by -0.986382 -0.385210 0.000834
- | RE_POSITION Moving by -1.152220 -0.288717 -2.691483
- | RE_POSITION Moving by -0.909355 -1.509867 0.752642
- | RE_POSITION Moving by 0.479824 -0.863864 0.204108
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 328.28 PRESS = 0.0
- Etot = -33.7156 EKtot = 26.7469 EPtot = -60.4626
- BOND = 4.5192 ANGLE = 20.5137 DIHED = 22.9560
- 1-4 NB = 4.3043 1-4 EEL = 223.5971 VDWAALS = 3.8630
- EELEC = -340.2158 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.892147 1.638057 1.692794
- | RE_POSITION Moving by -1.229436 0.744745 -0.431152
- | RE_POSITION Moving by 3.123798 0.943089 -0.961633
- | RE_POSITION Moving by -0.517551 -0.135081 -0.379583
- | RE_POSITION Moving by 1.867995 0.102953 1.404700
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 296.01 PRESS = 0.0
- Etot = -42.4622 EKtot = 24.1171 EPtot = -66.5793
- BOND = 4.7175 ANGLE = 19.1831 DIHED = 20.3877
- 1-4 NB = 3.6866 1-4 EEL = 212.9457 VDWAALS = 3.3868
- EELEC = -330.8866 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.663671 2.094267 2.778847
- | RE_POSITION Moving by 0.345118 2.524459 3.339205
- | RE_POSITION Moving by 1.568064 2.860844 2.395167
- | RE_POSITION Moving by 3.352167 3.779476 0.647415
- | RE_POSITION Moving by -1.840313 -0.069961 -2.601600
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 256.86 PRESS = 0.0
- Etot = -39.3022 EKtot = 20.9278 EPtot = -60.2300
- BOND = 6.5767 ANGLE = 16.2653 DIHED = 24.6971
- 1-4 NB = 5.5288 1-4 EEL = 219.6742 VDWAALS = 5.5312
- EELEC = -338.5033 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.366682 -0.795114 -0.068612
- | RE_POSITION Moving by -3.233197 -0.996455 0.061078
- | RE_POSITION Moving by -2.983444 -1.903537 1.066157
- | RE_POSITION Moving by -0.419623 0.248484 0.320457
- | RE_POSITION Moving by 1.597370 -0.091153 0.551852
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 366.17 PRESS = 0.0
- Etot = -33.9920 EKtot = 29.8339 EPtot = -63.8259
- BOND = 9.3269 ANGLE = 16.9592 DIHED = 21.7315
- 1-4 NB = 3.5889 1-4 EEL = 213.4282 VDWAALS = 3.3077
- EELEC = -332.1684 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.257582 2.043438 -0.813794
- | RE_POSITION Moving by 0.539304 -0.646140 -1.929968
- | RE_POSITION Moving by -1.639443 0.131043 3.014816
- | RE_POSITION Moving by -1.939368 -2.017344 -0.610901
- | RE_POSITION Moving by -1.271148 -2.019375 -1.045738
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 223.84 PRESS = 0.0
- Etot = -50.3676 EKtot = 18.2373 EPtot = -68.6048
- BOND = 5.5275 ANGLE = 14.7878 DIHED = 23.2147
- 1-4 NB = 2.8133 1-4 EEL = 218.7784 VDWAALS = 4.7509
- EELEC = -338.4775 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.386119 1.934409 -0.100555
- | RE_POSITION Moving by -1.318256 -0.075400 1.224039
- | RE_POSITION Moving by -2.220003 1.472860 -0.834787
- | RE_POSITION Moving by 0.777560 0.560166 0.790273
- | RE_POSITION Moving by -0.060559 -0.075412 0.004552
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 302.96 PRESS = 0.0
- Etot = -32.4886 EKtot = 24.6836 EPtot = -57.1722
- BOND = 7.3062 ANGLE = 28.0886 DIHED = 19.8028
- 1-4 NB = 3.1564 1-4 EEL = 215.7203 VDWAALS = 1.8764
- EELEC = -333.1229 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.305615 -3.361704 0.903719
- | RE_POSITION Moving by 1.730728 0.343107 -0.200554
- | RE_POSITION Moving by 1.043968 2.067557 0.927922
- | RE_POSITION Moving by -1.232505 -0.361138 0.693540
- | RE_POSITION Moving by -0.477527 3.250307 -1.561908
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 275.35 PRESS = 0.0
- Etot = -33.8440 EKtot = 22.4345 EPtot = -56.2785
- BOND = 10.6939 ANGLE = 22.7329 DIHED = 25.3660
- 1-4 NB = 2.8500 1-4 EEL = 213.4361 VDWAALS = 10.4915
- EELEC = -341.8488 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.253703 1.174358 -2.807219
- | RE_POSITION Moving by -0.841402 -1.553590 -1.797997
- | RE_POSITION Moving by -2.096417 0.069864 -0.976566
- | RE_POSITION Moving by -2.616650 0.055454 -1.698370
- | RE_POSITION Moving by -0.758554 -0.596288 -0.083676
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 330.44 PRESS = 0.0
- Etot = -32.1765 EKtot = 26.9224 EPtot = -59.0989
- BOND = 7.9261 ANGLE = 22.0671 DIHED = 20.2527
- 1-4 NB = 4.6283 1-4 EEL = 210.6674 VDWAALS = 2.7333
- EELEC = -327.3738 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) = 304.08 PRESS = 0.0
- Etot = -38.3644 EKtot = 24.7751 EPtot = -63.1396
- BOND = 5.7767 ANGLE = 19.3490 DIHED = 21.8313
- 1-4 NB = 3.8438 1-4 EEL = 217.7720 VDWAALS = 3.9978
- EELEC = -335.7101 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) = 48.45 PRESS = 0.0
- Etot = 5.8534 EKtot = 3.9473 EPtot = 4.2312
- BOND = 2.0576 ANGLE = 3.7333 DIHED = 1.8141
- 1-4 NB = 0.8712 1-4 EEL = 3.5988 VDWAALS = 2.7691
- EELEC = 4.6620 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.70% of List )
- | Other 0.08 (99.30% of List )
- | List time 0.08 ( 0.17% of Nonbo)
- | Short_ene time 45.22 (98.60% of Direc)
- | Other 0.64 ( 1.40% of Direc)
- | Direct Ewald time 45.86 (94.29% of Ewald)
- | Force Adjust 0.10 ( 0.20% of Ewald)
- | Virial junk 0.11 ( 0.22% of Ewald)
- | Start synchronizatio 0.07 ( 0.14% of Ewald)
- | Other 2.51 ( 5.15% of Ewald)
- | Ewald time 48.64 (99.26% of Nonbo)
- | IPS excludes 0.04 ( 0.09% of Nonbo)
- | Other 0.24 ( 0.48% of Nonbo)
- | Nonbond force 49.01 (65.95% of Force)
- | Bond/Angle/Dihedral 24.85 (33.44% of Force)
- | Other 0.45 ( 0.61% of Force)
- | Force time 74.31 (79.47% of Runmd)
- | Shake time 1.47 ( 1.57% of Runmd)
- | Verlet update time 17.38 (18.59% of Runmd)
- | Other 0.34 ( 0.36% of Runmd)
- | Runmd Time 93.50 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 93.51 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 125
- | Highest istack allocated: 25
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 93.50 Per Step(ms) = 0.09
- | ns/day = 1848.07 seconds/ns = 46.75
- | -----------------------------------------------------
- | Job began at 03:50:07.128 on 09/22/2020
- | Setup done at 03:50:07.137 on 09/22/2020
- | Run done at 03:51:40.640 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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