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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 08:44:22
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/14-R5
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACPHE-R5.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACPHE-R5.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACPHE-R5.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 33.030
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 08:44:18
- NATOM = 43 NTYPES = 9 NBONH = 21 MBONA = 22
- NTHETH = 46 MTHETA = 29 NPHIH = 83 MPHIA = 69
- NHPARM = 0 NPARM = 0 NNB = 221 NRES = 3
- NBONA = 22 NTHETA = 29 NPHIA = 69 NUMBND = 15
- NUMANG = 28 NPTRA = 31 NATYP = 13 NPHB = 0
- IFBOX = 0 NMXRS = 21 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506505
- | Hollerith 134
- | Integer 28552
- | Max Pairs 903
- | nblistReal 516
- | nblist Int 1109411
- | Total 8410 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = -0.00000000
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 108.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 108. NUM_NOSHAKE = 0 CORRECTED RNDFP = 108.
- | TOTAL # of degrees of freedom (RNDF) = 108.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 684
- | TOTAL SIZE OF NONBOND LIST = 684
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 360.54 PRESS = 0.0
- Etot = 19.2269 EKtot = 38.6894 EPtot = -19.4625
- BOND = 0.7717 ANGLE = 3.8459 DIHED = 11.8565
- 1-4 NB = 10.9619 1-4 EEL = 224.3007 VDWAALS = -4.3605
- EELEC = -266.8386 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.282595 0.506766 -0.589569
- | RE_POSITION Moving by 0.571968 -1.501435 2.372426
- | RE_POSITION Moving by -0.634474 2.475855 -1.418288
- | RE_POSITION Moving by 1.001459 0.063898 0.125424
- | RE_POSITION Moving by 0.606607 -1.351586 -3.280789
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 320.27 PRESS = 0.0
- Etot = -18.4716 EKtot = 34.3676 EPtot = -52.8392
- BOND = 5.8180 ANGLE = 30.1048 DIHED = 24.7680
- 1-4 NB = 8.1443 1-4 EEL = 206.8582 VDWAALS = 10.4574
- EELEC = -338.9901 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.058410 -2.373655 0.243224
- | RE_POSITION Moving by -0.779272 -0.233757 2.726374
- | RE_POSITION Moving by -0.283009 -1.189242 -0.028989
- | RE_POSITION Moving by 0.538604 -0.944852 -2.857113
- | RE_POSITION Moving by -0.999205 -0.166806 0.894740
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 325.87 PRESS = 0.0
- Etot = -1.4479 EKtot = 34.9689 EPtot = -36.4167
- BOND = 8.2426 ANGLE = 36.9889 DIHED = 30.4157
- 1-4 NB = 8.8362 1-4 EEL = 202.4850 VDWAALS = 3.9023
- EELEC = -327.2874 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.866957 -0.672954 0.937074
- | RE_POSITION Moving by 1.230147 -0.688871 -0.604284
- | RE_POSITION Moving by 2.035683 2.313268 -0.191131
- | RE_POSITION Moving by -0.289176 3.840711 0.724805
- | RE_POSITION Moving by -0.679789 -0.215186 -0.073128
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 374.90 PRESS = 0.0
- Etot = -12.4365 EKtot = 40.2303 EPtot = -52.6668
- BOND = 7.1775 ANGLE = 28.0481 DIHED = 23.5913
- 1-4 NB = 7.4345 1-4 EEL = 201.0256 VDWAALS = 3.2843
- EELEC = -323.2281 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.290740 2.810023 0.049200
- | RE_POSITION Moving by -0.896183 -0.453673 -1.628386
- | RE_POSITION Moving by 1.051651 -0.441124 -0.743719
- | RE_POSITION Moving by -0.050637 0.126475 0.003229
- | RE_POSITION Moving by 0.113117 -0.844215 -1.310898
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 395.12 PRESS = 0.0
- Etot = -9.4853 EKtot = 42.3996 EPtot = -51.8848
- BOND = 8.7361 ANGLE = 28.6481 DIHED = 28.0624
- 1-4 NB = 7.7414 1-4 EEL = 207.9634 VDWAALS = 4.9703
- EELEC = -338.0066 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.593097 -1.427376 1.749770
- | RE_POSITION Moving by 0.335062 0.851698 -0.780631
- | RE_POSITION Moving by -0.515955 -1.549839 -0.592200
- | RE_POSITION Moving by 1.307787 -3.056485 0.455053
- | RE_POSITION Moving by -1.091666 -3.114525 0.157128
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 337.79 PRESS = 0.0
- Etot = -13.8992 EKtot = 36.2473 EPtot = -50.1465
- BOND = 11.4636 ANGLE = 32.8499 DIHED = 26.9310
- 1-4 NB = 5.9012 1-4 EEL = 205.1491 VDWAALS = 4.4834
- EELEC = -336.9246 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.161180 2.714658 -3.380088
- | RE_POSITION Moving by 2.979422 0.210033 -0.333113
- | RE_POSITION Moving by -0.138851 -1.431032 3.550694
- | RE_POSITION Moving by -0.040148 1.412280 0.194261
- | RE_POSITION Moving by 1.028173 0.699365 0.522414
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 253.21 PRESS = 0.0
- Etot = -26.7416 EKtot = 27.1718 EPtot = -53.9134
- BOND = 6.2094 ANGLE = 26.5535 DIHED = 26.1267
- 1-4 NB = 9.0915 1-4 EEL = 208.3566 VDWAALS = 1.0494
- EELEC = -331.3005 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.215394 -0.584876 1.235285
- | RE_POSITION Moving by 0.431904 -2.903211 -0.447421
- | RE_POSITION Moving by 0.176234 -1.092672 0.918107
- | RE_POSITION Moving by -0.841373 -0.741262 2.010199
- | RE_POSITION Moving by 0.945870 0.385897 -0.165902
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 299.70 PRESS = 0.0
- Etot = -20.1804 EKtot = 32.1603 EPtot = -52.3406
- BOND = 6.1996 ANGLE = 35.0541 DIHED = 21.8457
- 1-4 NB = 7.1798 1-4 EEL = 205.6047 VDWAALS = 5.3387
- EELEC = -333.5632 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.743613 0.145289 0.227151
- | RE_POSITION Moving by 1.884964 -2.025319 -0.588318
- | RE_POSITION Moving by -0.411918 0.821167 0.505263
- | RE_POSITION Moving by 0.112379 -1.955714 2.788511
- | RE_POSITION Moving by 0.057575 0.313441 1.081361
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 298.65 PRESS = 0.0
- Etot = -23.5139 EKtot = 32.0475 EPtot = -55.5614
- BOND = 7.3083 ANGLE = 31.8300 DIHED = 23.9591
- 1-4 NB = 7.2317 1-4 EEL = 203.4456 VDWAALS = 5.0591
- EELEC = -334.3953 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.382167 -0.307402 -0.558074
- | RE_POSITION Moving by -0.115467 0.368052 -0.661715
- | RE_POSITION Moving by 2.941343 1.347523 1.182873
- | RE_POSITION Moving by 3.848832 2.308703 0.225523
- | RE_POSITION Moving by -0.384751 -0.864498 -1.516293
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 279.41 PRESS = 0.0
- Etot = -21.3204 EKtot = 29.9835 EPtot = -51.3039
- BOND = 9.7409 ANGLE = 26.0590 DIHED = 27.6942
- 1-4 NB = 6.3572 1-4 EEL = 202.0677 VDWAALS = 6.5500
- EELEC = -329.7728 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.452229 -0.214290 2.890505
- | RE_POSITION Moving by -0.025223 0.689573 3.475728
- | RE_POSITION Moving by 2.042037 1.519109 0.740810
- | RE_POSITION Moving by 1.143389 -1.338730 -2.392417
- | RE_POSITION Moving by -1.574014 0.874480 -1.059010
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 320.69 PRESS = 0.0
- Etot = -18.4572 EKtot = 34.4124 EPtot = -52.8696
- BOND = 9.1778 ANGLE = 28.1094 DIHED = 24.4131
- 1-4 NB = 8.5345 1-4 EEL = 203.1705 VDWAALS = 3.6077
- EELEC = -329.8825 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.426424 -0.396922 -0.113547
- | RE_POSITION Moving by 2.329793 0.499246 1.170003
- | RE_POSITION Moving by 2.173569 0.854673 1.563995
- | RE_POSITION Moving by 1.973664 -1.618849 -0.265147
- | RE_POSITION Moving by 1.862998 -1.657828 -1.995976
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 294.04 PRESS = 0.0
- Etot = -25.1539 EKtot = 31.5535 EPtot = -56.7073
- BOND = 5.6943 ANGLE = 31.0164 DIHED = 24.8288
- 1-4 NB = 6.4077 1-4 EEL = 198.7086 VDWAALS = 4.1049
- EELEC = -327.4682 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.786374 0.859804 -0.164399
- | RE_POSITION Moving by -1.629555 -0.490478 -2.022024
- | RE_POSITION Moving by -3.216119 -0.780437 -1.567503
- | RE_POSITION Moving by -1.344431 1.751581 -1.197102
- | RE_POSITION Moving by -2.039218 3.300916 0.192280
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 394.82 PRESS = 0.0
- Etot = -6.2846 EKtot = 42.3671 EPtot = -48.6517
- BOND = 8.4058 ANGLE = 25.8715 DIHED = 30.2497
- 1-4 NB = 7.0833 1-4 EEL = 204.9176 VDWAALS = 1.1904
- EELEC = -326.3700 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.467155 -1.006146 0.885779
- | RE_POSITION Moving by 0.201380 -0.760062 0.300098
- | RE_POSITION Moving by -0.021090 -1.528771 -2.646111
- | RE_POSITION Moving by -0.256386 -1.343034 -3.281944
- | RE_POSITION Moving by -0.058464 -0.828830 1.220064
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 227.05 PRESS = 0.0
- Etot = -27.2963 EKtot = 24.3642 EPtot = -51.6605
- BOND = 12.4546 ANGLE = 27.3840 DIHED = 27.5030
- 1-4 NB = 7.0420 1-4 EEL = 203.7301 VDWAALS = 2.9159
- EELEC = -332.6901 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.743201 -0.679162 -1.802686
- | RE_POSITION Moving by -0.922986 -1.153154 3.253357
- | RE_POSITION Moving by -1.519603 2.105029 0.579263
- | RE_POSITION Moving by -0.391975 2.334472 -0.206762
- | RE_POSITION Moving by -2.805915 -0.778615 1.440022
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 282.67 PRESS = 0.0
- Etot = -12.5139 EKtot = 30.3331 EPtot = -42.8471
- BOND = 8.1251 ANGLE = 39.1177 DIHED = 23.3824
- 1-4 NB = 8.5271 1-4 EEL = 199.7707 VDWAALS = 1.8637
- EELEC = -323.6337 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.321017 2.239219 0.561811
- | RE_POSITION Moving by 1.559955 1.849400 -1.467756
- | RE_POSITION Moving by -0.519462 1.398128 0.695022
- | RE_POSITION Moving by 0.224417 0.603512 -2.140632
- | RE_POSITION Moving by 2.100075 -0.357891 -1.702082
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 294.15 PRESS = 0.0
- Etot = -27.3042 EKtot = 31.5648 EPtot = -58.8690
- BOND = 4.2360 ANGLE = 29.7783 DIHED = 22.6480
- 1-4 NB = 6.2429 1-4 EEL = 205.6145 VDWAALS = 3.4922
- EELEC = -330.8809 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.011486 -0.284359 2.845372
- | RE_POSITION Moving by -2.073891 -2.227817 0.284602
- | RE_POSITION Moving by -0.089745 -3.589492 1.086263
- | RE_POSITION Moving by -2.261198 -0.278326 0.559248
- | RE_POSITION Moving by -1.336001 1.803278 1.514129
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 333.77 PRESS = 0.0
- Etot = -15.0912 EKtot = 35.8168 EPtot = -50.9081
- BOND = 10.9502 ANGLE = 32.8654 DIHED = 24.8879
- 1-4 NB = 5.9680 1-4 EEL = 199.0142 VDWAALS = 3.0611
- EELEC = -327.6548 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.167441 -0.180280 0.384648
- | RE_POSITION Moving by 0.877711 0.964192 -0.106261
- | RE_POSITION Moving by 1.971050 1.355963 2.074237
- | RE_POSITION Moving by 0.135293 1.682458 2.499306
- | RE_POSITION Moving by -0.609445 -0.434204 1.686618
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 335.46 PRESS = 0.0
- Etot = -19.6746 EKtot = 35.9978 EPtot = -55.6724
- BOND = 6.4873 ANGLE = 32.2700 DIHED = 22.1363
- 1-4 NB = 6.2776 1-4 EEL = 201.5522 VDWAALS = 3.3567
- EELEC = -327.7525 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.588898 -1.408999 0.969722
- | RE_POSITION Moving by 1.996735 -0.176763 2.968013
- | RE_POSITION Moving by -1.446430 0.318702 -1.280435
- | RE_POSITION Moving by -2.785084 -2.403032 1.527832
- | RE_POSITION Moving by -3.180609 -2.084263 1.228643
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 329.30 PRESS = 0.0
- Etot = -11.7776 EKtot = 35.3363 EPtot = -47.1139
- BOND = 11.8412 ANGLE = 31.9943 DIHED = 24.1119
- 1-4 NB = 6.5375 1-4 EEL = 199.8789 VDWAALS = 5.9088
- EELEC = -327.3865 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.915869 -2.386853 -0.161487
- | RE_POSITION Moving by 0.518122 -1.977053 -1.553724
- | RE_POSITION Moving by -0.703522 -2.179114 -0.773642
- | RE_POSITION Moving by 0.513699 0.077508 0.851215
- | RE_POSITION Moving by 1.269510 -1.689500 0.338985
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 289.29 PRESS = 0.0
- Etot = -20.3470 EKtot = 31.0437 EPtot = -51.3907
- BOND = 10.1896 ANGLE = 32.6564 DIHED = 23.0197
- 1-4 NB = 7.6660 1-4 EEL = 199.8167 VDWAALS = 1.7953
- EELEC = -326.5345 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.257773 -0.175671 -0.346864
- | RE_POSITION Moving by -0.874162 -0.205597 0.454280
- | RE_POSITION Moving by 0.546972 2.188636 0.017055
- | RE_POSITION Moving by -1.155384 0.694828 -1.150407
- | RE_POSITION Moving by -2.708056 -0.636398 0.361979
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 353.00 PRESS = 0.0
- Etot = -7.6658 EKtot = 37.8796 EPtot = -45.5453
- BOND = 12.6410 ANGLE = 35.1160 DIHED = 23.5813
- 1-4 NB = 7.0101 1-4 EEL = 202.5259 VDWAALS = 0.6747
- EELEC = -327.0943 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.572403 -0.727748 1.531253
- | RE_POSITION Moving by 0.931330 -0.244048 -2.621222
- | RE_POSITION Moving by -2.266124 2.783815 -0.062736
- | RE_POSITION Moving by 1.443628 -0.956497 -0.581630
- | RE_POSITION Moving by 4.553831 -1.090997 -1.235641
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 307.04 PRESS = 0.0
- Etot = -17.6932 EKtot = 32.9478 EPtot = -50.6410
- BOND = 5.5496 ANGLE = 32.5876 DIHED = 25.5128
- 1-4 NB = 7.7080 1-4 EEL = 201.2860 VDWAALS = 2.2719
- EELEC = -325.5570 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.055305 -0.481016 -1.397305
- | RE_POSITION Moving by -0.402237 0.555063 0.639489
- | RE_POSITION Moving by 1.406575 1.967486 -2.311718
- | RE_POSITION Moving by 1.110314 -1.371673 -2.045923
- | RE_POSITION Moving by -0.959036 -2.101316 -2.191688
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 332.95 PRESS = 0.0
- Etot = -16.1589 EKtot = 35.7282 EPtot = -51.8871
- BOND = 8.7368 ANGLE = 26.6901 DIHED = 29.9727
- 1-4 NB = 6.4430 1-4 EEL = 208.4952 VDWAALS = 2.7063
- EELEC = -334.9313 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.974776 -1.113687 1.076949
- | RE_POSITION Moving by 0.954696 0.441105 2.450754
- | RE_POSITION Moving by -1.417206 2.039833 1.140845
- | RE_POSITION Moving by -1.982599 -0.550823 2.026680
- | RE_POSITION Moving by 0.162269 -0.540008 3.268968
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 294.41 PRESS = 0.0
- Etot = -18.2713 EKtot = 31.5931 EPtot = -49.8645
- BOND = 9.5189 ANGLE = 34.8867 DIHED = 23.8246
- 1-4 NB = 6.3734 1-4 EEL = 201.3589 VDWAALS = 6.9206
- EELEC = -332.7475 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.113041 1.034010 0.832217
- | RE_POSITION Moving by -2.233633 1.117607 1.676937
- | RE_POSITION Moving by 0.276946 -0.709232 -1.389227
- | RE_POSITION Moving by -1.044963 -1.176977 -0.758056
- | RE_POSITION Moving by -0.373171 1.266193 -1.625278
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 324.64 PRESS = 0.0
- Etot = -16.5235 EKtot = 34.8363 EPtot = -51.3598
- BOND = 9.1910 ANGLE = 32.1579 DIHED = 26.3442
- 1-4 NB = 6.5603 1-4 EEL = 200.5293 VDWAALS = 5.5755
- EELEC = -331.7180 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.136245 2.072211 -2.388219
- | RE_POSITION Moving by 0.155067 2.717428 1.536312
- | RE_POSITION Moving by -0.375473 2.109382 2.644205
- | RE_POSITION Moving by -0.517757 0.690620 -1.186224
- | RE_POSITION Moving by -0.645512 2.020229 0.206589
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 297.36 PRESS = 0.0
- Etot = -16.5993 EKtot = 31.9093 EPtot = -48.5086
- BOND = 9.4854 ANGLE = 27.5389 DIHED = 26.8602
- 1-4 NB = 7.9703 1-4 EEL = 205.4698 VDWAALS = 0.7225
- EELEC = -326.5558 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.607496 -1.089020 0.427027
- | RE_POSITION Moving by 1.228149 -0.621479 -2.194014
- | RE_POSITION Moving by 1.245553 0.561459 0.136113
- | RE_POSITION Moving by -1.215776 -0.565908 0.254055
- | RE_POSITION Moving by -4.595326 -0.035491 -1.480334
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 332.13 PRESS = 0.0
- Etot = -20.9325 EKtot = 35.6406 EPtot = -56.5731
- BOND = 6.9976 ANGLE = 26.3599 DIHED = 26.8986
- 1-4 NB = 7.2187 1-4 EEL = 204.4024 VDWAALS = 3.1872
- EELEC = -331.6374 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.637915 0.459764 -1.127228
- | RE_POSITION Moving by -1.333237 -1.381418 0.778081
- | RE_POSITION Moving by -0.059030 1.008958 -1.880894
- | RE_POSITION Moving by 2.628249 1.551570 -0.847634
- | RE_POSITION Moving by 0.956251 -0.314058 0.088880
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 279.69 PRESS = 0.0
- Etot = -22.0901 EKtot = 30.0127 EPtot = -52.1027
- BOND = 9.2818 ANGLE = 33.3793 DIHED = 24.2818
- 1-4 NB = 7.1193 1-4 EEL = 200.3282 VDWAALS = 5.8280
- EELEC = -332.3212 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.643297 -1.315225 -1.537859
- | RE_POSITION Moving by 0.225662 0.530780 -1.279568
- | RE_POSITION Moving by 1.190476 -1.631862 -1.143262
- | RE_POSITION Moving by 1.827320 0.541349 -0.825812
- | RE_POSITION Moving by -1.431921 -0.491530 1.995738
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 231.08 PRESS = 0.0
- Etot = -25.8220 EKtot = 24.7973 EPtot = -50.6193
- BOND = 10.7388 ANGLE = 31.9794 DIHED = 23.7527
- 1-4 NB = 7.3542 1-4 EEL = 200.9752 VDWAALS = 8.1204
- EELEC = -333.5399 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.270752 -0.294148 2.093253
- | RE_POSITION Moving by -2.304459 1.170512 -1.353232
- | RE_POSITION Moving by 2.438906 -2.063510 -0.478479
- | RE_POSITION Moving by 0.741199 -0.137162 -2.197923
- | RE_POSITION Moving by 1.479217 -1.387653 -0.713990
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 291.94 PRESS = 0.0
- Etot = -18.1754 EKtot = 31.3273 EPtot = -49.5027
- BOND = 10.0905 ANGLE = 26.0098 DIHED = 24.0519
- 1-4 NB = 7.2658 1-4 EEL = 208.0137 VDWAALS = 8.6012
- EELEC = -333.5356 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.034408 -0.566639 0.541047
- | RE_POSITION Moving by -0.930486 -3.420621 -0.485938
- | RE_POSITION Moving by -0.622343 -2.789751 0.485361
- | RE_POSITION Moving by 0.149626 -0.856599 -0.801658
- | RE_POSITION Moving by -0.542489 1.414282 0.751527
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 268.56 PRESS = 0.0
- Etot = -19.6864 EKtot = 28.8191 EPtot = -48.5054
- BOND = 10.5842 ANGLE = 34.0687 DIHED = 22.1750
- 1-4 NB = 7.5383 1-4 EEL = 199.8178 VDWAALS = 6.1045
- EELEC = -328.7939 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.785387 3.220802 0.234938
- | RE_POSITION Moving by 1.801378 -0.658627 -0.692167
- | RE_POSITION Moving by 0.801886 -1.083754 0.548654
- | RE_POSITION Moving by 0.686356 1.209340 -0.327301
- | RE_POSITION Moving by 1.889629 -0.318435 2.357522
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 319.21 PRESS = 0.0
- Etot = -19.5853 EKtot = 34.2536 EPtot = -53.8388
- BOND = 7.4384 ANGLE = 25.1028 DIHED = 27.5247
- 1-4 NB = 7.8256 1-4 EEL = 206.8898 VDWAALS = 1.1023
- EELEC = -329.7225 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.620266 1.580457 -0.108814
- | RE_POSITION Moving by -0.886336 0.083566 0.251221
- | RE_POSITION Moving by -2.634556 1.276538 -2.512620
- | RE_POSITION Moving by -1.468122 0.224987 -2.829644
- | RE_POSITION Moving by 1.034486 -1.083725 0.746337
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 388.91 PRESS = 0.0
- Etot = -8.9238 EKtot = 41.7333 EPtot = -50.6571
- BOND = 11.6268 ANGLE = 32.0993 DIHED = 24.3402
- 1-4 NB = 5.8910 1-4 EEL = 201.2473 VDWAALS = 3.3680
- EELEC = -329.2298 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.326183 0.336094 0.270471
- | RE_POSITION Moving by 2.631361 -1.113551 2.374891
- | RE_POSITION Moving by -0.148892 2.749202 -0.901649
- | RE_POSITION Moving by -0.309343 -0.268785 0.693802
- | RE_POSITION Moving by 0.803644 -2.015960 -0.261683
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 263.45 PRESS = 0.0
- Etot = -26.0859 EKtot = 28.2709 EPtot = -54.3568
- BOND = 11.3641 ANGLE = 27.8222 DIHED = 23.0743
- 1-4 NB = 6.9558 1-4 EEL = 204.4828 VDWAALS = 3.0370
- EELEC = -331.0930 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.540529 0.871224 1.025115
- | RE_POSITION Moving by -0.848163 -1.212152 0.166458
- | RE_POSITION Moving by -2.542583 -1.488384 1.309433
- | RE_POSITION Moving by -2.070160 -0.364561 0.235532
- | RE_POSITION Moving by 0.440210 2.530615 -1.277205
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 238.78 PRESS = 0.0
- Etot = -23.7972 EKtot = 25.6229 EPtot = -49.4201
- BOND = 6.4928 ANGLE = 34.1283 DIHED = 28.2772
- 1-4 NB = 7.7784 1-4 EEL = 205.7130 VDWAALS = 1.4326
- EELEC = -333.2424 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.580787 2.192892 -0.177182
- | RE_POSITION Moving by -0.141408 0.543071 -0.826388
- | RE_POSITION Moving by -2.250267 -1.843435 1.737430
- | RE_POSITION Moving by 0.741005 -0.737701 1.291739
- | RE_POSITION Moving by 1.858960 -1.082297 0.847861
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 349.67 PRESS = 0.0
- Etot = -16.5577 EKtot = 37.5221 EPtot = -54.0798
- BOND = 6.9040 ANGLE = 30.4917 DIHED = 27.1019
- 1-4 NB = 6.5999 1-4 EEL = 206.5570 VDWAALS = 4.0719
- EELEC = -335.8062 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.066459 -1.645193 0.485125
- | RE_POSITION Moving by -1.544740 -3.707921 -1.766712
- | RE_POSITION Moving by -1.138133 -2.855394 0.924512
- | RE_POSITION Moving by -0.375257 1.051972 -0.115608
- | RE_POSITION Moving by 0.093339 -0.162196 -1.856733
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 339.66 PRESS = 0.0
- Etot = -12.1589 EKtot = 36.4484 EPtot = -48.6073
- BOND = 13.9709 ANGLE = 27.5475 DIHED = 23.7814
- 1-4 NB = 5.7452 1-4 EEL = 202.7750 VDWAALS = 4.7207
- EELEC = -327.1479 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.265299 0.581105 -0.974821
- | RE_POSITION Moving by -1.652599 0.932818 2.564617
- | RE_POSITION Moving by 0.407221 0.190743 1.211307
- | RE_POSITION Moving by -0.500177 -0.913566 0.608904
- | RE_POSITION Moving by 0.755662 -2.641439 -1.253852
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 333.89 PRESS = 0.0
- Etot = -20.9717 EKtot = 35.8287 EPtot = -56.8004
- BOND = 11.2900 ANGLE = 26.1946 DIHED = 22.4005
- 1-4 NB = 5.5215 1-4 EEL = 199.8368 VDWAALS = -0.5978
- EELEC = -321.4460 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.060355 -2.182121 -0.435644
- | RE_POSITION Moving by -4.318413 -1.253500 -1.933097
- | RE_POSITION Moving by -0.446812 0.909293 -0.406476
- | RE_POSITION Moving by 2.954577 1.335873 -0.570440
- | RE_POSITION Moving by 0.391166 0.445183 1.531101
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 267.51 PRESS = 0.0
- Etot = -23.8060 EKtot = 28.7063 EPtot = -52.5123
- BOND = 8.1687 ANGLE = 31.6912 DIHED = 22.0607
- 1-4 NB = 8.0435 1-4 EEL = 204.3214 VDWAALS = 4.9286
- EELEC = -331.7264 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.850616 -0.770262 0.427435
- | RE_POSITION Moving by 3.475387 -0.902477 -0.283733
- | RE_POSITION Moving by 0.393076 1.533037 0.968712
- | RE_POSITION Moving by -1.538935 1.258866 -0.124126
- | RE_POSITION Moving by 1.384452 1.183052 1.027711
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 261.05 PRESS = 0.0
- Etot = -29.7466 EKtot = 28.0127 EPtot = -57.7593
- BOND = 10.5684 ANGLE = 27.0671 DIHED = 22.3367
- 1-4 NB = 6.8974 1-4 EEL = 203.3791 VDWAALS = 5.2290
- EELEC = -333.2372 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.523193 -2.358001 1.532628
- | RE_POSITION Moving by 1.794695 0.986429 -1.158410
- | RE_POSITION Moving by 1.673510 0.866515 0.337552
- | RE_POSITION Moving by -0.180732 2.046305 -2.093611
- | RE_POSITION Moving by -0.767378 0.426116 -3.130437
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 291.10 PRESS = 0.0
- Etot = -24.9882 EKtot = 31.2379 EPtot = -56.2261
- BOND = 10.8594 ANGLE = 26.2768 DIHED = 26.9257
- 1-4 NB = 6.9964 1-4 EEL = 204.4937 VDWAALS = 1.7672
- EELEC = -333.5453 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.049417 -0.113774 2.052956
- | RE_POSITION Moving by -1.095935 0.162150 0.426085
- | RE_POSITION Moving by -1.160404 0.760612 0.510441
- | RE_POSITION Moving by -0.427813 0.727912 1.648078
- | RE_POSITION Moving by 0.851814 0.068807 0.485224
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 301.53 PRESS = 0.0
- Etot = -14.5151 EKtot = 32.3570 EPtot = -46.8721
- BOND = 10.9136 ANGLE = 26.8123 DIHED = 23.5933
- 1-4 NB = 9.2909 1-4 EEL = 201.4908 VDWAALS = -1.1406
- EELEC = -317.8324 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.446467 -1.234160 -1.515641
- | RE_POSITION Moving by 4.090379 -0.168748 0.453919
- | RE_POSITION Moving by 1.264281 -1.097070 -1.619667
- | RE_POSITION Moving by 3.046650 -1.026737 0.182077
- | RE_POSITION Moving by -1.928213 -2.156381 1.488903
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 338.36 PRESS = 0.0
- Etot = -20.5649 EKtot = 36.3084 EPtot = -56.8733
- BOND = 8.1571 ANGLE = 26.8112 DIHED = 18.3828
- 1-4 NB = 7.1735 1-4 EEL = 201.5085 VDWAALS = -1.2633
- EELEC = -317.6431 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.318999 -0.218101 1.229716
- | RE_POSITION Moving by -0.945920 2.030282 -4.352463
- | RE_POSITION Moving by -1.004727 -0.694270 -1.303651
- | RE_POSITION Moving by -1.125533 1.019669 -1.492481
- | RE_POSITION Moving by -1.043787 -3.014306 1.587973
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 223.38 PRESS = 0.0
- Etot = -26.6039 EKtot = 23.9707 EPtot = -50.5746
- BOND = 12.3571 ANGLE = 30.4100 DIHED = 24.6767
- 1-4 NB = 6.2465 1-4 EEL = 198.5418 VDWAALS = 1.5388
- EELEC = -324.3455 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.009458 -2.327759 -0.091076
- | RE_POSITION Moving by -0.749033 -0.905064 -1.072489
- | RE_POSITION Moving by 0.023098 -1.299242 -0.120705
- | RE_POSITION Moving by 0.052187 0.714529 -1.588321
- | RE_POSITION Moving by 1.337124 -2.229234 -1.707017
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 347.17 PRESS = 0.0
- Etot = -15.0435 EKtot = 37.2546 EPtot = -52.2980
- BOND = 4.5379 ANGLE = 30.9596 DIHED = 26.4315
- 1-4 NB = 6.9646 1-4 EEL = 203.5100 VDWAALS = 4.1213
- EELEC = -328.8229 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.263909 -0.811739 0.194665
- | RE_POSITION Moving by 2.078269 -1.724160 0.754349
- | RE_POSITION Moving by 4.371858 3.135444 1.950353
- | RE_POSITION Moving by -1.686583 2.607925 2.062451
- | RE_POSITION Moving by 0.701349 -2.741567 1.779945
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 268.27 PRESS = 0.0
- Etot = -24.8024 EKtot = 28.7878 EPtot = -53.5902
- BOND = 8.6970 ANGLE = 29.6402 DIHED = 22.1817
- 1-4 NB = 7.4718 1-4 EEL = 205.2716 VDWAALS = 2.2064
- EELEC = -329.0588 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.786345 -1.781844 -0.764355
- | RE_POSITION Moving by -1.526433 -0.945577 -0.014368
- | RE_POSITION Moving by -1.452517 0.153499 -0.203114
- | RE_POSITION Moving by 2.822384 -1.009432 -1.064024
- | RE_POSITION Moving by 0.235499 0.765642 -1.430657
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 283.05 PRESS = 0.0
- Etot = -26.9967 EKtot = 30.3741 EPtot = -57.3708
- BOND = 7.9606 ANGLE = 31.4465 DIHED = 20.7162
- 1-4 NB = 7.3363 1-4 EEL = 200.6400 VDWAALS = 0.9291
- EELEC = -326.3994 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.236776 -0.200773 -0.854092
- | RE_POSITION Moving by 2.263319 1.015175 -0.781405
- | RE_POSITION Moving by 0.732318 -2.646000 1.476892
- | RE_POSITION Moving by 0.555744 -0.810904 0.360452
- | RE_POSITION Moving by -1.268962 -1.859876 0.983081
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 260.33 PRESS = 0.0
- Etot = -27.8275 EKtot = 27.9352 EPtot = -55.7627
- BOND = 13.6165 ANGLE = 23.5345 DIHED = 21.4188
- 1-4 NB = 7.4008 1-4 EEL = 201.5560 VDWAALS = 5.0949
- EELEC = -328.3842 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.313110 -0.594282 0.771549
- | RE_POSITION Moving by -1.454629 0.414622 2.413233
- | RE_POSITION Moving by -0.640970 -0.476899 -0.481288
- | RE_POSITION Moving by -1.120265 0.237291 1.492744
- | RE_POSITION Moving by 1.947755 2.142410 2.627908
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 272.35 PRESS = 0.0
- Etot = -18.1782 EKtot = 29.2251 EPtot = -47.4033
- BOND = 14.4508 ANGLE = 30.4589 DIHED = 20.9241
- 1-4 NB = 7.3134 1-4 EEL = 199.3013 VDWAALS = 5.3884
- EELEC = -325.2402 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.050693 -2.567307 -0.017535
- | RE_POSITION Moving by -0.529586 -4.220352 -0.916258
- | RE_POSITION Moving by 0.185665 -0.663671 -1.257812
- | RE_POSITION Moving by -0.132748 0.990559 -1.150953
- | RE_POSITION Moving by 1.969824 -0.961079 -1.845439
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 344.50 PRESS = 0.0
- Etot = -18.6698 EKtot = 36.9675 EPtot = -55.6373
- BOND = 9.4322 ANGLE = 26.0682 DIHED = 23.2317
- 1-4 NB = 6.8329 1-4 EEL = 200.7897 VDWAALS = 0.9772
- EELEC = -322.9692 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.010708 -1.608077 0.385250
- | RE_POSITION Moving by -1.089175 -1.092825 1.195276
- | RE_POSITION Moving by -1.601754 1.900182 1.593127
- | RE_POSITION Moving by 0.953027 0.008542 0.994500
- | RE_POSITION Moving by 2.961416 0.827756 -0.664808
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 276.89 PRESS = 0.0
- Etot = -27.0944 EKtot = 29.7127 EPtot = -56.8072
- BOND = 10.9078 ANGLE = 22.3976 DIHED = 25.6210
- 1-4 NB = 6.0711 1-4 EEL = 202.3900 VDWAALS = 3.7590
- EELEC = -327.9537 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.015193 1.056963 -0.022285
- | RE_POSITION Moving by -1.412325 0.083929 1.762576
- | RE_POSITION Moving by -0.382329 0.900991 -0.369453
- | RE_POSITION Moving by 0.601413 0.294384 -0.457412
- | RE_POSITION Moving by 2.536879 -0.878210 -0.305782
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 292.43 PRESS = 0.0
- Etot = -24.9831 EKtot = 31.3803 EPtot = -56.3634
- BOND = 8.2923 ANGLE = 27.3094 DIHED = 23.2836
- 1-4 NB = 7.0794 1-4 EEL = 203.1017 VDWAALS = 0.1247
- EELEC = -325.5546 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.091207 -1.416811 -1.423432
- | RE_POSITION Moving by -0.148270 -0.098243 0.059687
- | RE_POSITION Moving by -1.006617 0.363274 1.867954
- | RE_POSITION Moving by 1.533743 -0.773629 -0.143617
- | RE_POSITION Moving by 1.247562 -1.301237 -0.978170
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 399.21 PRESS = 0.0
- Etot = -2.4923 EKtot = 42.8383 EPtot = -45.3306
- BOND = 8.7337 ANGLE = 36.7069 DIHED = 26.0436
- 1-4 NB = 6.3014 1-4 EEL = 197.7391 VDWAALS = 5.7213
- EELEC = -326.5765 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.601042 0.800776 0.403020
- | RE_POSITION Moving by 1.083960 -1.003208 0.479293
- | RE_POSITION Moving by 0.695967 2.198162 0.798213
- | RE_POSITION Moving by -0.209026 -1.094723 0.462566
- | RE_POSITION Moving by -0.043641 2.255190 0.241125
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 286.25 PRESS = 0.0
- Etot = -26.7544 EKtot = 30.7169 EPtot = -57.4713
- BOND = 6.4157 ANGLE = 30.8512 DIHED = 24.4228
- 1-4 NB = 6.3677 1-4 EEL = 201.9175 VDWAALS = 5.2649
- EELEC = -332.7112 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.486561 0.454663 -0.511465
- | RE_POSITION Moving by -0.891927 -0.214312 3.295266
- | RE_POSITION Moving by 1.000678 -0.834705 -0.507252
- | RE_POSITION Moving by -1.454630 0.923054 0.114913
- | RE_POSITION Moving by -1.842955 -0.687902 0.523848
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 256.66 PRESS = 0.0
- Etot = -22.6220 EKtot = 27.5423 EPtot = -50.1643
- BOND = 9.3502 ANGLE = 34.1167 DIHED = 25.3804
- 1-4 NB = 7.0622 1-4 EEL = 202.3568 VDWAALS = 7.1787
- EELEC = -335.6093 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.149120 -1.695430 -0.431626
- | RE_POSITION Moving by 3.864642 1.496673 -0.195088
- | RE_POSITION Moving by 2.522419 -0.231825 -1.372668
- | RE_POSITION Moving by -1.273382 -0.968731 -0.728662
- | RE_POSITION Moving by -1.389473 -2.158544 -0.087932
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 320.17 PRESS = 0.0
- Etot = -15.0442 EKtot = 34.3570 EPtot = -49.4012
- BOND = 10.1692 ANGLE = 28.8168 DIHED = 27.1961
- 1-4 NB = 5.8668 1-4 EEL = 205.0618 VDWAALS = 0.0103
- EELEC = -326.5222 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.721588 0.484577 0.927354
- | RE_POSITION Moving by 1.467698 -0.130032 -0.015688
- | RE_POSITION Moving by -0.129351 0.613307 -2.115820
- | RE_POSITION Moving by 1.179968 -0.118489 -0.878953
- | RE_POSITION Moving by -1.046442 -0.270042 -0.292365
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 276.06 PRESS = 0.0
- Etot = -18.6534 EKtot = 29.6236 EPtot = -48.2770
- BOND = 7.4361 ANGLE = 30.8588 DIHED = 25.0733
- 1-4 NB = 7.6534 1-4 EEL = 200.4986 VDWAALS = 1.0407
- EELEC = -320.8379 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.908394 -1.156787 -3.143981
- | RE_POSITION Moving by 2.107915 0.253542 0.201403
- | RE_POSITION Moving by -1.890151 0.552660 0.413994
- | RE_POSITION Moving by -0.661125 -0.843554 -0.220749
- | RE_POSITION Moving by -1.672365 -0.354355 0.023269
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 235.75 PRESS = 0.0
- Etot = -30.4842 EKtot = 25.2978 EPtot = -55.7819
- BOND = 11.5021 ANGLE = 27.6741 DIHED = 23.9395
- 1-4 NB = 5.7455 1-4 EEL = 197.8640 VDWAALS = -1.7663
- EELEC = -320.7408 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.110890 1.463147 -0.616462
- | RE_POSITION Moving by 2.349256 0.471036 -1.579123
- | RE_POSITION Moving by 1.270194 -0.761405 1.001320
- | RE_POSITION Moving by -1.498822 -1.333520 0.426290
- | RE_POSITION Moving by -0.282871 -0.004223 -1.213495
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 347.66 PRESS = 0.0
- Etot = -13.2681 EKtot = 37.3068 EPtot = -50.5749
- BOND = 7.9085 ANGLE = 30.4476 DIHED = 24.0368
- 1-4 NB = 7.2027 1-4 EEL = 202.3409 VDWAALS = 2.1295
- EELEC = -324.6409 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.300146 -0.642446 -1.062805
- | RE_POSITION Moving by -0.000041 1.368647 0.343572
- | RE_POSITION Moving by 0.852501 -0.031678 -1.957667
- | RE_POSITION Moving by -1.991565 0.416737 -1.149034
- | RE_POSITION Moving by -2.208843 -1.673312 -1.687789
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 323.04 PRESS = 0.0
- Etot = -22.4673 EKtot = 34.6649 EPtot = -57.1322
- BOND = 6.5391 ANGLE = 24.8277 DIHED = 20.0578
- 1-4 NB = 8.2785 1-4 EEL = 202.7422 VDWAALS = -0.6407
- EELEC = -318.9369 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.779803 2.009117 -2.230601
- | RE_POSITION Moving by -0.271229 -0.492140 -3.023091
- | RE_POSITION Moving by -1.031693 -0.761554 0.574943
- | RE_POSITION Moving by -2.819663 2.297666 0.229544
- | RE_POSITION Moving by 0.577570 -0.468377 -2.645836
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 293.13 PRESS = 0.0
- Etot = -22.7339 EKtot = 31.4550 EPtot = -54.1889
- BOND = 9.4730 ANGLE = 32.3850 DIHED = 19.9081
- 1-4 NB = 6.3657 1-4 EEL = 204.9376 VDWAALS = 3.1767
- EELEC = -330.4350 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.140441 1.449585 -1.538858
- | RE_POSITION Moving by -1.119906 -0.352620 -1.763033
- | RE_POSITION Moving by -1.655780 -1.017565 -0.196799
- | RE_POSITION Moving by -0.915924 1.221002 -0.852672
- | RE_POSITION Moving by 0.616397 -0.323437 -1.645485
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 291.39 PRESS = 0.0
- Etot = -20.9648 EKtot = 31.2687 EPtot = -52.2334
- BOND = 7.7426 ANGLE = 31.0632 DIHED = 21.7543
- 1-4 NB = 7.0385 1-4 EEL = 201.4993 VDWAALS = 1.2988
- EELEC = -322.6301 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.922309 -1.261793 -0.267860
- | RE_POSITION Moving by -3.765929 -0.221998 0.739240
- | RE_POSITION Moving by -2.445657 1.340374 -0.196892
- | RE_POSITION Moving by -0.837867 -1.607746 0.021947
- | RE_POSITION Moving by 1.054529 -0.100579 1.305295
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 295.34 PRESS = 0.0
- Etot = -14.5741 EKtot = 31.6920 EPtot = -46.2661
- BOND = 8.3523 ANGLE = 29.4985 DIHED = 21.5962
- 1-4 NB = 8.0403 1-4 EEL = 207.6023 VDWAALS = 4.1939
- EELEC = -325.5496 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.393666 -0.846207 -3.372934
- | RE_POSITION Moving by 2.983431 0.471805 -3.176747
- | RE_POSITION Moving by 0.644831 -0.340504 -1.387440
- | RE_POSITION Moving by -0.722916 0.423672 -1.712749
- | RE_POSITION Moving by -1.425266 1.393205 1.018977
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 361.87 PRESS = 0.0
- Etot = -10.1758 EKtot = 38.8315 EPtot = -49.0073
- BOND = 6.5088 ANGLE = 33.3171 DIHED = 22.7663
- 1-4 NB = 6.9055 1-4 EEL = 202.9560 VDWAALS = -2.0465
- EELEC = -319.4145 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.748069 0.048688 0.671530
- | RE_POSITION Moving by 0.515955 1.240299 1.024861
- | RE_POSITION Moving by -0.149325 -1.087995 -0.527468
- | RE_POSITION Moving by -0.980232 2.060126 0.990923
- | RE_POSITION Moving by 2.081037 0.522243 0.805583
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 307.64 PRESS = 0.0
- Etot = -17.0980 EKtot = 33.0123 EPtot = -50.1104
- BOND = 6.8737 ANGLE = 30.7648 DIHED = 25.3196
- 1-4 NB = 7.9988 1-4 EEL = 203.4370 VDWAALS = 7.3512
- EELEC = -331.8553 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.260805 -2.645578 -1.877417
- | RE_POSITION Moving by 1.038256 0.148859 0.617739
- | RE_POSITION Moving by -0.769122 0.600977 1.579420
- | RE_POSITION Moving by 0.463070 0.292785 0.691316
- | RE_POSITION Moving by 2.424489 0.349746 0.155493
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 324.53 PRESS = 0.0
- Etot = -13.9981 EKtot = 34.8251 EPtot = -48.8232
- BOND = 8.3719 ANGLE = 34.6177 DIHED = 21.4922
- 1-4 NB = 8.8112 1-4 EEL = 198.8198 VDWAALS = 8.2885
- EELEC = -329.2244 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.703908 2.040313 -0.086710
- | RE_POSITION Moving by 2.043463 -1.403856 -0.829060
- | RE_POSITION Moving by -3.004040 -0.496894 1.737284
- | RE_POSITION Moving by -2.069314 -0.589972 1.671652
- | RE_POSITION Moving by -0.065231 1.164387 1.138971
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 288.63 PRESS = 0.0
- Etot = -26.7241 EKtot = 30.9720 EPtot = -57.6960
- BOND = 6.5732 ANGLE = 30.4289 DIHED = 22.4345
- 1-4 NB = 6.2757 1-4 EEL = 206.0303 VDWAALS = 0.9625
- EELEC = -330.4011 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.095059 2.290102 1.666985
- | RE_POSITION Moving by -0.459069 -1.078980 1.035174
- | RE_POSITION Moving by 0.513488 -1.114106 -0.027147
- | RE_POSITION Moving by -0.294503 2.143742 2.575078
- | RE_POSITION Moving by -0.150258 -0.911351 1.772973
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 312.05 PRESS = 0.0
- Etot = -20.1033 EKtot = 33.4851 EPtot = -53.5885
- BOND = 8.9905 ANGLE = 28.7022 DIHED = 21.0939
- 1-4 NB = 7.9814 1-4 EEL = 204.5173 VDWAALS = 4.5908
- EELEC = -329.4646 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.868381 -0.557286 0.601000
- | RE_POSITION Moving by -2.365452 1.380511 1.665386
- | RE_POSITION Moving by 0.584354 -0.972705 -1.318687
- | RE_POSITION Moving by -0.106942 -0.022862 -0.779612
- | RE_POSITION Moving by 0.678731 -0.530488 0.808248
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 297.50 PRESS = 0.0
- Etot = -20.7479 EKtot = 31.9242 EPtot = -52.6721
- BOND = 5.8750 ANGLE = 24.7398 DIHED = 28.2143
- 1-4 NB = 8.2909 1-4 EEL = 205.7352 VDWAALS = 5.5402
- EELEC = -331.0675 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.285257 -0.846059 2.745398
- | RE_POSITION Moving by -0.204682 -0.668185 1.042042
- | RE_POSITION Moving by -0.560260 2.679406 2.761302
- | RE_POSITION Moving by 0.526964 1.580008 -0.324537
- | RE_POSITION Moving by 1.368278 -0.914984 0.806894
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 316.32 PRESS = 0.0
- Etot = -23.5454 EKtot = 33.9438 EPtot = -57.4892
- BOND = 11.6686 ANGLE = 26.3797 DIHED = 22.8864
- 1-4 NB = 6.2806 1-4 EEL = 199.5330 VDWAALS = 0.8375
- EELEC = -325.0750 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.737523 -4.603589 0.157880
- | RE_POSITION Moving by 0.383968 -1.446323 -0.921614
- | RE_POSITION Moving by -0.834451 -0.253933 0.596862
- | RE_POSITION Moving by 0.089338 -1.025091 -0.833406
- | RE_POSITION Moving by 2.110096 -2.145700 -1.389965
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 282.10 PRESS = 0.0
- Etot = -21.4500 EKtot = 30.2716 EPtot = -51.7216
- BOND = 13.2021 ANGLE = 26.6904 DIHED = 25.0224
- 1-4 NB = 7.6788 1-4 EEL = 204.3939 VDWAALS = -0.6357
- EELEC = -328.0735 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.581229 -0.598351 0.406460
- | RE_POSITION Moving by -1.162903 -0.398526 2.507020
- | RE_POSITION Moving by -1.235401 1.354743 2.931517
- | RE_POSITION Moving by -1.533328 -1.899605 0.237741
- | RE_POSITION Moving by 0.508023 -2.588685 1.006777
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 257.05 PRESS = 0.0
- Etot = -22.7863 EKtot = 27.5836 EPtot = -50.3698
- BOND = 4.9131 ANGLE = 31.3578 DIHED = 23.9107
- 1-4 NB = 8.6738 1-4 EEL = 205.4951 VDWAALS = 3.6675
- EELEC = -328.3878 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.594959 -0.805027 -1.114376
- | RE_POSITION Moving by 1.421372 -2.195302 2.187282
- | RE_POSITION Moving by 0.284245 -0.214163 -1.222625
- | RE_POSITION Moving by -0.642457 0.316863 -0.914077
- | RE_POSITION Moving by -2.318769 0.374666 1.899940
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 344.16 PRESS = 0.0
- Etot = -13.5279 EKtot = 36.9315 EPtot = -50.4594
- BOND = 8.1716 ANGLE = 31.8250 DIHED = 25.3970
- 1-4 NB = 8.1233 1-4 EEL = 197.6028 VDWAALS = 5.9163
- EELEC = -327.4954 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.542762 -1.352971 1.935170
- | RE_POSITION Moving by -2.518002 0.484472 0.079930
- | RE_POSITION Moving by -1.753797 1.080942 -0.856977
- | RE_POSITION Moving by -1.962380 -0.675827 2.033833
- | RE_POSITION Moving by -1.390728 -0.895001 0.339051
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 289.52 PRESS = 0.0
- Etot = -19.7396 EKtot = 31.0680 EPtot = -50.8077
- BOND = 5.3331 ANGLE = 33.9743 DIHED = 29.2434
- 1-4 NB = 6.0054 1-4 EEL = 204.1287 VDWAALS = 2.2615
- EELEC = -331.7540 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.576102 -0.614366 -1.189814
- | RE_POSITION Moving by -0.668782 -1.630532 -0.188119
- | RE_POSITION Moving by -2.513876 -0.616148 0.577961
- | RE_POSITION Moving by -1.065925 0.167076 1.777244
- | RE_POSITION Moving by 0.367337 -1.794276 1.424985
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 279.27 PRESS = 0.0
- Etot = -28.0372 EKtot = 29.9681 EPtot = -58.0053
- BOND = 9.9606 ANGLE = 25.1653 DIHED = 25.0024
- 1-4 NB = 5.8060 1-4 EEL = 205.0305 VDWAALS = 2.0221
- EELEC = -330.9921 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.466576 0.886773 2.018406
- | RE_POSITION Moving by 2.283433 0.932850 1.517277
- | RE_POSITION Moving by 0.738897 1.404200 0.850615
- | RE_POSITION Moving by -0.595114 -0.293349 0.755777
- | RE_POSITION Moving by 1.049995 -1.558618 -2.303626
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 247.31 PRESS = 0.0
- Etot = -24.7012 EKtot = 26.5385 EPtot = -51.2397
- BOND = 7.1485 ANGLE = 32.4471 DIHED = 27.1946
- 1-4 NB = 7.6560 1-4 EEL = 206.9253 VDWAALS = -0.1148
- EELEC = -332.4964 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.530276 0.498065 0.894383
- | RE_POSITION Moving by -1.259797 -1.177333 1.028949
- | RE_POSITION Moving by -1.126793 -1.194338 -0.608351
- | RE_POSITION Moving by -0.396623 -0.500166 0.511297
- | RE_POSITION Moving by 1.727376 0.273506 0.224146
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 327.16 PRESS = 0.0
- Etot = -12.0540 EKtot = 35.1070 EPtot = -47.1610
- BOND = 10.5715 ANGLE = 29.3706 DIHED = 24.2064
- 1-4 NB = 9.2889 1-4 EEL = 202.7253 VDWAALS = 6.5945
- EELEC = -329.9182 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.006065 0.146833 0.589557
- | RE_POSITION Moving by -1.949103 1.073376 -2.012782
- | RE_POSITION Moving by -1.029066 -0.047385 -1.378833
- | RE_POSITION Moving by -2.384587 -0.817466 -1.398020
- | RE_POSITION Moving by 0.016554 0.537125 -1.052629
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 294.84 PRESS = 0.0
- Etot = -20.7886 EKtot = 31.6385 EPtot = -52.4271
- BOND = 7.6473 ANGLE = 29.9493 DIHED = 22.8657
- 1-4 NB = 6.8052 1-4 EEL = 201.3227 VDWAALS = 6.1397
- EELEC = -327.1570 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.041915 -0.415726 -1.219618
- | RE_POSITION Moving by -0.738664 -2.057689 2.062647
- | RE_POSITION Moving by -2.183851 0.004067 -0.433737
- | RE_POSITION Moving by -1.948532 -0.887136 0.482432
- | RE_POSITION Moving by 1.396704 0.780520 -1.370869
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 317.10 PRESS = 0.0
- Etot = -12.3073 EKtot = 34.0273 EPtot = -46.3346
- BOND = 8.9299 ANGLE = 40.5682 DIHED = 23.3359
- 1-4 NB = 6.1617 1-4 EEL = 200.2763 VDWAALS = 4.5250
- EELEC = -330.1316 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.876490 1.664595 0.937283
- | RE_POSITION Moving by 0.607028 0.105915 2.951845
- | RE_POSITION Moving by 3.519421 1.304291 0.633603
- | RE_POSITION Moving by 1.399392 -0.155951 -1.708074
- | RE_POSITION Moving by 1.425352 -0.530322 -1.280875
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 290.30 PRESS = 0.0
- Etot = -15.4695 EKtot = 31.1519 EPtot = -46.6214
- BOND = 9.6551 ANGLE = 29.6435 DIHED = 28.8709
- 1-4 NB = 6.0235 1-4 EEL = 202.4132 VDWAALS = 2.9119
- EELEC = -326.1395 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.781704 2.049405 -0.714501
- | RE_POSITION Moving by -1.363384 0.218783 -0.420012
- | RE_POSITION Moving by -0.585628 3.187763 -2.704610
- | RE_POSITION Moving by -0.659122 3.641577 -3.639851
- | RE_POSITION Moving by 1.197224 -0.692309 -2.844546
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 309.08 PRESS = 0.0
- Etot = -20.4042 EKtot = 33.1667 EPtot = -53.5709
- BOND = 9.3792 ANGLE = 32.6633 DIHED = 20.0098
- 1-4 NB = 6.3567 1-4 EEL = 192.5706 VDWAALS = -3.2351
- EELEC = -311.3154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.576577 0.950261 -2.646134
- | RE_POSITION Moving by 0.924246 1.780568 -0.829154
- | RE_POSITION Moving by -2.059856 2.805589 -0.532724
- | RE_POSITION Moving by -3.165401 -0.011386 1.133095
- | RE_POSITION Moving by 0.636920 1.175699 0.916555
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 247.86 PRESS = 0.0
- Etot = -28.7522 EKtot = 26.5973 EPtot = -55.3495
- BOND = 10.4941 ANGLE = 27.3286 DIHED = 21.7556
- 1-4 NB = 6.0788 1-4 EEL = 205.5653 VDWAALS = 2.0930
- EELEC = -328.6650 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.494910 -1.958998 0.373983
- | RE_POSITION Moving by -0.315430 0.129114 -0.920922
- | RE_POSITION Moving by 0.025352 -0.739195 -0.165565
- | RE_POSITION Moving by -3.143636 1.484846 0.720719
- | RE_POSITION Moving by -0.256479 0.015896 -0.163545
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 313.92 PRESS = 0.0
- Etot = -7.0889 EKtot = 33.6868 EPtot = -40.7757
- BOND = 12.8767 ANGLE = 34.8691 DIHED = 28.8571
- 1-4 NB = 8.5646 1-4 EEL = 195.1742 VDWAALS = 1.2383
- EELEC = -322.3557 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.061676 0.012457 -0.973743
- | RE_POSITION Moving by -0.925149 0.592762 0.523705
- | RE_POSITION Moving by -0.769216 1.655428 1.445419
- | RE_POSITION Moving by 1.235639 1.020007 0.775235
- | RE_POSITION Moving by 2.060036 -0.811986 -0.331617
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 322.28 PRESS = 0.0
- Etot = -28.1350 EKtot = 34.5837 EPtot = -62.7188
- BOND = 2.8628 ANGLE = 28.9969 DIHED = 20.9913
- 1-4 NB = 8.2219 1-4 EEL = 201.7666 VDWAALS = -0.1133
- EELEC = -325.4450 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.453572 3.561412 1.894626
- | RE_POSITION Moving by -1.717421 0.820537 -0.646202
- | RE_POSITION Moving by 0.602258 -0.737681 0.181756
- | RE_POSITION Moving by -1.543129 -1.183803 -0.214230
- | RE_POSITION Moving by 0.315293 1.100448 -0.020515
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 261.76 PRESS = 0.0
- Etot = -26.8506 EKtot = 28.0888 EPtot = -54.9394
- BOND = 9.4040 ANGLE = 29.2979 DIHED = 20.9092
- 1-4 NB = 6.1735 1-4 EEL = 199.4435 VDWAALS = 7.5389
- EELEC = -327.7063 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.091711 2.068855 -1.441133
- | RE_POSITION Moving by 0.209494 2.529126 -0.211309
- | RE_POSITION Moving by -0.031610 -0.502140 1.249431
- | RE_POSITION Moving by 1.864504 1.527641 -0.196418
- | RE_POSITION Moving by 1.622838 2.101274 0.933055
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 282.10 PRESS = 0.0
- Etot = -24.3091 EKtot = 30.2713 EPtot = -54.5805
- BOND = 7.1628 ANGLE = 29.2663 DIHED = 22.3667
- 1-4 NB = 6.9680 1-4 EEL = 206.4422 VDWAALS = 7.1601
- EELEC = -333.9466 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.072679 0.629974 -1.312273
- | RE_POSITION Moving by 1.193650 -0.250950 -2.135578
- | RE_POSITION Moving by -1.651962 -0.946390 2.148217
- | RE_POSITION Moving by -2.007027 -0.845933 1.049936
- | RE_POSITION Moving by -0.756972 0.457119 0.265436
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 314.03 PRESS = 0.0
- Etot = -17.3622 EKtot = 33.6981 EPtot = -51.0603
- BOND = 9.8102 ANGLE = 33.8031 DIHED = 21.3816
- 1-4 NB = 6.8637 1-4 EEL = 201.0544 VDWAALS = 2.5034
- EELEC = -326.4767 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.375934 -0.738762 -1.898574
- | RE_POSITION Moving by 1.090523 0.411351 0.393149
- | RE_POSITION Moving by 0.917333 -1.066157 0.611045
- | RE_POSITION Moving by -0.215833 -2.163333 3.111203
- | RE_POSITION Moving by -0.342335 -0.820899 1.951828
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 315.08 PRESS = 0.0
- Etot = -10.6387 EKtot = 33.8104 EPtot = -44.4491
- BOND = 8.1319 ANGLE = 38.3704 DIHED = 25.3081
- 1-4 NB = 7.1365 1-4 EEL = 204.9642 VDWAALS = 0.2828
- EELEC = -328.6430 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.754227 -0.619572 1.797623
- | RE_POSITION Moving by 0.559923 -0.201669 0.013082
- | RE_POSITION Moving by -0.235035 -0.719059 -0.232033
- | RE_POSITION Moving by 0.131212 -1.291644 0.698021
- | RE_POSITION Moving by -0.615798 -0.148398 -4.586660
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 277.24 PRESS = 0.0
- Etot = -23.7537 EKtot = 29.7500 EPtot = -53.5037
- BOND = 5.7146 ANGLE = 33.0427 DIHED = 24.3881
- 1-4 NB = 8.7177 1-4 EEL = 203.1728 VDWAALS = 2.3760
- EELEC = -330.9158 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.573451 -0.731241 0.752656
- | RE_POSITION Moving by 0.950814 -0.079752 0.667124
- | RE_POSITION Moving by -1.700287 1.560851 -1.066370
- | RE_POSITION Moving by 0.481137 3.037723 0.006781
- | RE_POSITION Moving by 1.393459 2.001495 -1.792604
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 319.85 PRESS = 0.0
- Etot = -20.0786 EKtot = 34.3225 EPtot = -54.4011
- BOND = 6.5359 ANGLE = 35.4897 DIHED = 20.9661
- 1-4 NB = 8.3973 1-4 EEL = 200.8680 VDWAALS = 3.6079
- EELEC = -330.2660 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.828221 0.970284 -1.253264
- | RE_POSITION Moving by -0.834491 -0.931399 -0.629994
- | RE_POSITION Moving by -1.972461 -1.184539 1.093934
- | RE_POSITION Moving by -0.899954 0.562176 0.727917
- | RE_POSITION Moving by -1.981381 -0.355382 3.372489
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 320.03 PRESS = 0.0
- Etot = -10.7858 EKtot = 34.3415 EPtot = -45.1273
- BOND = 8.8161 ANGLE = 33.9800 DIHED = 22.0670
- 1-4 NB = 7.5045 1-4 EEL = 200.4946 VDWAALS = 2.0898
- EELEC = -320.0793 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.082803 -2.213899 -0.027452
- | RE_POSITION Moving by -1.079798 -2.356470 0.561307
- | RE_POSITION Moving by -1.056645 0.701114 -2.262155
- | RE_POSITION Moving by -0.564428 2.417558 -2.026946
- | RE_POSITION Moving by -2.044685 0.918266 0.403298
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 298.42 PRESS = 0.0
- Etot = -19.5110 EKtot = 32.0231 EPtot = -51.5341
- BOND = 9.3179 ANGLE = 31.6408 DIHED = 22.2088
- 1-4 NB = 7.7290 1-4 EEL = 205.5090 VDWAALS = 11.1506
- EELEC = -339.0903 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.914843 -0.978953 1.976046
- | RE_POSITION Moving by 0.422563 -0.690447 2.933983
- | RE_POSITION Moving by -0.568373 0.732451 -0.480234
- | RE_POSITION Moving by -0.703347 0.380935 0.776099
- | RE_POSITION Moving by 0.334162 -1.649899 -0.059245
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 277.22 PRESS = 0.0
- Etot = -32.3989 EKtot = 29.7481 EPtot = -62.1470
- BOND = 4.9217 ANGLE = 27.6527 DIHED = 22.3711
- 1-4 NB = 7.2308 1-4 EEL = 200.4068 VDWAALS = 0.6730
- EELEC = -325.4032 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.121306 -2.327990 1.073011
- | RE_POSITION Moving by -1.032516 3.127357 -1.582747
- | RE_POSITION Moving by -0.882252 0.365375 1.722844
- | RE_POSITION Moving by -0.670836 -0.620274 -0.248565
- | RE_POSITION Moving by -0.882244 0.672397 -1.650825
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 415.51 PRESS = 0.0
- Etot = -12.4419 EKtot = 44.5879 EPtot = -57.0297
- BOND = 6.7112 ANGLE = 24.5099 DIHED = 23.7642
- 1-4 NB = 8.8760 1-4 EEL = 207.2646 VDWAALS = 5.4221
- EELEC = -333.5777 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.622266 0.123163 -1.334922
- | RE_POSITION Moving by -0.494536 -0.002494 -0.683329
- | RE_POSITION Moving by -0.151370 -1.672579 2.938428
- | RE_POSITION Moving by 1.198713 -1.751745 0.480212
- | RE_POSITION Moving by -0.743762 -1.549679 1.429983
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 332.43 PRESS = 0.0
- Etot = -11.6526 EKtot = 35.6722 EPtot = -47.3248
- BOND = 5.5256 ANGLE = 38.3282 DIHED = 27.7953
- 1-4 NB = 7.3020 1-4 EEL = 202.8734 VDWAALS = 0.8201
- EELEC = -329.9695 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.319556 1.057577 2.203723
- | RE_POSITION Moving by -1.117919 0.075677 0.426427
- | RE_POSITION Moving by 1.022326 -2.156201 -0.387793
- | RE_POSITION Moving by 0.281752 -0.840433 0.426593
- | RE_POSITION Moving by 0.987368 -1.715177 -0.016971
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 327.31 PRESS = 0.0
- Etot = -9.9970 EKtot = 35.1230 EPtot = -45.1200
- BOND = 7.6660 ANGLE = 34.7121 DIHED = 22.3784
- 1-4 NB = 8.8270 1-4 EEL = 199.0900 VDWAALS = 15.4079
- EELEC = -333.2013 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.178270 -1.213448 -1.089875
- | RE_POSITION Moving by -0.524985 1.818956 -0.379556
- | RE_POSITION Moving by 2.294740 -1.691379 -2.096026
- | RE_POSITION Moving by -0.875031 1.672326 -2.371571
- | RE_POSITION Moving by -2.295973 1.148283 1.601226
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 239.86 PRESS = 0.0
- Etot = -25.5588 EKtot = 25.7390 EPtot = -51.2977
- BOND = 8.6088 ANGLE = 28.6995 DIHED = 25.6813
- 1-4 NB = 7.7907 1-4 EEL = 209.2696 VDWAALS = 5.2778
- EELEC = -336.6254 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.171364 -0.730093 -1.335879
- | RE_POSITION Moving by -2.459399 -1.373487 0.486524
- | RE_POSITION Moving by -1.367389 -0.555963 1.034027
- | RE_POSITION Moving by 0.784480 -0.648188 2.319346
- | RE_POSITION Moving by 1.144869 1.398438 0.820552
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 365.16 PRESS = 0.0
- Etot = -2.1800 EKtot = 39.1844 EPtot = -41.3645
- BOND = 11.4452 ANGLE = 34.7452 DIHED = 26.2299
- 1-4 NB = 6.5009 1-4 EEL = 201.6268 VDWAALS = 2.6578
- EELEC = -324.5704 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.280531 -1.306143 0.035426
- | RE_POSITION Moving by -0.564387 -3.059226 0.768643
- | RE_POSITION Moving by 0.094300 0.309391 -0.680128
- | RE_POSITION Moving by 0.139611 2.524710 1.036057
- | RE_POSITION Moving by 1.535445 -0.078851 -2.152793
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 337.35 PRESS = 0.0
- Etot = -13.8960 EKtot = 36.2008 EPtot = -50.0968
- BOND = 14.6475 ANGLE = 30.4403 DIHED = 21.6483
- 1-4 NB = 7.1243 1-4 EEL = 198.8476 VDWAALS = -0.7522
- EELEC = -322.0526 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.583667 -0.829351 -0.214727
- | RE_POSITION Moving by -0.062609 -2.079224 -1.089678
- | RE_POSITION Moving by -0.929768 -0.347029 0.213936
- | RE_POSITION Moving by 0.321110 -0.764924 0.955201
- | RE_POSITION Moving by 1.668407 -0.488385 -1.136599
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 283.71 PRESS = 0.0
- Etot = -14.4734 EKtot = 30.4442 EPtot = -44.9176
- BOND = 8.0345 ANGLE = 39.3735 DIHED = 26.6391
- 1-4 NB = 6.4464 1-4 EEL = 198.0426 VDWAALS = 4.3680
- EELEC = -327.8217 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.703759 -0.208975 0.230514
- | RE_POSITION Moving by 0.489466 0.966627 0.169107
- | RE_POSITION Moving by -3.318808 -0.167869 1.928880
- | RE_POSITION Moving by -0.341992 0.813238 1.489444
- | RE_POSITION Moving by -0.998727 1.096140 1.277634
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 336.47 PRESS = 0.0
- Etot = -13.8486 EKtot = 36.1058 EPtot = -49.9544
- BOND = 6.9217 ANGLE = 34.1936 DIHED = 26.2078
- 1-4 NB = 7.5623 1-4 EEL = 204.8652 VDWAALS = 3.7340
- EELEC = -333.4390 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.734161 1.565044 1.230571
- | RE_POSITION Moving by -0.423047 1.203659 -1.923061
- | RE_POSITION Moving by 0.687830 1.261761 0.281956
- | RE_POSITION Moving by -0.594178 -0.959894 -4.887953
- | RE_POSITION Moving by -1.738276 2.356906 -1.614470
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 187.38 PRESS = 0.0
- Etot = -27.7254 EKtot = 20.1070 EPtot = -47.8324
- BOND = 7.9971 ANGLE = 36.4176 DIHED = 22.3174
- 1-4 NB = 8.6196 1-4 EEL = 194.3000 VDWAALS = 7.7399
- EELEC = -325.2239 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.263624 0.226239 -0.758927
- | RE_POSITION Moving by 0.643278 -1.107546 -1.695275
- | RE_POSITION Moving by -1.879482 -0.209776 -3.006135
- | RE_POSITION Moving by -0.309738 -1.850594 -1.878820
- | RE_POSITION Moving by 2.084895 -0.573609 -1.238745
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 250.02 PRESS = 0.0
- Etot = -25.7556 EKtot = 26.8293 EPtot = -52.5848
- BOND = 7.4987 ANGLE = 32.8794 DIHED = 23.8667
- 1-4 NB = 5.8624 1-4 EEL = 201.2536 VDWAALS = -1.2313
- EELEC = -322.7144 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.908606 0.417953 -0.587884
- | RE_POSITION Moving by 0.885943 -0.544222 1.442739
- | RE_POSITION Moving by -0.866103 -0.697677 -1.317023
- | RE_POSITION Moving by 1.213058 0.531005 -0.972406
- | RE_POSITION Moving by -1.501961 0.429772 -1.731445
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 258.07 PRESS = 0.0
- Etot = -25.7581 EKtot = 27.6935 EPtot = -53.4516
- BOND = 6.1407 ANGLE = 30.9037 DIHED = 22.6866
- 1-4 NB = 7.5288 1-4 EEL = 205.6211 VDWAALS = 4.6975
- EELEC = -331.0301 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.140638 -1.839957 0.869692
- | RE_POSITION Moving by 2.621815 -1.347888 -1.678577
- | RE_POSITION Moving by 2.076493 0.517716 0.103472
- | RE_POSITION Moving by 1.387901 -1.961322 -0.245065
- | RE_POSITION Moving by -2.284891 -2.347132 -0.234911
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 260.20 PRESS = 0.0
- Etot = -27.3651 EKtot = 27.9218 EPtot = -55.2869
- BOND = 7.7533 ANGLE = 28.2563 DIHED = 24.8949
- 1-4 NB = 7.9927 1-4 EEL = 203.2229 VDWAALS = 0.7187
- EELEC = -328.1258 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.292238 -0.219966 -1.744027
- | RE_POSITION Moving by 0.759336 -0.616778 0.704064
- | RE_POSITION Moving by 0.368358 -0.122857 -0.952635
- | RE_POSITION Moving by -2.502308 -0.345873 2.541962
- | RE_POSITION Moving by -2.579952 0.214577 -0.706412
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 372.93 PRESS = 0.0
- Etot = -9.8169 EKtot = 40.0187 EPtot = -49.8356
- BOND = 9.6704 ANGLE = 25.6728 DIHED = 24.5675
- 1-4 NB = 8.3591 1-4 EEL = 200.0664 VDWAALS = -0.8599
- EELEC = -317.3118 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.495336 -0.172315 -1.347533
- | RE_POSITION Moving by -0.575800 -0.166386 -0.252743
- | RE_POSITION Moving by 0.308152 1.235049 -1.942928
- | RE_POSITION Moving by 0.816625 -0.575325 -0.532780
- | RE_POSITION Moving by 1.094960 -1.852255 1.168388
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 325.33 PRESS = 0.0
- Etot = -17.7051 EKtot = 34.9106 EPtot = -52.6157
- BOND = 6.8367 ANGLE = 31.9549 DIHED = 23.5604
- 1-4 NB = 6.2964 1-4 EEL = 206.7637 VDWAALS = 4.0551
- EELEC = -332.0831 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.427134 1.969566 0.489790
- | RE_POSITION Moving by -0.063268 1.353931 2.646031
- | RE_POSITION Moving by -0.917385 -0.979351 1.928359
- | RE_POSITION Moving by 0.346330 -0.280342 1.251023
- | RE_POSITION Moving by 0.916973 -0.355135 -1.481057
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 268.38 PRESS = 0.0
- Etot = -26.4162 EKtot = 28.7999 EPtot = -55.2161
- BOND = 9.3848 ANGLE = 27.4795 DIHED = 20.2834
- 1-4 NB = 5.9755 1-4 EEL = 199.5558 VDWAALS = 5.9534
- EELEC = -323.8485 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.960067 0.424348 -1.104138
- | RE_POSITION Moving by -0.478119 0.686130 0.485016
- | RE_POSITION Moving by 2.393197 0.297866 0.476377
- | RE_POSITION Moving by 0.350129 0.258256 0.560260
- | RE_POSITION Moving by 0.262412 0.765759 -1.169516
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 335.49 PRESS = 0.0
- Etot = -22.4440 EKtot = 36.0007 EPtot = -58.4446
- BOND = 5.5071 ANGLE = 32.0935 DIHED = 22.2274
- 1-4 NB = 7.1579 1-4 EEL = 203.2256 VDWAALS = 1.0763
- EELEC = -329.7324 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.750421 -0.603897 -1.870411
- | RE_POSITION Moving by 1.069996 0.217080 -1.382993
- | RE_POSITION Moving by 1.992125 0.001212 0.303115
- | RE_POSITION Moving by -1.182640 -1.484203 0.406926
- | RE_POSITION Moving by -2.360518 -1.300769 -0.195046
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 299.93 PRESS = 0.0
- Etot = -21.7543 EKtot = 32.1851 EPtot = -53.9394
- BOND = 9.7182 ANGLE = 30.4563 DIHED = 19.2261
- 1-4 NB = 6.4403 1-4 EEL = 203.4184 VDWAALS = 3.3134
- EELEC = -326.5120 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.442796 -1.329989 2.359485
- | RE_POSITION Moving by 0.841253 -2.188625 0.599898
- | RE_POSITION Moving by 0.197372 -2.575770 -0.697091
- | RE_POSITION Moving by 0.803791 0.174584 1.018863
- | RE_POSITION Moving by -0.205154 0.742332 1.160479
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 318.68 PRESS = 0.0
- Etot = -23.4032 EKtot = 34.1971 EPtot = -57.6002
- BOND = 9.0344 ANGLE = 24.4430 DIHED = 25.2731
- 1-4 NB = 6.5306 1-4 EEL = 201.4470 VDWAALS = 1.5877
- EELEC = -325.9160 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.967780 -0.341891 -0.045758
- | RE_POSITION Moving by -0.533586 0.028843 -1.255030
- | RE_POSITION Moving by -2.364594 -1.184770 -1.339102
- | RE_POSITION Moving by 0.188611 0.569186 -1.376076
- | RE_POSITION Moving by -0.657830 -0.579532 2.443202
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 285.69 PRESS = 0.0
- Etot = -18.8500 EKtot = 30.6567 EPtot = -49.5067
- BOND = 6.8277 ANGLE = 36.4789 DIHED = 25.7088
- 1-4 NB = 6.7145 1-4 EEL = 202.5484 VDWAALS = 1.6134
- EELEC = -329.3984 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.420459 -0.591155 -0.887967
- | RE_POSITION Moving by -0.882522 -0.078954 -1.248584
- | RE_POSITION Moving by -2.477069 -2.001849 -1.142939
- | RE_POSITION Moving by 0.085976 -1.090985 -1.139807
- | RE_POSITION Moving by -1.150004 -0.563691 -1.714089
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 225.04 PRESS = 0.0
- Etot = -21.9611 EKtot = 24.1485 EPtot = -46.1096
- BOND = 12.0240 ANGLE = 31.4696 DIHED = 22.7500
- 1-4 NB = 8.5146 1-4 EEL = 203.8563 VDWAALS = 5.6280
- EELEC = -330.3519 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.494376 1.498718 1.090198
- | RE_POSITION Moving by -1.522089 -0.667179 -0.558461
- | RE_POSITION Moving by 0.860317 1.776866 -0.568750
- | RE_POSITION Moving by -0.819749 0.099441 2.611228
- | RE_POSITION Moving by 0.092720 -0.271071 1.747136
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 276.08 PRESS = 0.0
- Etot = -22.6766 EKtot = 29.6259 EPtot = -52.3025
- BOND = 7.2989 ANGLE = 30.9918 DIHED = 25.0663
- 1-4 NB = 7.1835 1-4 EEL = 206.0838 VDWAALS = 6.2516
- EELEC = -335.1785 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.807585 1.089001 0.466258
- | RE_POSITION Moving by 1.365626 -2.477748 -0.923169
- | RE_POSITION Moving by 0.828120 -0.713538 -0.010211
- | RE_POSITION Moving by 0.388885 0.482126 0.869953
- | RE_POSITION Moving by 3.128222 -2.181335 1.342125
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 299.38 PRESS = 0.0
- Etot = -15.6747 EKtot = 32.1256 EPtot = -47.8003
- BOND = 9.7191 ANGLE = 34.3908 DIHED = 22.3282
- 1-4 NB = 8.3599 1-4 EEL = 197.7653 VDWAALS = -1.9740
- EELEC = -318.3896 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.787571 -1.042270 -0.970318
- | RE_POSITION Moving by 1.866794 0.283920 1.925244
- | RE_POSITION Moving by 1.958895 0.995038 2.253682
- | RE_POSITION Moving by -0.595794 1.582857 -2.263510
- | RE_POSITION Moving by -0.785584 1.406355 -0.710055
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 303.51 PRESS = 0.0
- Etot = -16.0291 EKtot = 32.5688 EPtot = -48.5978
- BOND = 8.6288 ANGLE = 36.5045 DIHED = 22.3390
- 1-4 NB = 8.2129 1-4 EEL = 196.3034 VDWAALS = 2.1841
- EELEC = -322.7705 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.103644 0.939233 -0.843356
- | RE_POSITION Moving by 0.853529 -0.392917 -0.219403
- | RE_POSITION Moving by -1.409987 -0.228470 -1.735336
- | RE_POSITION Moving by 0.296465 0.581782 -0.380499
- | RE_POSITION Moving by -0.157369 -0.260700 -2.011338
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 249.35 PRESS = 0.0
- Etot = -25.7079 EKtot = 26.7578 EPtot = -52.4657
- BOND = 4.5512 ANGLE = 34.3296 DIHED = 26.1556
- 1-4 NB = 7.2992 1-4 EEL = 207.0481 VDWAALS = 6.9402
- EELEC = -338.7896 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.153965 -1.020517 -0.161251
- | RE_POSITION Moving by 1.925037 -3.025935 -1.964733
- | RE_POSITION Moving by 1.760145 -0.120410 0.208795
- | RE_POSITION Moving by 2.379166 -1.707164 0.832459
- | RE_POSITION Moving by 1.130736 0.316213 -1.065909
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 349.43 PRESS = 0.0
- Etot = -9.0656 EKtot = 37.4965 EPtot = -46.5621
- BOND = 8.0467 ANGLE = 42.1585 DIHED = 22.4209
- 1-4 NB = 5.4244 1-4 EEL = 202.1770 VDWAALS = -1.2452
- EELEC = -325.5444 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.144060 -0.722672 -1.867068
- | RE_POSITION Moving by 0.253071 -0.062314 -0.458792
- | RE_POSITION Moving by 0.315467 1.140427 0.342462
- | RE_POSITION Moving by -1.690253 -0.513939 1.403266
- | RE_POSITION Moving by 1.160564 -0.128570 1.119827
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 365.83 PRESS = 0.0
- Etot = -5.9044 EKtot = 39.2563 EPtot = -45.1607
- BOND = 11.8246 ANGLE = 29.5829 DIHED = 28.2094
- 1-4 NB = 7.4614 1-4 EEL = 196.0001 VDWAALS = 0.5983
- EELEC = -318.8374 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.359586 -1.663213 -3.334202
- | RE_POSITION Moving by 0.638695 -2.185498 1.523816
- | RE_POSITION Moving by 0.711809 -2.606850 0.477445
- | RE_POSITION Moving by -0.083483 -2.767067 0.632873
- | RE_POSITION Moving by -0.180785 0.417341 -1.551944
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 293.32 PRESS = 0.0
- Etot = -22.6262 EKtot = 31.4760 EPtot = -54.1022
- BOND = 5.8687 ANGLE = 35.2053 DIHED = 21.5461
- 1-4 NB = 6.2328 1-4 EEL = 200.1602 VDWAALS = 3.8987
- EELEC = -327.0140 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.155292 0.345055 -2.062610
- | RE_POSITION Moving by 0.448471 -0.406793 -0.221624
- | RE_POSITION Moving by -0.881258 2.788118 -0.070844
- | RE_POSITION Moving by -0.167283 -0.640213 0.520044
- | RE_POSITION Moving by -1.030052 0.010428 -1.059734
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 293.43 PRESS = 0.0
- Etot = -22.9949 EKtot = 31.4872 EPtot = -54.4821
- BOND = 7.7896 ANGLE = 31.4612 DIHED = 25.0203
- 1-4 NB = 6.8813 1-4 EEL = 204.6613 VDWAALS = 3.0734
- EELEC = -333.3693 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.114801 0.683997 -0.215688
- | RE_POSITION Moving by -1.417017 -0.106243 1.651101
- | RE_POSITION Moving by 0.136328 -0.434549 0.653448
- | RE_POSITION Moving by -1.485553 1.357733 1.224926
- | RE_POSITION Moving by 1.703731 0.426377 -1.790178
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 269.78 PRESS = 0.0
- Etot = -29.5651 EKtot = 28.9501 EPtot = -58.5153
- BOND = 5.3304 ANGLE = 25.6114 DIHED = 24.8429
- 1-4 NB = 8.6265 1-4 EEL = 204.6721 VDWAALS = 0.6094
- EELEC = -328.2079 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.262037 0.004138 -0.132417
- | RE_POSITION Moving by -0.186524 1.853342 0.982206
- | RE_POSITION Moving by 1.374672 1.674401 -0.143445
- | RE_POSITION Moving by -2.887550 -0.623033 -0.392749
- | RE_POSITION Moving by -1.413644 -0.652868 -0.221164
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 223.42 PRESS = 0.0
- Etot = -27.1919 EKtot = 23.9753 EPtot = -51.1672
- BOND = 8.0132 ANGLE = 27.2062 DIHED = 26.7570
- 1-4 NB = 6.5000 1-4 EEL = 205.9672 VDWAALS = 2.0538
- EELEC = -327.6646 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.076281 1.145835 -0.054382
- | RE_POSITION Moving by -1.014399 -0.801002 -2.252681
- | RE_POSITION Moving by 1.618489 -0.397190 0.807771
- | RE_POSITION Moving by 0.421414 -1.975322 2.306523
- | RE_POSITION Moving by 1.519524 0.492999 3.443924
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 260.96 PRESS = 0.0
- Etot = -30.7582 EKtot = 28.0029 EPtot = -58.7611
- BOND = 7.8905 ANGLE = 25.1290 DIHED = 23.8283
- 1-4 NB = 8.4603 1-4 EEL = 205.3204 VDWAALS = 2.5262
- EELEC = -331.9158 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.563688 -1.382792 -0.584114
- | RE_POSITION Moving by 0.190875 -0.964744 -0.092715
- | RE_POSITION Moving by -1.774878 0.355751 -0.319398
- | RE_POSITION Moving by 0.214074 0.518729 0.724451
- | RE_POSITION Moving by 0.028216 0.534843 2.999639
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 280.29 PRESS = 0.0
- Etot = -18.0310 EKtot = 30.0778 EPtot = -48.1087
- BOND = 10.9323 ANGLE = 35.8454 DIHED = 23.8260
- 1-4 NB = 6.4057 1-4 EEL = 203.3530 VDWAALS = 4.1572
- EELEC = -332.6284 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.997639 0.812537 -0.667525
- | RE_POSITION Moving by 1.282392 -1.393109 -0.598486
- | RE_POSITION Moving by -0.754754 -0.991948 -0.032303
- | RE_POSITION Moving by -0.186003 -0.204047 0.186707
- | RE_POSITION Moving by -3.194756 0.125178 -1.159980
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 342.08 PRESS = 0.0
- Etot = -20.5541 EKtot = 36.7081 EPtot = -57.2622
- BOND = 9.3421 ANGLE = 24.3722 DIHED = 20.7185
- 1-4 NB = 7.2690 1-4 EEL = 201.6561 VDWAALS = 6.0045
- EELEC = -326.6247 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.400023 0.364167 0.764613
- | RE_POSITION Moving by -1.136078 0.051428 -0.153352
- | RE_POSITION Moving by -0.964866 2.362737 -0.874088
- | RE_POSITION Moving by -0.365709 1.101026 -0.052644
- | RE_POSITION Moving by -2.164252 -0.581346 1.778434
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 283.09 PRESS = 0.0
- Etot = -31.6154 EKtot = 30.3784 EPtot = -61.9938
- BOND = 6.9537 ANGLE = 21.9973 DIHED = 26.9706
- 1-4 NB = 6.0150 1-4 EEL = 202.9235 VDWAALS = 4.6104
- EELEC = -331.4643 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.421902 0.298990 0.449207
- | RE_POSITION Moving by -1.403800 1.642291 0.950831
- | RE_POSITION Moving by 0.136037 -0.103082 0.637499
- | RE_POSITION Moving by 0.067341 0.643590 2.859328
- | RE_POSITION Moving by -0.996560 2.644088 1.360559
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 376.48 PRESS = 0.0
- Etot = -12.2056 EKtot = 40.3990 EPtot = -52.6046
- BOND = 9.3762 ANGLE = 27.2780 DIHED = 25.9641
- 1-4 NB = 7.0839 1-4 EEL = 203.1581 VDWAALS = 1.4756
- EELEC = -326.9406 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.200433 -1.207941 0.550137
- | RE_POSITION Moving by 1.961545 -1.946570 0.660005
- | RE_POSITION Moving by 0.263467 -0.323409 -0.257521
- | RE_POSITION Moving by 1.511386 1.616832 -0.252883
- | RE_POSITION Moving by -0.599788 0.275714 2.344882
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 329.99 PRESS = 0.0
- Etot = -16.6174 EKtot = 35.4109 EPtot = -52.0283
- BOND = 7.1085 ANGLE = 33.1255 DIHED = 24.2711
- 1-4 NB = 6.8798 1-4 EEL = 206.4817 VDWAALS = 2.6214
- EELEC = -332.5164 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.920934 0.796386 0.818087
- | RE_POSITION Moving by -1.036034 -1.066718 0.644329
- | RE_POSITION Moving by -1.245568 -1.922737 0.130638
- | RE_POSITION Moving by 0.718786 -0.007997 -0.880658
- | RE_POSITION Moving by 3.625703 -0.293530 -1.112587
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 244.85 PRESS = 0.0
- Etot = -26.3898 EKtot = 26.2740 EPtot = -52.6638
- BOND = 7.1980 ANGLE = 32.3001 DIHED = 20.4247
- 1-4 NB = 11.7357 1-4 EEL = 206.3826 VDWAALS = 1.0636
- EELEC = -331.7686 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.160998 0.371533 -0.852572
- | RE_POSITION Moving by 2.021767 -0.423073 1.740564
- | RE_POSITION Moving by 2.778240 0.899821 1.462578
- | RE_POSITION Moving by -0.473280 0.856772 1.953681
- | RE_POSITION Moving by 0.842645 0.337435 1.114824
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 313.55 PRESS = 0.0
- Etot = -24.3921 EKtot = 33.6460 EPtot = -58.0381
- BOND = 6.4042 ANGLE = 29.0859 DIHED = 21.1356
- 1-4 NB = 6.6042 1-4 EEL = 203.5920 VDWAALS = 6.6428
- EELEC = -331.5028 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.569938 -0.224059 3.167486
- | RE_POSITION Moving by 0.548530 1.889601 0.420683
- | RE_POSITION Moving by 1.009325 -2.087857 1.363265
- | RE_POSITION Moving by 1.929726 0.988025 0.797359
- | RE_POSITION Moving by -0.090569 -0.098927 -0.085795
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 239.26 PRESS = 0.0
- Etot = -30.1118 EKtot = 25.6744 EPtot = -55.7862
- BOND = 9.7924 ANGLE = 29.0909 DIHED = 22.2001
- 1-4 NB = 7.0023 1-4 EEL = 201.4233 VDWAALS = 10.6613
- EELEC = -335.9565 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.749111 0.197571 0.357673
- | RE_POSITION Moving by 0.363427 1.183598 -0.680495
- | RE_POSITION Moving by -1.096764 1.298303 0.579678
- | RE_POSITION Moving by -0.168269 -0.999218 1.203677
- | RE_POSITION Moving by 1.388060 -0.929784 0.548869
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 270.49 PRESS = 0.0
- Etot = -13.0791 EKtot = 29.0259 EPtot = -42.1050
- BOND = 13.1749 ANGLE = 39.6874 DIHED = 23.7988
- 1-4 NB = 7.0107 1-4 EEL = 201.5179 VDWAALS = 5.1336
- EELEC = -332.4283 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.110266 -1.205297 0.410346
- | RE_POSITION Moving by -1.033145 -0.326105 -1.226824
- | RE_POSITION Moving by 0.117717 -2.500733 0.269358
- | RE_POSITION Moving by -3.668001 -0.587213 0.464558
- | RE_POSITION Moving by 0.253599 0.482615 1.491896
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 318.52 PRESS = 0.0
- Etot = -21.6414 EKtot = 34.1794 EPtot = -55.8208
- BOND = 5.8609 ANGLE = 35.6170 DIHED = 20.9953
- 1-4 NB = 6.4569 1-4 EEL = 203.5521 VDWAALS = 1.7439
- EELEC = -330.0469 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.747929 -0.907396 1.602155
- | RE_POSITION Moving by -0.130784 -2.184518 0.740188
- | RE_POSITION Moving by -1.960883 1.785283 -0.959508
- | RE_POSITION Moving by -2.167965 2.447557 0.317514
- | RE_POSITION Moving by -0.832485 -0.309013 -0.849400
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 320.80 PRESS = 0.0
- Etot = -17.5873 EKtot = 34.4250 EPtot = -52.0123
- BOND = 6.1387 ANGLE = 34.3051 DIHED = 26.3258
- 1-4 NB = 6.9010 1-4 EEL = 201.5040 VDWAALS = 4.0622
- EELEC = -331.2492 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.201074 -0.200529 0.551867
- | RE_POSITION Moving by -4.039212 -0.502625 0.022204
- | RE_POSITION Moving by -0.504951 -1.930150 -1.659180
- | RE_POSITION Moving by 0.080407 -0.704593 1.610761
- | RE_POSITION Moving by 2.702670 -3.120519 1.731453
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 338.90 PRESS = 0.0
- Etot = -21.1436 EKtot = 36.3664 EPtot = -57.5100
- BOND = 4.9216 ANGLE = 27.5410 DIHED = 21.9694
- 1-4 NB = 7.0769 1-4 EEL = 201.0162 VDWAALS = 2.1724
- EELEC = -322.2074 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.340193 -1.540660 -0.554910
- | RE_POSITION Moving by -0.727599 -2.634915 -1.438915
- | RE_POSITION Moving by -0.961535 -1.207656 -2.373180
- | RE_POSITION Moving by 1.668653 -2.166830 -0.791438
- | RE_POSITION Moving by -0.745905 -0.031961 -1.723708
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 285.27 PRESS = 0.0
- Etot = -37.2281 EKtot = 30.6117 EPtot = -67.8398
- BOND = 6.3529 ANGLE = 17.7097 DIHED = 21.9429
- 1-4 NB = 7.5093 1-4 EEL = 202.8004 VDWAALS = 1.6809
- EELEC = -325.8359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.101523 1.134713 -0.556576
- | RE_POSITION Moving by 0.721929 -1.187246 1.043808
- | RE_POSITION Moving by 2.530593 -3.250520 -0.108776
- | RE_POSITION Moving by 0.970435 1.096397 2.277659
- | RE_POSITION Moving by -0.345138 -2.411514 0.533107
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 331.71 PRESS = 0.0
- Etot = -17.1004 EKtot = 35.5953 EPtot = -52.6956
- BOND = 8.7978 ANGLE = 29.1330 DIHED = 24.4823
- 1-4 NB = 6.1034 1-4 EEL = 204.5645 VDWAALS = 2.8346
- EELEC = -328.6112 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.206649 -0.532172 -2.668723
- | RE_POSITION Moving by 0.705421 1.559294 -2.000962
- | RE_POSITION Moving by 0.275178 -1.226817 -1.275495
- | RE_POSITION Moving by 1.892058 -0.885051 -0.229158
- | RE_POSITION Moving by -1.590272 -0.895160 -1.313717
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 313.32 PRESS = 0.0
- Etot = -20.2273 EKtot = 33.6222 EPtot = -53.8495
- BOND = 9.3017 ANGLE = 31.4186 DIHED = 25.4025
- 1-4 NB = 6.8386 1-4 EEL = 203.3206 VDWAALS = 7.1128
- EELEC = -337.2443 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.508861 1.253261 -1.133307
- | RE_POSITION Moving by 0.977797 0.316045 -1.953008
- | RE_POSITION Moving by -0.857266 -0.834161 -1.035180
- | RE_POSITION Moving by -2.258619 1.735309 0.850054
- | RE_POSITION Moving by -0.790871 1.822944 -0.439526
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 262.16 PRESS = 0.0
- Etot = -23.8852 EKtot = 28.1321 EPtot = -52.0173
- BOND = 5.5392 ANGLE = 29.4612 DIHED = 23.8320
- 1-4 NB = 7.8493 1-4 EEL = 200.9021 VDWAALS = 5.1303
- EELEC = -324.7313 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.572943 -0.228294 -1.215081
- | RE_POSITION Moving by -2.117468 -1.483366 -1.677991
- | RE_POSITION Moving by -1.400610 0.631083 -1.662433
- | RE_POSITION Moving by 0.183694 1.216958 0.092292
- | RE_POSITION Moving by -0.067207 1.039167 1.519525
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 380.94 PRESS = 0.0
- Etot = -17.9948 EKtot = 40.8775 EPtot = -58.8723
- BOND = 5.3201 ANGLE = 26.9130 DIHED = 22.0027
- 1-4 NB = 8.1476 1-4 EEL = 203.0124 VDWAALS = 2.9476
- EELEC = -327.2157 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.220834 -0.167099 -0.645089
- | RE_POSITION Moving by 0.180209 -1.473641 -0.932919
- | RE_POSITION Moving by 1.884707 -1.977782 0.190450
- | RE_POSITION Moving by 3.115003 -0.687981 1.091069
- | RE_POSITION Moving by -0.718994 0.778652 1.849866
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 262.54 PRESS = 0.0
- Etot = -26.1524 EKtot = 28.1730 EPtot = -54.3254
- BOND = 9.1799 ANGLE = 30.7723 DIHED = 24.0580
- 1-4 NB = 6.9428 1-4 EEL = 202.4224 VDWAALS = 2.1871
- EELEC = -329.8879 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.207414 -1.847766 0.410760
- | RE_POSITION Moving by 1.597541 0.611196 -0.712232
- | RE_POSITION Moving by -1.090507 -0.372978 -1.781032
- | RE_POSITION Moving by -0.193685 -0.271404 -0.209402
- | RE_POSITION Moving by 0.712931 2.038242 -0.657266
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 259.54 PRESS = 0.0
- Etot = -24.1540 EKtot = 27.8511 EPtot = -52.0051
- BOND = 4.6574 ANGLE = 32.2984 DIHED = 22.6988
- 1-4 NB = 8.9475 1-4 EEL = 199.7526 VDWAALS = 3.2524
- EELEC = -323.6121 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.418428 1.895941 -0.229913
- | RE_POSITION Moving by 1.469195 -0.003258 0.665899
- | RE_POSITION Moving by 1.410153 -1.782455 -0.263087
- | RE_POSITION Moving by 3.624675 -0.918220 0.135408
- | RE_POSITION Moving by 0.851527 -1.573817 0.505804
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 318.58 PRESS = 0.0
- Etot = -21.6640 EKtot = 34.1863 EPtot = -55.8503
- BOND = 5.9411 ANGLE = 32.0372 DIHED = 22.8695
- 1-4 NB = 7.6688 1-4 EEL = 206.3962 VDWAALS = 4.4408
- EELEC = -335.2039 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.314793 -0.360853 -0.376077
- | RE_POSITION Moving by -1.606176 0.908527 0.572615
- | RE_POSITION Moving by 1.528199 1.131066 1.453252
- | RE_POSITION Moving by 3.402068 -0.026337 -1.060542
- | RE_POSITION Moving by 2.437776 1.914500 0.181290
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 281.75 PRESS = 0.0
- Etot = -20.3729 EKtot = 30.2345 EPtot = -50.6074
- BOND = 6.4480 ANGLE = 27.2363 DIHED = 31.4917
- 1-4 NB = 7.6317 1-4 EEL = 206.8841 VDWAALS = 4.5791
- EELEC = -334.8783 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.043769 0.995780 1.670509
- | RE_POSITION Moving by -0.376569 0.937183 0.794493
- | RE_POSITION Moving by -1.780892 2.022627 0.361625
- | RE_POSITION Moving by -0.846681 -1.154507 0.919152
- | RE_POSITION Moving by 1.072231 -0.958359 0.288048
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 443.27 PRESS = 0.0
- Etot = -12.2945 EKtot = 47.5664 EPtot = -59.8609
- BOND = 6.6690 ANGLE = 28.2845 DIHED = 22.3883
- 1-4 NB = 6.7479 1-4 EEL = 207.4185 VDWAALS = 0.0927
- EELEC = -331.4618 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.270268 -1.133481 -0.474983
- | RE_POSITION Moving by 0.993677 -0.185157 3.080669
- | RE_POSITION Moving by -1.299108 1.571986 -1.617307
- | RE_POSITION Moving by 0.457243 -0.116221 -3.325086
- | RE_POSITION Moving by 0.745900 -0.979512 0.445532
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 277.19 PRESS = 0.0
- Etot = -24.4931 EKtot = 29.7444 EPtot = -54.2375
- BOND = 6.7967 ANGLE = 29.2797 DIHED = 24.1971
- 1-4 NB = 6.4176 1-4 EEL = 206.9912 VDWAALS = 1.7591
- EELEC = -329.6789 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.927539 -2.694711 -1.330731
- | RE_POSITION Moving by 0.043753 -1.661515 -0.547963
- | RE_POSITION Moving by 1.545199 0.170239 -0.805499
- | RE_POSITION Moving by 0.168791 -0.590078 -2.198371
- | RE_POSITION Moving by 0.502373 -0.241115 0.500699
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 291.90 PRESS = 0.0
- Etot = -19.1929 EKtot = 31.3232 EPtot = -50.5161
- BOND = 11.4935 ANGLE = 26.8543 DIHED = 23.7346
- 1-4 NB = 7.2633 1-4 EEL = 202.7812 VDWAALS = 1.3078
- EELEC = -323.9509 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.758912 0.897111 -1.515804
- | RE_POSITION Moving by -0.959855 -0.959835 -2.136310
- | RE_POSITION Moving by 0.562741 0.281974 -0.370593
- | RE_POSITION Moving by -1.027643 0.573153 -1.438052
- | RE_POSITION Moving by -3.888388 0.680626 -0.834747
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 262.63 PRESS = 0.0
- Etot = -25.2666 EKtot = 28.1829 EPtot = -53.4495
- BOND = 6.6304 ANGLE = 28.9651 DIHED = 22.6765
- 1-4 NB = 8.3431 1-4 EEL = 203.1004 VDWAALS = 4.3627
- EELEC = -327.5277 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.518952 -0.628453 -0.144022
- | RE_POSITION Moving by -0.819015 -2.085845 0.916364
- | RE_POSITION Moving by 0.334735 -0.145646 0.383590
- | RE_POSITION Moving by 0.867997 -0.002349 1.222610
- | RE_POSITION Moving by 0.144484 0.518631 -0.402378
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 291.75 PRESS = 0.0
- Etot = -22.5522 EKtot = 31.3070 EPtot = -53.8592
- BOND = 10.7385 ANGLE = 23.3028 DIHED = 26.0320
- 1-4 NB = 8.0416 1-4 EEL = 205.0220 VDWAALS = 4.9491
- EELEC = -331.9452 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.748352 0.177318 2.972713
- | RE_POSITION Moving by 2.725210 2.468834 1.755650
- | RE_POSITION Moving by 1.193605 2.084230 -1.009497
- | RE_POSITION Moving by -0.633589 0.891649 -0.128560
- | RE_POSITION Moving by -2.938022 -1.302492 0.224410
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 280.62 PRESS = 0.0
- Etot = -26.4571 EKtot = 30.1132 EPtot = -56.5703
- BOND = 5.6327 ANGLE = 32.1903 DIHED = 21.7196
- 1-4 NB = 6.9112 1-4 EEL = 206.5120 VDWAALS = 1.3510
- EELEC = -330.8871 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.083629 -1.411515 -0.333739
- | RE_POSITION Moving by 1.929772 1.091938 0.050553
- | RE_POSITION Moving by 1.703814 -0.057340 -0.639768
- | RE_POSITION Moving by -1.009012 0.371817 -0.424210
- | RE_POSITION Moving by -1.363919 -0.576511 0.723318
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 341.62 PRESS = 0.0
- Etot = -9.9796 EKtot = 36.6591 EPtot = -46.6387
- BOND = 7.7237 ANGLE = 39.5167 DIHED = 22.6976
- 1-4 NB = 7.6332 1-4 EEL = 201.1079 VDWAALS = 3.5415
- EELEC = -328.8593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.133355 -2.498502 -0.200495
- | RE_POSITION Moving by 2.387819 -0.363919 -0.265611
- | RE_POSITION Moving by -1.522430 -1.508926 -1.103264
- | RE_POSITION Moving by -0.621587 0.227700 -1.619302
- | RE_POSITION Moving by -1.938276 0.626251 -1.082065
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 244.09 PRESS = 0.0
- Etot = -31.4833 EKtot = 26.1928 EPtot = -57.6762
- BOND = 7.5467 ANGLE = 31.3658 DIHED = 24.3585
- 1-4 NB = 6.4343 1-4 EEL = 202.0042 VDWAALS = 1.5820
- EELEC = -330.9677 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.420825 -1.114314 -1.570885
- | RE_POSITION Moving by 2.131353 2.698473 -1.502132
- | RE_POSITION Moving by 0.717469 -0.422669 0.738727
- | RE_POSITION Moving by 0.694494 -0.092076 -0.643797
- | RE_POSITION Moving by 0.010924 -1.966731 -0.892220
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 332.33 PRESS = 0.0
- Etot = -10.0154 EKtot = 35.6614 EPtot = -45.6768
- BOND = 9.3938 ANGLE = 32.3253 DIHED = 23.1895
- 1-4 NB = 7.9507 1-4 EEL = 205.2806 VDWAALS = 1.3341
- EELEC = -325.1508 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.101250 -1.209432 -1.592572
- | RE_POSITION Moving by -1.150645 -0.441880 -0.239898
- | RE_POSITION Moving by -0.051340 -1.809808 0.808192
- | RE_POSITION Moving by 1.239914 -0.609991 0.891784
- | RE_POSITION Moving by 0.611033 -0.149973 1.499247
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 244.37 PRESS = 0.0
- Etot = -30.0395 EKtot = 26.2227 EPtot = -56.2622
- BOND = 6.5457 ANGLE = 29.5416 DIHED = 22.2687
- 1-4 NB = 7.7283 1-4 EEL = 201.4638 VDWAALS = 2.5448
- EELEC = -326.3551 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.474239 2.941168 1.679206
- | RE_POSITION Moving by -0.871689 2.001547 0.130675
- | RE_POSITION Moving by -1.237428 0.456213 1.317130
- | RE_POSITION Moving by -0.401957 -0.363105 -0.515614
- | RE_POSITION Moving by -0.601655 2.223608 0.715156
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 279.89 PRESS = 0.0
- Etot = -26.1632 EKtot = 30.0346 EPtot = -56.1979
- BOND = 9.8488 ANGLE = 30.0868 DIHED = 24.4345
- 1-4 NB = 6.1025 1-4 EEL = 206.2733 VDWAALS = 2.6922
- EELEC = -335.6361 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.819219 1.658953 -1.247430
- | RE_POSITION Moving by 3.614572 0.012890 -0.390178
- | RE_POSITION Moving by 0.392492 2.458159 -1.567775
- | RE_POSITION Moving by -1.636037 -0.638616 -0.467599
- | RE_POSITION Moving by -2.290150 -2.336942 0.007113
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 262.08 PRESS = 0.0
- Etot = -23.2701 EKtot = 28.1236 EPtot = -51.3938
- BOND = 8.4367 ANGLE = 33.0035 DIHED = 22.3938
- 1-4 NB = 6.8665 1-4 EEL = 206.7747 VDWAALS = 2.1618
- EELEC = -331.0307 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.685819 -0.142822 -0.072559
- | RE_POSITION Moving by -0.529054 -0.066289 -0.166364
- | RE_POSITION Moving by -2.898945 -0.589631 -0.688179
- | RE_POSITION Moving by -2.526426 -1.560847 -0.293556
- | RE_POSITION Moving by -1.881732 -0.913114 0.588824
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 272.96 PRESS = 0.0
- Etot = -24.9551 EKtot = 29.2912 EPtot = -54.2463
- BOND = 7.3443 ANGLE = 28.8437 DIHED = 29.2099
- 1-4 NB = 7.9449 1-4 EEL = 201.7574 VDWAALS = 3.8812
- EELEC = -333.2276 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.223711 -0.258199 0.175792
- | RE_POSITION Moving by 1.008612 0.381008 2.123560
- | RE_POSITION Moving by -1.272734 -0.231023 1.598055
- | RE_POSITION Moving by -0.522170 -0.491681 0.853120
- | RE_POSITION Moving by 0.373231 0.533353 -1.045454
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 317.19 PRESS = 0.0
- Etot = -17.0661 EKtot = 34.0376 EPtot = -51.1036
- BOND = 6.2789 ANGLE = 27.7108 DIHED = 25.2294
- 1-4 NB = 7.2330 1-4 EEL = 209.5934 VDWAALS = -0.8014
- EELEC = -326.3477 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.380267 2.913303 0.586982
- | RE_POSITION Moving by -0.023560 1.520598 1.132217
- | RE_POSITION Moving by -3.334133 -0.217648 -0.660374
- | RE_POSITION Moving by -0.170242 0.361016 -0.074670
- | RE_POSITION Moving by 0.864510 -1.456265 -2.575248
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 300.81 PRESS = 0.0
- Etot = -23.7797 EKtot = 32.2797 EPtot = -56.0594
- BOND = 5.9986 ANGLE = 25.8454 DIHED = 25.3966
- 1-4 NB = 7.8540 1-4 EEL = 208.6116 VDWAALS = 4.0932
- EELEC = -333.8587 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.372870 -2.139158 0.451547
- | RE_POSITION Moving by -0.169911 1.498447 2.425585
- | RE_POSITION Moving by 1.162741 1.938053 -1.373967
- | RE_POSITION Moving by -2.983978 -0.232535 -2.305554
- | RE_POSITION Moving by 1.246984 -1.453184 -1.361025
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 240.12 PRESS = 0.0
- Etot = -22.3271 EKtot = 25.7671 EPtot = -48.0942
- BOND = 5.6711 ANGLE = 36.2719 DIHED = 28.9737
- 1-4 NB = 6.0312 1-4 EEL = 202.3401 VDWAALS = 2.1382
- EELEC = -329.5204 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.875645 1.591408 -2.171989
- | RE_POSITION Moving by 1.774068 2.716775 -2.379127
- | RE_POSITION Moving by 0.112898 0.435072 -0.856166
- | RE_POSITION Moving by 0.714204 -0.030948 0.861667
- | RE_POSITION Moving by 1.457551 0.559322 -0.032575
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 262.61 PRESS = 0.0
- Etot = -24.7772 EKtot = 28.1798 EPtot = -52.9570
- BOND = 9.1954 ANGLE = 33.5118 DIHED = 24.1928
- 1-4 NB = 6.5589 1-4 EEL = 200.1512 VDWAALS = 2.6484
- EELEC = -329.2155 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.344542 1.529764 0.721249
- | RE_POSITION Moving by 0.603942 -1.363497 -0.401926
- | RE_POSITION Moving by 0.136466 -0.329698 -0.447443
- | RE_POSITION Moving by 0.676863 0.365712 1.023449
- | RE_POSITION Moving by -1.232313 1.146242 3.306463
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 311.37 PRESS = 0.0
- Etot = -23.9142 EKtot = 33.4122 EPtot = -57.3264
- BOND = 9.0866 ANGLE = 23.8210 DIHED = 24.3661
- 1-4 NB = 6.9645 1-4 EEL = 202.8405 VDWAALS = 2.0356
- EELEC = -326.4408 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.062894 -0.495157 0.987383
- | RE_POSITION Moving by 3.226844 -2.284844 -1.623312
- | RE_POSITION Moving by 1.398390 -1.070101 0.580241
- | RE_POSITION Moving by -0.005827 -1.574351 -0.053329
- | RE_POSITION Moving by -1.821080 -0.062815 0.221404
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 315.09 PRESS = 0.0
- Etot = -10.5593 EKtot = 33.8116 EPtot = -44.3710
- BOND = 11.8325 ANGLE = 35.9382 DIHED = 23.7082
- 1-4 NB = 6.7936 1-4 EEL = 202.0732 VDWAALS = 6.4809
- EELEC = -331.1976 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.496971 0.269489 -0.098195
- | RE_POSITION Moving by -0.569587 -1.055897 -1.541529
- | RE_POSITION Moving by -0.421236 -0.607219 -1.836298
- | RE_POSITION Moving by -0.273655 -1.342644 -0.173122
- | RE_POSITION Moving by 0.891480 -0.949675 -1.549237
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 365.59 PRESS = 0.0
- Etot = -20.4710 EKtot = 39.2311 EPtot = -59.7021
- BOND = 6.0938 ANGLE = 28.4709 DIHED = 22.0461
- 1-4 NB = 7.4779 1-4 EEL = 200.8278 VDWAALS = 5.3042
- EELEC = -329.9228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.514805 -0.534450 -0.043263
- | RE_POSITION Moving by 1.495237 0.930842 1.073398
- | RE_POSITION Moving by -0.310438 -0.014212 -2.200277
- | RE_POSITION Moving by -1.557617 0.917539 -2.845547
- | RE_POSITION Moving by -0.426999 -0.785818 1.367397
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 310.20 PRESS = 0.0
- Etot = -16.6563 EKtot = 33.2867 EPtot = -49.9430
- BOND = 11.5119 ANGLE = 26.5950 DIHED = 29.4065
- 1-4 NB = 7.4371 1-4 EEL = 201.2954 VDWAALS = 3.2556
- EELEC = -329.4445 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.261553 0.911993 -0.938418
- | RE_POSITION Moving by -0.653274 1.043357 -0.974559
- | RE_POSITION Moving by 1.208381 -0.184241 0.096695
- | RE_POSITION Moving by -0.938694 1.675543 1.159120
- | RE_POSITION Moving by 1.360369 2.365974 -0.789163
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 309.58 PRESS = 0.0
- Etot = -28.6134 EKtot = 33.2205 EPtot = -61.8339
- BOND = 6.3225 ANGLE = 27.8262 DIHED = 21.3818
- 1-4 NB = 8.0600 1-4 EEL = 203.4287 VDWAALS = 2.1914
- EELEC = -331.0445 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.564457 -0.628444 -3.266465
- | RE_POSITION Moving by -0.710187 -0.756501 -1.064839
- | RE_POSITION Moving by -0.466476 0.857640 -0.659723
- | RE_POSITION Moving by 0.464120 2.022047 -0.038827
- | RE_POSITION Moving by -0.184294 1.897263 -2.028606
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 328.26 PRESS = 0.0
- Etot = -24.5638 EKtot = 35.2255 EPtot = -59.7894
- BOND = 5.3603 ANGLE = 30.0100 DIHED = 20.8194
- 1-4 NB = 7.3680 1-4 EEL = 200.7591 VDWAALS = -0.2102
- EELEC = -323.8959 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.111286 1.874792 0.022062
- | RE_POSITION Moving by 0.110998 0.811328 0.061466
- | RE_POSITION Moving by -1.050151 1.479841 -1.066569
- | RE_POSITION Moving by 0.877863 0.320232 -0.474582
- | RE_POSITION Moving by -1.883925 -0.260552 -0.552040
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 328.15 PRESS = 0.0
- Etot = -19.1339 EKtot = 35.2131 EPtot = -54.3470
- BOND = 10.0089 ANGLE = 28.3117 DIHED = 25.8321
- 1-4 NB = 7.1800 1-4 EEL = 200.9550 VDWAALS = -0.7618
- EELEC = -325.8729 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.060089 0.837149 1.219241
- | RE_POSITION Moving by -1.307142 -0.270795 -0.399268
- | RE_POSITION Moving by 1.639968 1.103101 0.576514
- | RE_POSITION Moving by 1.328982 1.085392 -0.745402
- | RE_POSITION Moving by 1.375623 0.552153 -2.848098
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 414.74 PRESS = 0.0
- Etot = -15.3085 EKtot = 44.5056 EPtot = -59.8141
- BOND = 8.1880 ANGLE = 26.7785 DIHED = 21.9792
- 1-4 NB = 8.2890 1-4 EEL = 202.6264 VDWAALS = 1.3082
- EELEC = -328.9834 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.946734 0.118657 -4.406283
- | RE_POSITION Moving by 0.108266 -0.623046 -1.401513
- | RE_POSITION Moving by -1.374508 -1.262497 1.164997
- | RE_POSITION Moving by 1.163984 2.958884 -1.503535
- | RE_POSITION Moving by 0.027588 1.116046 0.473623
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 334.87 PRESS = 0.0
- Etot = -22.8613 EKtot = 35.9341 EPtot = -58.7954
- BOND = 7.6929 ANGLE = 24.6644 DIHED = 21.8141
- 1-4 NB = 6.2262 1-4 EEL = 204.4255 VDWAALS = -1.2044
- EELEC = -322.4140 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.173636 1.132993 -1.670985
- | RE_POSITION Moving by 0.272282 -1.382453 -1.018873
- | RE_POSITION Moving by 0.859928 -1.975066 0.979845
- | RE_POSITION Moving by 0.580765 -2.378551 -2.429174
- | RE_POSITION Moving by 0.326310 -0.619420 -1.528309
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 313.40 PRESS = 0.0
- Etot = -21.5344 EKtot = 33.6301 EPtot = -55.1645
- BOND = 9.0448 ANGLE = 29.4776 DIHED = 22.8946
- 1-4 NB = 6.9062 1-4 EEL = 203.3497 VDWAALS = 1.4109
- EELEC = -328.2484 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.154621 0.109952 -0.132336
- | RE_POSITION Moving by 1.895125 0.980096 1.820348
- | RE_POSITION Moving by -0.503915 0.265027 2.152490
- | RE_POSITION Moving by -0.964370 -0.432079 -1.151314
- | RE_POSITION Moving by 0.752059 -1.169153 0.087683
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 330.16 PRESS = 0.0
- Etot = -23.5484 EKtot = 35.4288 EPtot = -58.9773
- BOND = 8.0505 ANGLE = 25.1569 DIHED = 20.7760
- 1-4 NB = 6.5561 1-4 EEL = 203.9225 VDWAALS = 9.4056
- EELEC = -332.8447 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.090901 -1.665386 3.449547
- | RE_POSITION Moving by 1.012912 -2.747585 1.540484
- | RE_POSITION Moving by 0.001741 -2.485633 3.774404
- | RE_POSITION Moving by 0.118946 -0.618897 -1.707831
- | RE_POSITION Moving by 0.799133 -0.210624 0.947335
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 305.88 PRESS = 0.0
- Etot = -17.5771 EKtot = 32.8231 EPtot = -50.4002
- BOND = 13.9127 ANGLE = 26.6345 DIHED = 23.5046
- 1-4 NB = 7.0454 1-4 EEL = 201.1395 VDWAALS = 4.3635
- EELEC = -327.0003 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.530019 1.192471 1.594686
- | RE_POSITION Moving by -3.401124 2.489565 3.035806
- | RE_POSITION Moving by 0.931500 0.641047 1.963930
- | RE_POSITION Moving by -2.921427 0.032769 1.011690
- | RE_POSITION Moving by -0.927966 -2.533539 0.922629
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 270.35 PRESS = 0.0
- Etot = -27.7624 EKtot = 29.0108 EPtot = -56.7732
- BOND = 7.4125 ANGLE = 25.2447 DIHED = 24.9101
- 1-4 NB = 9.1223 1-4 EEL = 202.0257 VDWAALS = 3.8841
- EELEC = -329.3726 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.667493 -4.028430 2.210781
- | RE_POSITION Moving by 1.304725 0.673032 1.593875
- | RE_POSITION Moving by -0.073404 1.213595 2.941748
- | RE_POSITION Moving by 1.398254 0.281085 0.595420
- | RE_POSITION Moving by -1.442381 0.738083 0.077020
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 231.61 PRESS = 0.0
- Etot = -26.2224 EKtot = 24.8540 EPtot = -51.0764
- BOND = 6.1059 ANGLE = 34.6054 DIHED = 22.3620
- 1-4 NB = 6.8053 1-4 EEL = 209.0158 VDWAALS = 5.9638
- EELEC = -335.9346 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.365328 -1.891337 -0.017253
- | RE_POSITION Moving by -3.044973 -1.535740 0.520645
- | RE_POSITION Moving by -2.379584 -2.495279 0.828535
- | RE_POSITION Moving by 0.693598 -3.157264 0.198365
- | RE_POSITION Moving by 0.366801 -2.574916 0.938176
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 269.59 PRESS = 0.0
- Etot = -28.4929 EKtot = 28.9288 EPtot = -57.4217
- BOND = 6.0942 ANGLE = 32.4542 DIHED = 22.7049
- 1-4 NB = 7.4935 1-4 EEL = 195.9008 VDWAALS = 2.7520
- EELEC = -324.8213 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.660877 2.204807 0.855364
- | RE_POSITION Moving by -1.275813 -1.097647 1.091329
- | RE_POSITION Moving by -0.825992 -0.629561 -0.818218
- | RE_POSITION Moving by 0.277207 -0.441891 -0.651043
- | RE_POSITION Moving by 0.784225 -3.444950 -0.384860
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 339.55 PRESS = 0.0
- Etot = -16.2740 EKtot = 36.4370 EPtot = -52.7110
- BOND = 6.8109 ANGLE = 29.4406 DIHED = 23.8941
- 1-4 NB = 7.5430 1-4 EEL = 206.6580 VDWAALS = -0.9656
- EELEC = -326.0919 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.305350 -3.019994 0.387413
- | RE_POSITION Moving by -1.739664 0.885395 -0.989868
- | RE_POSITION Moving by -3.854779 0.487800 -2.399265
- | RE_POSITION Moving by -2.749399 -0.755244 -0.883458
- | RE_POSITION Moving by -1.690699 -0.540874 -2.315378
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 308.98 PRESS = 0.0
- Etot = -28.1929 EKtot = 33.1563 EPtot = -61.3492
- BOND = 5.0057 ANGLE = 33.4581 DIHED = 21.1610
- 1-4 NB = 6.4385 1-4 EEL = 205.0760 VDWAALS = 3.4391
- EELEC = -335.9276 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.908924 -3.180621 -2.845295
- | RE_POSITION Moving by 1.692713 0.912953 0.193660
- | RE_POSITION Moving by 0.335990 -1.135516 1.869543
- | RE_POSITION Moving by 0.429184 2.293777 -1.417012
- | RE_POSITION Moving by 0.476651 0.747251 -1.949016
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 407.95 PRESS = 0.0
- Etot = -13.9368 EKtot = 43.7760 EPtot = -57.7128
- BOND = 9.6126 ANGLE = 27.3154 DIHED = 21.1929
- 1-4 NB = 6.7515 1-4 EEL = 203.7015 VDWAALS = 4.9593
- EELEC = -331.2459 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.130360 0.458035 -0.804038
- | RE_POSITION Moving by 1.272976 -2.606561 1.886663
- | RE_POSITION Moving by 1.847370 -2.080645 3.097563
- | RE_POSITION Moving by -0.215798 0.745218 1.636305
- | RE_POSITION Moving by 0.154397 -2.563824 1.073744
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 319.24 PRESS = 0.0
- Etot = -14.2809 EKtot = 34.2573 EPtot = -48.5381
- BOND = 9.5690 ANGLE = 31.2877 DIHED = 29.6834
- 1-4 NB = 6.6173 1-4 EEL = 205.5125 VDWAALS = -0.4680
- EELEC = -330.7400 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.429259 0.841435 -2.372895
- | RE_POSITION Moving by -1.157995 0.727028 -0.454108
- | RE_POSITION Moving by 0.411156 -0.562966 0.316945
- | RE_POSITION Moving by 1.711758 -0.801349 1.022746
- | RE_POSITION Moving by 0.776362 -0.799166 2.070166
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 283.93 PRESS = 0.0
- Etot = -21.6391 EKtot = 30.4686 EPtot = -52.1076
- BOND = 7.7856 ANGLE = 32.4549 DIHED = 22.8862
- 1-4 NB = 8.0278 1-4 EEL = 205.6003 VDWAALS = 0.3680
- EELEC = -329.2304 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.163379 2.280834 0.755618
- | RE_POSITION Moving by -1.781087 0.292570 -1.019617
- | RE_POSITION Moving by -1.743730 2.297054 -0.451486
- | RE_POSITION Moving by 0.361667 -0.357106 -0.188556
- | RE_POSITION Moving by 1.690479 0.284724 -0.471326
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 257.48 PRESS = 0.0
- Etot = -31.5148 EKtot = 27.6295 EPtot = -59.1443
- BOND = 3.7355 ANGLE = 27.7674 DIHED = 19.8425
- 1-4 NB = 8.8852 1-4 EEL = 200.8054 VDWAALS = 7.3757
- EELEC = -327.5560 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.455816 1.257455 -2.522581
- | RE_POSITION Moving by -0.503979 -0.340335 -2.508289
- | RE_POSITION Moving by 2.851501 -0.866780 -1.074001
- | RE_POSITION Moving by 1.894707 -0.298973 -0.687061
- | RE_POSITION Moving by 1.469740 -1.617892 0.172333
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 346.71 PRESS = 0.0
- Etot = -18.3146 EKtot = 37.2050 EPtot = -55.5196
- BOND = 8.5076 ANGLE = 28.5421 DIHED = 20.4874
- 1-4 NB = 7.0256 1-4 EEL = 202.6511 VDWAALS = 1.2344
- EELEC = -323.9678 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.127689 1.399196 -0.274764
- | RE_POSITION Moving by -0.280213 -0.397367 0.539313
- | RE_POSITION Moving by -2.178683 1.612955 1.382163
- | RE_POSITION Moving by -1.374454 1.427890 0.663649
- | RE_POSITION Moving by -1.802876 -0.591140 0.798903
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 269.09 PRESS = 0.0
- Etot = -21.8670 EKtot = 28.8759 EPtot = -50.7429
- BOND = 9.5383 ANGLE = 38.3353 DIHED = 21.5530
- 1-4 NB = 6.4272 1-4 EEL = 202.4699 VDWAALS = 1.7822
- EELEC = -330.8487 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.045204 0.689388 -1.691664
- | RE_POSITION Moving by 1.472389 -1.194541 1.448286
- | RE_POSITION Moving by -0.439832 1.255248 0.066970
- | RE_POSITION Moving by -0.259131 1.931007 0.296821
- | RE_POSITION Moving by 1.307397 1.925296 -0.633841
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 275.74 PRESS = 0.0
- Etot = -22.0415 EKtot = 29.5891 EPtot = -51.6306
- BOND = 7.7858 ANGLE = 25.3016 DIHED = 25.0788
- 1-4 NB = 7.7718 1-4 EEL = 206.1337 VDWAALS = 2.2622
- EELEC = -325.9645 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.136863 1.407761 -2.155777
- | RE_POSITION Moving by 0.327544 -0.902591 -1.252552
- | RE_POSITION Moving by -0.591364 2.333959 1.791547
- | RE_POSITION Moving by -1.571610 -0.401421 3.242149
- | RE_POSITION Moving by -0.017355 1.777635 1.650366
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 299.34 PRESS = 0.0
- Etot = -13.9480 EKtot = 32.1212 EPtot = -46.0693
- BOND = 9.8910 ANGLE = 39.3662 DIHED = 21.0274
- 1-4 NB = 6.4288 1-4 EEL = 200.2537 VDWAALS = 2.7225
- EELEC = -325.7590 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.418284 -1.032778 -1.952376
- | RE_POSITION Moving by -2.560071 -3.308224 -0.290671
- | RE_POSITION Moving by -1.318936 -1.532921 0.526436
- | RE_POSITION Moving by 0.698428 -0.016894 1.443932
- | RE_POSITION Moving by 0.193862 -1.110286 -0.267121
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 283.92 PRESS = 0.0
- Etot = -19.0149 EKtot = 30.4672 EPtot = -49.4821
- BOND = 7.5022 ANGLE = 32.0153 DIHED = 29.3668
- 1-4 NB = 6.3666 1-4 EEL = 206.4709 VDWAALS = 6.3085
- EELEC = -337.5124 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.043377 1.480996 2.086169
- | RE_POSITION Moving by -0.700352 -0.318423 -0.240666
- | RE_POSITION Moving by -0.045675 0.448149 -0.882925
- | RE_POSITION Moving by -1.338742 1.056202 -1.836200
- | RE_POSITION Moving by 1.749118 2.581118 -0.660740
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 285.04 PRESS = 0.0
- Etot = -29.6446 EKtot = 30.5873 EPtot = -60.2319
- BOND = 8.6400 ANGLE = 27.3966 DIHED = 20.6494
- 1-4 NB = 7.1941 1-4 EEL = 203.2766 VDWAALS = 1.5078
- EELEC = -328.8964 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.853210 -0.032768 0.278774
- | RE_POSITION Moving by 1.493031 0.416570 0.188708
- | RE_POSITION Moving by -3.272236 1.214414 1.647866
- | RE_POSITION Moving by -0.983916 2.283027 2.793554
- | RE_POSITION Moving by -2.606977 -0.301553 1.215246
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 307.67 PRESS = 0.0
- Etot = -23.6824 EKtot = 33.0155 EPtot = -56.6979
- BOND = 8.0189 ANGLE = 26.5759 DIHED = 22.3198
- 1-4 NB = 8.4542 1-4 EEL = 204.5456 VDWAALS = 4.1987
- EELEC = -330.8109 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.219747 -1.922393 0.408307
- | RE_POSITION Moving by 0.499098 1.061114 0.178737
- | RE_POSITION Moving by -0.570540 -2.285327 0.637720
- | RE_POSITION Moving by 0.180593 -0.222179 0.113708
- | RE_POSITION Moving by 1.230733 -1.230269 1.702776
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 337.27 PRESS = 0.0
- Etot = -16.2889 EKtot = 36.1921 EPtot = -52.4810
- BOND = 12.5013 ANGLE = 29.7680 DIHED = 22.5639
- 1-4 NB = 7.2060 1-4 EEL = 200.7048 VDWAALS = 1.3474
- EELEC = -326.5724 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.086493 -0.258571 -0.491576
- | RE_POSITION Moving by 1.269409 2.673691 -2.215800
- | RE_POSITION Moving by 0.072858 4.321329 0.112048
- | RE_POSITION Moving by 1.210865 1.780452 1.123127
- | RE_POSITION Moving by 0.219966 -0.229466 -0.011456
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 311.66 PRESS = 0.0
- Etot = -26.6178 EKtot = 33.4439 EPtot = -60.0617
- BOND = 5.9114 ANGLE = 28.2017 DIHED = 21.8100
- 1-4 NB = 6.5321 1-4 EEL = 200.9142 VDWAALS = 4.9177
- EELEC = -328.3488 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.864101 -0.746620 0.443360
- | RE_POSITION Moving by -0.474949 0.839562 -0.047230
- | RE_POSITION Moving by -2.499507 1.459074 -1.191320
- | RE_POSITION Moving by -0.540789 0.355710 0.316681
- | RE_POSITION Moving by 2.494125 0.727458 2.029910
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 377.43 PRESS = 0.0
- Etot = -6.3930 EKtot = 40.5013 EPtot = -46.8943
- BOND = 8.5359 ANGLE = 37.4388 DIHED = 22.3752
- 1-4 NB = 6.7028 1-4 EEL = 203.0819 VDWAALS = 4.7278
- EELEC = -329.7567 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.351481 2.904423 2.648049
- | RE_POSITION Moving by -0.266214 -0.117895 0.507717
- | RE_POSITION Moving by 1.030192 1.290253 0.814319
- | RE_POSITION Moving by 0.514078 0.804072 0.162891
- | RE_POSITION Moving by 0.953806 -0.754235 -2.614694
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 379.26 PRESS = 0.0
- Etot = -13.4566 EKtot = 40.6975 EPtot = -54.1542
- BOND = 10.9842 ANGLE = 31.7355 DIHED = 20.5260
- 1-4 NB = 6.4084 1-4 EEL = 203.9453 VDWAALS = 1.8327
- EELEC = -329.5864 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.368144 0.184072 -0.181875
- | RE_POSITION Moving by -0.342463 1.679336 1.017709
- | RE_POSITION Moving by 1.039251 0.886811 0.114598
- | RE_POSITION Moving by 0.815733 -2.256004 2.319823
- | RE_POSITION Moving by 1.950613 -0.089839 3.057276
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 259.77 PRESS = 0.0
- Etot = -17.3926 EKtot = 27.8760 EPtot = -45.2686
- BOND = 10.1862 ANGLE = 32.0862 DIHED = 21.9597
- 1-4 NB = 7.2799 1-4 EEL = 199.7341 VDWAALS = 2.5175
- EELEC = -319.0323 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.927809 -1.993401 -1.143302
- | RE_POSITION Moving by -0.171515 0.087200 -1.345980
- | RE_POSITION Moving by 0.437913 1.593094 1.532398
- | RE_POSITION Moving by 0.398809 0.823399 -1.707818
- | RE_POSITION Moving by 0.806348 0.444576 -0.621462
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 281.15 PRESS = 0.0
- Etot = -29.6816 EKtot = 30.1697 EPtot = -59.8514
- BOND = 5.0840 ANGLE = 27.4831 DIHED = 24.8059
- 1-4 NB = 7.1030 1-4 EEL = 202.8823 VDWAALS = 0.1457
- EELEC = -327.3553 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.353527 -2.236602 -2.044292
- | RE_POSITION Moving by -0.606351 -1.952416 1.829701
- | RE_POSITION Moving by 0.188282 0.248539 1.296269
- | RE_POSITION Moving by 0.899274 2.328346 2.277580
- | RE_POSITION Moving by -0.105356 0.219996 1.496729
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 336.45 PRESS = 0.0
- Etot = -13.6881 EKtot = 36.1039 EPtot = -49.7920
- BOND = 11.4241 ANGLE = 28.2161 DIHED = 23.2223
- 1-4 NB = 6.7656 1-4 EEL = 203.0811 VDWAALS = -2.6618
- EELEC = -319.8395 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.297279 1.343066 0.531785
- | RE_POSITION Moving by -2.532425 -1.627382 -0.239783
- | RE_POSITION Moving by -2.223512 -1.265649 1.593320
- | RE_POSITION Moving by 1.988050 0.055303 0.682812
- | RE_POSITION Moving by -0.580925 -1.354388 0.696403
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 301.94 PRESS = 0.0
- Etot = -16.5383 EKtot = 32.4002 EPtot = -48.9385
- BOND = 9.2500 ANGLE = 36.1485 DIHED = 22.8588
- 1-4 NB = 5.6608 1-4 EEL = 197.6316 VDWAALS = 2.8071
- EELEC = -323.2955 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.282279 -0.475157 -0.014395
- | RE_POSITION Moving by 0.294108 -0.572135 -0.008721
- | RE_POSITION Moving by 0.311192 -0.577218 -1.674347
- | RE_POSITION Moving by 0.149818 0.034532 -1.862763
- | RE_POSITION Moving by -0.759735 0.709263 0.847545
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 306.61 PRESS = 0.0
- Etot = -24.7780 EKtot = 32.9018 EPtot = -57.6798
- BOND = 9.5802 ANGLE = 21.7187 DIHED = 25.4009
- 1-4 NB = 8.0550 1-4 EEL = 208.7371 VDWAALS = 4.3357
- EELEC = -335.5074 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.619310 1.229434 -1.676318
- | RE_POSITION Moving by -2.701996 0.965043 -1.689442
- | RE_POSITION Moving by -1.850336 1.166961 1.735743
- | RE_POSITION Moving by -1.080682 -2.757692 0.652706
- | RE_POSITION Moving by 0.271235 -0.454989 -1.642290
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 261.66 PRESS = 0.0
- Etot = -22.4424 EKtot = 28.0783 EPtot = -50.5208
- BOND = 8.4907 ANGLE = 27.7554 DIHED = 26.2943
- 1-4 NB = 7.8520 1-4 EEL = 204.4238 VDWAALS = 0.8903
- EELEC = -326.2274 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.104001 -1.558325 -0.198306
- | RE_POSITION Moving by 0.483992 -2.085962 -1.854721
- | RE_POSITION Moving by 0.578428 0.708927 -0.527508
- | RE_POSITION Moving by 0.332805 0.242032 -0.472603
- | RE_POSITION Moving by -2.086199 -0.087192 1.241998
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 366.32 PRESS = 0.0
- Etot = -19.8402 EKtot = 39.3088 EPtot = -59.1490
- BOND = 8.6360 ANGLE = 23.9351 DIHED = 22.3532
- 1-4 NB = 7.6064 1-4 EEL = 203.3180 VDWAALS = 0.9787
- EELEC = -325.9763 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- A V E R A G E S O V E R 1000000 S T E P S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 303.25 PRESS = 0.0
- Etot = -19.6272 EKtot = 32.5416 EPtot = -52.1688
- BOND = 8.3151 ANGLE = 30.9779 DIHED = 24.0401
- 1-4 NB = 7.2695 1-4 EEL = 202.5818 VDWAALS = 2.9965
- EELEC = -328.3496 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) = 41.35 PRESS = 0.0
- Etot = 6.6355 EKtot = 4.4371 EPtot = 4.9358
- BOND = 2.4449 ANGLE = 4.0434 DIHED = 2.4521
- 1-4 NB = 0.9534 1-4 EEL = 3.0748 VDWAALS = 2.9111
- EELEC = 4.6500 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.59% of List )
- | Other 0.12 (99.41% of List )
- | List time 0.12 ( 0.12% of Nonbo)
- | Short_ene time 88.96 (98.54% of Direc)
- | Other 1.32 ( 1.46% of Direc)
- | Direct Ewald time 90.28 (94.01% of Ewald)
- | Force Adjust 0.19 ( 0.20% of Ewald)
- | Virial junk 0.14 ( 0.15% of Ewald)
- | Start synchronizatio 0.10 ( 0.10% of Ewald)
- | Other 5.32 ( 5.54% of Ewald)
- | Ewald time 96.03 (99.49% of Nonbo)
- | IPS excludes 0.06 ( 0.06% of Nonbo)
- | Other 0.32 ( 0.33% of Nonbo)
- | Nonbond force 96.52 (63.75% of Force)
- | Bond/Angle/Dihedral 54.31 (35.87% of Force)
- | Other 0.58 ( 0.38% of Force)
- | Force time 151.41 (81.77% of Runmd)
- | Shake time 2.65 ( 1.43% of Runmd)
- | Verlet update time 30.62 (16.54% of Runmd)
- | Other 0.48 ( 0.26% of Runmd)
- | Runmd Time 185.16 (100.0% of Total)
- | Other 0.08 ( 0.04% of Total)
- | Total time 185.24 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 175
- | Highest istack allocated: 35
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 185.16 Per Step(ms) = 0.19
- | ns/day = 933.24 seconds/ns = 92.58
- | -----------------------------------------------------
- | Job began at 08:44:22.442 on 09/22/2020
- | Setup done at 08:44:22.521 on 09/22/2020
- | Run done at 08:47:27.683 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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