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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 05:33:34
- | Executable path: sander
- | Working directory: /home/sebastian/all/3-R2
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACASN-R2.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACASN-R2.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACASN-R2.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.492
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 05:33:32
- NATOM = 37 NTYPES = 8 NBONH = 18 MBONA = 18
- NTHETH = 39 MTHETA = 24 NPHIH = 73 MPHIA = 58
- NHPARM = 0 NPARM = 0 NNB = 185 NRES = 3
- NBONA = 18 NTHETA = 24 NPHIA = 58 NUMBND = 15
- NUMANG = 33 NPTRA = 32 NATYP = 12 NPHB = 0
- IFBOX = 0 NMXRS = 15 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506078
- | Hollerith 116
- | Integer 27321
- | Max Pairs 666
- | nblistReal 444
- | nblist Int 1058837
- | Total 8203 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): 93.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 93. NUM_NOSHAKE = 0 CORRECTED RNDFP = 93.
- | TOTAL # of degrees of freedom (RNDF) = 93.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 483
- | TOTAL SIZE OF NONBOND LIST = 483
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 365.96 PRESS = 0.0
- Etot = -67.6565 EKtot = 33.8162 EPtot = -101.4727
- BOND = 1.0387 ANGLE = 4.0916 DIHED = 21.7402
- 1-4 NB = 8.1306 1-4 EEL = 201.8722 VDWAALS = -1.5753
- EELEC = -336.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.789641 1.110530 -3.404273
- | RE_POSITION Moving by 1.277402 -2.656164 0.485588
- | RE_POSITION Moving by 1.991895 -0.385794 1.080525
- | RE_POSITION Moving by -1.579556 0.979961 -0.852808
- | RE_POSITION Moving by -0.588793 -2.027377 -2.637140
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 335.61 PRESS = 0.0
- Etot = -65.1030 EKtot = 31.0115 EPtot = -96.1145
- BOND = 11.7760 ANGLE = 14.8168 DIHED = 39.0807
- 1-4 NB = 6.3696 1-4 EEL = 200.8053 VDWAALS = -4.3972
- EELEC = -364.5657 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.823277 -1.809078 -2.004030
- | RE_POSITION Moving by 0.454797 -0.846681 -0.078551
- | RE_POSITION Moving by -0.472015 0.646423 2.002821
- | RE_POSITION Moving by -0.981005 -2.876440 -0.738879
- | RE_POSITION Moving by -1.623912 -2.162413 -2.896806
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 420.03 PRESS = 0.0
- Etot = -66.5021 EKtot = 38.8126 EPtot = -105.3147
- BOND = 2.0975 ANGLE = 16.1836 DIHED = 35.5664
- 1-4 NB = 10.7860 1-4 EEL = 205.6998 VDWAALS = 0.4514
- EELEC = -376.0994 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.224158 -1.105080 -0.832309
- | RE_POSITION Moving by 0.187199 0.243491 -1.136974
- | RE_POSITION Moving by 1.642290 0.051674 -0.306088
- | RE_POSITION Moving by 0.223887 1.515059 -0.208961
- | RE_POSITION Moving by 1.009026 3.521373 -0.081272
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 239.12 PRESS = 0.0
- Etot = -73.8654 EKtot = 22.0959 EPtot = -95.9612
- BOND = 10.6201 ANGLE = 13.6965 DIHED = 35.3051
- 1-4 NB = 10.8749 1-4 EEL = 204.2874 VDWAALS = -1.4460
- EELEC = -369.2992 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.421524 2.638128 -0.890578
- | RE_POSITION Moving by 0.245881 -0.705134 0.320178
- | RE_POSITION Moving by 1.127959 2.002854 -0.762871
- | RE_POSITION Moving by 0.007068 2.096100 -2.615895
- | RE_POSITION Moving by -0.916398 -0.915395 -3.760507
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 338.06 PRESS = 0.0
- Etot = -56.8719 EKtot = 31.2383 EPtot = -88.1103
- BOND = 10.6650 ANGLE = 21.4249 DIHED = 37.7182
- 1-4 NB = 8.4709 1-4 EEL = 203.3354 VDWAALS = -5.0133
- EELEC = -364.7115 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.081531 0.507616 0.425817
- | RE_POSITION Moving by -0.909610 0.193617 -1.036252
- | RE_POSITION Moving by 0.800989 1.114621 -0.473239
- | RE_POSITION Moving by -0.654723 0.772541 1.696577
- | RE_POSITION Moving by 0.318469 1.381257 0.243114
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 317.52 PRESS = 0.0
- Etot = -70.9722 EKtot = 29.3405 EPtot = -100.3126
- BOND = 6.8406 ANGLE = 16.5740 DIHED = 35.1191
- 1-4 NB = 8.0828 1-4 EEL = 204.8151 VDWAALS = -0.0974
- EELEC = -371.6467 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.302193 -1.464157 0.599367
- | RE_POSITION Moving by 1.075448 -0.889362 0.645994
- | RE_POSITION Moving by 0.110103 -1.972864 0.855290
- | RE_POSITION Moving by 0.186442 -0.202557 0.384752
- | RE_POSITION Moving by 1.710156 1.380408 -4.413355
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 362.04 PRESS = 0.0
- Etot = -50.5703 EKtot = 33.4543 EPtot = -84.0246
- BOND = 7.0585 ANGLE = 28.6563 DIHED = 34.4841
- 1-4 NB = 12.2785 1-4 EEL = 210.0569 VDWAALS = -2.2023
- EELEC = -374.3565 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.358376 2.230281 0.556959
- | RE_POSITION Moving by 0.328425 -1.048779 2.801152
- | RE_POSITION Moving by -0.149882 -0.423349 -0.867126
- | RE_POSITION Moving by 0.861769 3.626845 0.284954
- | RE_POSITION Moving by -0.225904 -0.750153 1.194436
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 299.44 PRESS = 0.0
- Etot = -65.3246 EKtot = 27.6699 EPtot = -92.9944
- BOND = 5.4898 ANGLE = 24.0170 DIHED = 37.4342
- 1-4 NB = 10.7507 1-4 EEL = 207.8747 VDWAALS = 5.7372
- EELEC = -384.2979 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.596699 -0.706340 1.307640
- | RE_POSITION Moving by 0.497290 -1.066560 -1.379623
- | RE_POSITION Moving by -1.117743 -1.719194 0.243292
- | RE_POSITION Moving by -1.323908 0.161326 -0.169447
- | RE_POSITION Moving by 1.094972 0.860430 0.958421
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 249.72 PRESS = 0.0
- Etot = -75.3356 EKtot = 23.0756 EPtot = -98.4112
- BOND = 7.2165 ANGLE = 14.9664 DIHED = 39.0506
- 1-4 NB = 7.5087 1-4 EEL = 202.2410 VDWAALS = -3.5077
- EELEC = -365.8867 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.412431 1.195515 -0.545105
- | RE_POSITION Moving by 2.139836 -1.417640 1.770766
- | RE_POSITION Moving by 2.972769 -1.806279 -1.773091
- | RE_POSITION Moving by -0.642921 1.639235 0.972056
- | RE_POSITION Moving by -1.524932 -0.403145 1.691229
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 243.44 PRESS = 0.0
- Etot = -74.7384 EKtot = 22.4947 EPtot = -97.2331
- BOND = 8.3132 ANGLE = 16.8323 DIHED = 41.2009
- 1-4 NB = 7.5698 1-4 EEL = 196.5733 VDWAALS = -3.7253
- EELEC = -363.9973 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.044085 0.565742 -0.060107
- | RE_POSITION Moving by 1.741330 0.458250 1.343952
- | RE_POSITION Moving by -0.785079 -1.808747 -1.145026
- | RE_POSITION Moving by 0.327208 -0.137630 2.631137
- | RE_POSITION Moving by 2.073076 1.330601 0.858598
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 341.03 PRESS = 0.0
- Etot = -61.2844 EKtot = 31.5124 EPtot = -92.7968
- BOND = 9.9893 ANGLE = 21.0719 DIHED = 37.2253
- 1-4 NB = 8.8067 1-4 EEL = 195.9680 VDWAALS = -5.2231
- EELEC = -360.6349 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.686671 1.910968 0.331852
- | RE_POSITION Moving by 0.248290 -2.084924 0.535635
- | RE_POSITION Moving by -1.320533 -0.447775 0.764592
- | RE_POSITION Moving by 0.371022 0.728766 3.445122
- | RE_POSITION Moving by -0.307624 1.590944 2.869082
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 274.26 PRESS = 0.0
- Etot = -75.8781 EKtot = 25.3424 EPtot = -101.2205
- BOND = 5.9057 ANGLE = 9.7869 DIHED = 39.7186
- 1-4 NB = 8.0392 1-4 EEL = 202.9630 VDWAALS = -4.0273
- EELEC = -363.6067 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.403264 -0.934991 -0.917247
- | RE_POSITION Moving by 0.878765 -1.389680 -2.180433
- | RE_POSITION Moving by 1.027654 -0.017703 0.071366
- | RE_POSITION Moving by 0.400285 1.026622 0.385815
- | RE_POSITION Moving by 0.854265 1.605668 1.112889
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 283.54 PRESS = 0.0
- Etot = -66.9436 EKtot = 26.2006 EPtot = -93.1442
- BOND = 7.3166 ANGLE = 20.6397 DIHED = 38.9184
- 1-4 NB = 8.1774 1-4 EEL = 201.1801 VDWAALS = -1.6364
- EELEC = -367.7401 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.285335 0.866936 3.593801
- | RE_POSITION Moving by 1.135936 -0.385444 -0.629947
- | RE_POSITION Moving by 1.900438 -1.608057 -0.001320
- | RE_POSITION Moving by 1.770155 -2.884423 -2.774707
- | RE_POSITION Moving by 0.672057 1.111242 -0.689930
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 232.93 PRESS = 0.0
- Etot = -76.5324 EKtot = 21.5242 EPtot = -98.0566
- BOND = 6.6107 ANGLE = 16.0322 DIHED = 39.8695
- 1-4 NB = 12.4785 1-4 EEL = 207.7290 VDWAALS = -0.1183
- EELEC = -380.6581 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.734557 1.927344 -1.982090
- | RE_POSITION Moving by -1.299823 0.302721 -0.131296
- | RE_POSITION Moving by -2.346287 -2.503625 -2.098843
- | RE_POSITION Moving by -3.023624 -0.370478 -0.106887
- | RE_POSITION Moving by -0.831017 0.002080 0.327168
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 306.74 PRESS = 0.0
- Etot = -64.0817 EKtot = 28.3444 EPtot = -92.4261
- BOND = 8.5835 ANGLE = 19.9556 DIHED = 34.9506
- 1-4 NB = 9.2607 1-4 EEL = 208.3581 VDWAALS = 1.5219
- EELEC = -375.0566 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.786221 -0.313212 0.700404
- | RE_POSITION Moving by -2.494278 -0.925194 -0.337292
- | RE_POSITION Moving by -0.604329 -4.342912 -0.520840
- | RE_POSITION Moving by 0.072095 -1.936776 -2.225070
- | RE_POSITION Moving by 0.231200 0.468522 0.181625
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 250.29 PRESS = 0.0
- Etot = -77.9667 EKtot = 23.1281 EPtot = -101.0948
- BOND = 7.7328 ANGLE = 16.6507 DIHED = 33.5760
- 1-4 NB = 7.8140 1-4 EEL = 196.9901 VDWAALS = -4.3447
- EELEC = -359.5136 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.219328 1.254218 -0.035105
- | RE_POSITION Moving by 0.785028 -2.392089 1.253391
- | RE_POSITION Moving by -0.294900 -0.313631 2.932530
- | RE_POSITION Moving by 0.137440 0.663393 0.459360
- | RE_POSITION Moving by 0.172421 2.648806 -0.727565
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 286.81 PRESS = 0.0
- Etot = -70.0823 EKtot = 26.5023 EPtot = -96.5846
- BOND = 8.1177 ANGLE = 16.1725 DIHED = 37.0027
- 1-4 NB = 7.8472 1-4 EEL = 203.2627 VDWAALS = -3.1698
- EELEC = -365.8177 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.279873 1.094638 -0.109330
- | RE_POSITION Moving by -0.339037 -0.122647 -1.218175
- | RE_POSITION Moving by 1.022181 -0.520710 -0.855576
- | RE_POSITION Moving by 1.243373 0.648521 -1.335654
- | RE_POSITION Moving by -1.612634 0.718802 -1.958705
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 207.10 PRESS = 0.0
- Etot = -81.5591 EKtot = 19.1370 EPtot = -100.6961
- BOND = 5.8338 ANGLE = 11.7025 DIHED = 40.7974
- 1-4 NB = 9.2369 1-4 EEL = 201.3428 VDWAALS = 1.2038
- EELEC = -370.8132 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.580104 -0.353220 -2.433679
- | RE_POSITION Moving by -0.118210 0.627618 -0.514870
- | RE_POSITION Moving by 1.138393 0.688487 0.951190
- | RE_POSITION Moving by -1.362584 0.863875 -0.414721
- | RE_POSITION Moving by 3.676339 -3.082931 0.921195
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 339.57 PRESS = 0.0
- Etot = -63.9406 EKtot = 31.3777 EPtot = -95.3183
- BOND = 8.2731 ANGLE = 17.9094 DIHED = 40.4227
- 1-4 NB = 9.0094 1-4 EEL = 199.0306 VDWAALS = -2.3095
- EELEC = -367.6539 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.009009 -0.713672 -2.586245
- | RE_POSITION Moving by -0.750011 1.782065 0.752342
- | RE_POSITION Moving by -1.472345 1.163512 0.383092
- | RE_POSITION Moving by 0.931752 -0.474899 -0.328287
- | RE_POSITION Moving by 0.171129 2.459543 -1.625603
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 321.11 PRESS = 0.0
- Etot = -66.7964 EKtot = 29.6722 EPtot = -96.4686
- BOND = 7.5694 ANGLE = 19.9268 DIHED = 33.5801
- 1-4 NB = 8.4591 1-4 EEL = 198.1690 VDWAALS = -0.5562
- EELEC = -363.6168 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.034807 1.088019 0.957992
- | RE_POSITION Moving by 1.132671 3.417269 -0.646102
- | RE_POSITION Moving by -1.795518 -0.883159 0.238887
- | RE_POSITION Moving by 0.804918 1.163909 0.155757
- | RE_POSITION Moving by -0.005290 -1.432327 -0.298860
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 380.01 PRESS = 0.0
- Etot = -61.5671 EKtot = 35.1149 EPtot = -96.6820
- BOND = 5.4219 ANGLE = 17.6141 DIHED = 35.0577
- 1-4 NB = 7.9962 1-4 EEL = 201.3749 VDWAALS = 0.1624
- EELEC = -364.3093 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.385939 -1.342164 3.068628
- | RE_POSITION Moving by -1.666304 -0.276622 -1.170951
- | RE_POSITION Moving by -2.854692 0.483112 -0.904960
- | RE_POSITION Moving by -5.353695 -2.076227 -1.857634
- | RE_POSITION Moving by -0.061176 -0.848765 0.395405
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 328.96 PRESS = 0.0
- Etot = -62.4888 EKtot = 30.3972 EPtot = -92.8860
- BOND = 6.2505 ANGLE = 17.3065 DIHED = 38.1113
- 1-4 NB = 8.4307 1-4 EEL = 203.7171 VDWAALS = 2.2059
- EELEC = -368.9080 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.707460 -2.912869 -2.231547
- | RE_POSITION Moving by 1.133053 1.043385 -0.905006
- | RE_POSITION Moving by -1.356282 -0.422250 -1.447155
- | RE_POSITION Moving by 0.591536 1.729870 0.083051
- | RE_POSITION Moving by 2.062077 -0.278282 1.104733
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 297.66 PRESS = 0.0
- Etot = -69.6690 EKtot = 27.5049 EPtot = -97.1739
- BOND = 9.5042 ANGLE = 13.9603 DIHED = 35.3072
- 1-4 NB = 12.2921 1-4 EEL = 202.7265 VDWAALS = -1.4742
- EELEC = -369.4899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.294363 -0.714255 -0.900092
- | RE_POSITION Moving by -0.518645 1.455621 -1.506641
- | RE_POSITION Moving by -0.684170 0.256249 0.268523
- | RE_POSITION Moving by 0.065856 0.222493 -0.759605
- | RE_POSITION Moving by 0.206926 0.539168 -1.174429
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 269.40 PRESS = 0.0
- Etot = -69.2713 EKtot = 24.8934 EPtot = -94.1647
- BOND = 7.1021 ANGLE = 17.4690 DIHED = 37.7117
- 1-4 NB = 6.6001 1-4 EEL = 196.8943 VDWAALS = -4.4886
- EELEC = -355.4534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.833126 -2.522523 -1.111101
- | RE_POSITION Moving by 0.333536 1.606091 1.231690
- | RE_POSITION Moving by -0.396799 -1.862796 -1.182367
- | RE_POSITION Moving by 0.834081 0.549426 0.036228
- | RE_POSITION Moving by -1.256383 -0.464436 -0.926675
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 293.40 PRESS = 0.0
- Etot = -70.8773 EKtot = 27.1110 EPtot = -97.9883
- BOND = 5.6031 ANGLE = 19.2769 DIHED = 42.1841
- 1-4 NB = 7.3183 1-4 EEL = 204.9229 VDWAALS = -2.7113
- EELEC = -374.5823 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.918240 0.584796 0.894638
- | RE_POSITION Moving by 3.750124 0.013801 -1.067543
- | RE_POSITION Moving by 0.925714 -0.162307 -2.714872
- | RE_POSITION Moving by -1.671016 0.908004 -0.727107
- | RE_POSITION Moving by 0.300232 1.592228 -0.529006
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 214.60 PRESS = 0.0
- Etot = -71.6115 EKtot = 19.8304 EPtot = -91.4418
- BOND = 9.7007 ANGLE = 17.8197 DIHED = 36.6854
- 1-4 NB = 7.7526 1-4 EEL = 206.5122 VDWAALS = -4.3279
- EELEC = -365.5845 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.323149 2.077914 -0.735874
- | RE_POSITION Moving by 1.215618 -2.074297 -1.505016
- | RE_POSITION Moving by -0.719376 -1.376108 0.109699
- | RE_POSITION Moving by -2.086991 -0.120741 0.632898
- | RE_POSITION Moving by 0.327803 -1.657639 -0.148505
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 368.46 PRESS = 0.0
- Etot = -64.4728 EKtot = 34.0477 EPtot = -98.5205
- BOND = 3.9307 ANGLE = 16.5353 DIHED = 37.7173
- 1-4 NB = 7.8526 1-4 EEL = 202.1985 VDWAALS = -1.9615
- EELEC = -364.7936 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.764212 2.050052 0.681554
- | RE_POSITION Moving by -0.568857 0.010801 3.839194
- | RE_POSITION Moving by -1.889860 1.130999 0.972436
- | RE_POSITION Moving by 2.706944 1.374545 1.346453
- | RE_POSITION Moving by -1.243860 -0.256183 0.303830
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 314.50 PRESS = 0.0
- Etot = -68.6542 EKtot = 29.0610 EPtot = -97.7152
- BOND = 6.5325 ANGLE = 17.5956 DIHED = 37.2531
- 1-4 NB = 7.2586 1-4 EEL = 191.7951 VDWAALS = -0.9394
- EELEC = -357.2108 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.081411 0.260832 0.894116
- | RE_POSITION Moving by 1.063646 -1.011661 -0.579894
- | RE_POSITION Moving by -1.072429 0.256904 -0.335081
- | RE_POSITION Moving by -1.813754 -0.430784 -0.009579
- | RE_POSITION Moving by -0.793634 1.062687 0.363047
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 266.79 PRESS = 0.0
- Etot = -69.4692 EKtot = 24.6527 EPtot = -94.1219
- BOND = 9.7274 ANGLE = 16.2985 DIHED = 36.2753
- 1-4 NB = 8.3442 1-4 EEL = 200.3194 VDWAALS = -2.9061
- EELEC = -362.1808 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.203315 0.518603 0.246364
- | RE_POSITION Moving by -0.528009 1.201035 2.300254
- | RE_POSITION Moving by 0.892788 0.437374 1.616257
- | RE_POSITION Moving by -1.784364 -0.505690 -1.231197
- | RE_POSITION Moving by -1.657947 1.387649 -1.002441
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 313.26 PRESS = 0.0
- Etot = -69.0088 EKtot = 28.9467 EPtot = -97.9555
- BOND = 5.5752 ANGLE = 16.1630 DIHED = 39.9940
- 1-4 NB = 6.9268 1-4 EEL = 201.0927 VDWAALS = 0.6180
- EELEC = -368.3252 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.574171 -1.117653 0.558311
- | RE_POSITION Moving by 3.086506 -0.797141 -0.457220
- | RE_POSITION Moving by 0.738876 -0.235062 -0.579197
- | RE_POSITION Moving by 1.252036 -1.087196 -2.208444
- | RE_POSITION Moving by -0.741737 0.831916 -0.157077
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 308.04 PRESS = 0.0
- Etot = -66.3386 EKtot = 28.4644 EPtot = -94.8029
- BOND = 3.4744 ANGLE = 22.8304 DIHED = 38.4045
- 1-4 NB = 7.5559 1-4 EEL = 202.3264 VDWAALS = -1.2617
- EELEC = -368.1327 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.630663 0.623049 -0.476490
- | RE_POSITION Moving by -0.337095 0.319195 1.459402
- | RE_POSITION Moving by -1.984094 -0.408551 1.220023
- | RE_POSITION Moving by 0.572921 1.934026 -0.016047
- | RE_POSITION Moving by 1.244243 2.484720 -3.110695
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 276.65 PRESS = 0.0
- Etot = -69.4515 EKtot = 25.5635 EPtot = -95.0150
- BOND = 9.4676 ANGLE = 16.6996 DIHED = 37.5665
- 1-4 NB = 7.8687 1-4 EEL = 200.7661 VDWAALS = -1.6984
- EELEC = -365.6852 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.510804 0.902209 -4.776611
- | RE_POSITION Moving by 0.710859 -1.462979 0.039825
- | RE_POSITION Moving by -1.627922 -1.542991 0.144905
- | RE_POSITION Moving by 0.362468 -1.502557 0.687403
- | RE_POSITION Moving by 1.656967 -2.263779 -0.993188
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 322.53 PRESS = 0.0
- Etot = -72.0034 EKtot = 29.8032 EPtot = -101.8067
- BOND = 3.7185 ANGLE = 16.2437 DIHED = 36.1700
- 1-4 NB = 8.1456 1-4 EEL = 201.6693 VDWAALS = -2.3818
- EELEC = -365.3720 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.230553 -0.567181 -0.758392
- | RE_POSITION Moving by -2.320155 0.556556 1.805054
- | RE_POSITION Moving by -1.987446 0.272158 2.383276
- | RE_POSITION Moving by -2.359930 -0.977723 1.010208
- | RE_POSITION Moving by -3.296210 0.653294 0.797454
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 382.50 PRESS = 0.0
- Etot = -61.6434 EKtot = 35.3449 EPtot = -96.9883
- BOND = 6.4873 ANGLE = 19.0056 DIHED = 38.6302
- 1-4 NB = 8.7883 1-4 EEL = 201.6578 VDWAALS = -4.3418
- EELEC = -367.2157 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.381875 -1.991296 0.647125
- | RE_POSITION Moving by -0.316569 0.063095 -0.848542
- | RE_POSITION Moving by 2.461449 -3.905737 0.128019
- | RE_POSITION Moving by 1.891018 1.389823 -0.101085
- | RE_POSITION Moving by -0.980613 0.376416 0.267779
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 403.85 PRESS = 0.0
- Etot = -62.3319 EKtot = 37.3173 EPtot = -99.6492
- BOND = 7.3707 ANGLE = 18.6823 DIHED = 38.8917
- 1-4 NB = 9.4647 1-4 EEL = 200.0863 VDWAALS = -0.1962
- EELEC = -373.9486 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.998719 -3.561104 -2.362141
- | RE_POSITION Moving by 1.416043 -0.971895 0.845012
- | RE_POSITION Moving by 0.810884 -0.833220 0.517397
- | RE_POSITION Moving by 0.864302 2.124215 0.793268
- | RE_POSITION Moving by 1.557083 0.581831 -0.274325
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 309.75 PRESS = 0.0
- Etot = -61.5552 EKtot = 28.6222 EPtot = -90.1774
- BOND = 11.3322 ANGLE = 16.1574 DIHED = 35.5942
- 1-4 NB = 11.6421 1-4 EEL = 201.5321 VDWAALS = -3.4761
- EELEC = -362.9593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.786046 0.767274 -1.129669
- | RE_POSITION Moving by 2.017182 -2.493847 -0.382119
- | RE_POSITION Moving by -0.015012 -0.602967 0.451783
- | RE_POSITION Moving by 1.436069 0.647959 0.597747
- | RE_POSITION Moving by 0.382894 -0.977392 2.676585
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 284.14 PRESS = 0.0
- Etot = -71.3159 EKtot = 26.2558 EPtot = -97.5717
- BOND = 7.5308 ANGLE = 15.3165 DIHED = 36.5019
- 1-4 NB = 10.9832 1-4 EEL = 205.6919 VDWAALS = -1.6632
- EELEC = -371.9328 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.224847 1.677870 -0.663886
- | RE_POSITION Moving by -1.057298 2.664032 1.469806
- | RE_POSITION Moving by -1.294767 2.302815 -0.419249
- | RE_POSITION Moving by -2.190276 -0.305658 -2.163629
- | RE_POSITION Moving by 0.275321 -0.795407 -2.780514
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 262.76 PRESS = 0.0
- Etot = -69.0512 EKtot = 24.2802 EPtot = -93.3314
- BOND = 10.5327 ANGLE = 17.6947 DIHED = 39.1347
- 1-4 NB = 7.3768 1-4 EEL = 190.9246 VDWAALS = -5.8820
- EELEC = -353.1128 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.093761 -1.964326 0.091010
- | RE_POSITION Moving by 0.064280 -0.422981 -0.458491
- | RE_POSITION Moving by 1.852813 -2.831176 2.807700
- | RE_POSITION Moving by -0.620826 0.748700 -2.012350
- | RE_POSITION Moving by 0.154261 0.030858 1.211995
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 270.59 PRESS = 0.0
- Etot = -75.7195 EKtot = 25.0037 EPtot = -100.7232
- BOND = 7.2186 ANGLE = 16.0928 DIHED = 36.1546
- 1-4 NB = 7.5895 1-4 EEL = 197.4820 VDWAALS = -3.3185
- EELEC = -361.9423 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.983698 -2.177489 1.266783
- | RE_POSITION Moving by 0.061562 -0.941314 -1.512605
- | RE_POSITION Moving by -1.049149 0.271185 0.601077
- | RE_POSITION Moving by -1.011501 -2.049288 0.348043
- | RE_POSITION Moving by -1.682199 -1.060258 0.823797
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 332.60 PRESS = 0.0
- Etot = -61.7505 EKtot = 30.7335 EPtot = -92.4840
- BOND = 9.7233 ANGLE = 18.4835 DIHED = 38.4978
- 1-4 NB = 8.4384 1-4 EEL = 194.7940 VDWAALS = -3.8047
- EELEC = -358.6163 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.164818 -1.853020 -0.175355
- | RE_POSITION Moving by -1.129142 1.092008 0.747419
- | RE_POSITION Moving by -2.660112 0.253101 1.567987
- | RE_POSITION Moving by 0.216486 0.892419 -0.201970
- | RE_POSITION Moving by -1.025108 -0.874173 -1.381120
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 341.19 PRESS = 0.0
- Etot = -67.7165 EKtot = 31.5275 EPtot = -99.2439
- BOND = 10.3048 ANGLE = 15.4888 DIHED = 36.4633
- 1-4 NB = 9.9756 1-4 EEL = 199.5856 VDWAALS = -0.4522
- EELEC = -370.6098 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.680942 -2.842173 1.021117
- | RE_POSITION Moving by 1.209209 -1.295520 0.383199
- | RE_POSITION Moving by -0.659785 0.149281 2.042702
- | RE_POSITION Moving by 0.066055 0.116060 1.663868
- | RE_POSITION Moving by 0.106291 -2.210533 -1.050498
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 307.55 PRESS = 0.0
- Etot = -64.7381 EKtot = 28.4193 EPtot = -93.1574
- BOND = 6.8158 ANGLE = 23.4853 DIHED = 38.2158
- 1-4 NB = 7.0621 1-4 EEL = 200.7596 VDWAALS = -3.1689
- EELEC = -366.3270 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.181242 -4.375759 1.979148
- | RE_POSITION Moving by 1.403807 -2.135260 0.684707
- | RE_POSITION Moving by 0.422168 0.933695 0.656296
- | RE_POSITION Moving by -1.139565 0.857548 -0.409013
- | RE_POSITION Moving by 1.445622 -0.626005 -1.615357
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 336.56 PRESS = 0.0
- Etot = -63.1431 EKtot = 31.0999 EPtot = -94.2430
- BOND = 6.6338 ANGLE = 20.1096 DIHED = 37.8333
- 1-4 NB = 8.5282 1-4 EEL = 201.1892 VDWAALS = -3.4457
- EELEC = -365.0915 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.298574 0.709556 0.289517
- | RE_POSITION Moving by 0.044525 -1.490043 0.764849
- | RE_POSITION Moving by 0.418402 0.341687 1.308599
- | RE_POSITION Moving by 0.002308 -0.508469 -0.002528
- | RE_POSITION Moving by 2.917353 0.705407 -1.866104
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 245.70 PRESS = 0.0
- Etot = -75.8688 EKtot = 22.7034 EPtot = -98.5722
- BOND = 6.4581 ANGLE = 16.2796 DIHED = 40.1938
- 1-4 NB = 8.9478 1-4 EEL = 201.1904 VDWAALS = -3.4813
- EELEC = -368.1605 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.601112 -1.935040 -0.141613
- | RE_POSITION Moving by -2.772323 -1.789414 -0.673921
- | RE_POSITION Moving by -3.515257 1.161581 0.480097
- | RE_POSITION Moving by 2.191561 1.932180 -0.770348
- | RE_POSITION Moving by 2.318585 1.086064 -0.627483
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 262.12 PRESS = 0.0
- Etot = -74.4547 EKtot = 24.2207 EPtot = -98.6755
- BOND = 3.2886 ANGLE = 21.0135 DIHED = 37.4563
- 1-4 NB = 10.7084 1-4 EEL = 210.1862 VDWAALS = -4.2045
- EELEC = -377.1239 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.051929 -0.237832 1.708282
- | RE_POSITION Moving by 1.796061 -1.648060 0.846334
- | RE_POSITION Moving by 3.177341 -0.430059 -0.728414
- | RE_POSITION Moving by -0.405403 0.871063 0.582966
- | RE_POSITION Moving by -1.670627 0.719062 1.376374
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 321.04 PRESS = 0.0
- Etot = -73.2417 EKtot = 29.6655 EPtot = -102.9072
- BOND = 5.4305 ANGLE = 14.9815 DIHED = 40.5247
- 1-4 NB = 10.6271 1-4 EEL = 207.4548 VDWAALS = -0.5546
- EELEC = -381.3711 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.676527 2.137272 0.843671
- | RE_POSITION Moving by 2.391095 -0.262209 0.141170
- | RE_POSITION Moving by 0.243984 -1.737875 -1.900121
- | RE_POSITION Moving by -0.351620 -0.944442 -1.188259
- | RE_POSITION Moving by 1.315258 0.989260 -0.183790
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 340.45 PRESS = 0.0
- Etot = -62.3557 EKtot = 31.4595 EPtot = -93.8152
- BOND = 11.6325 ANGLE = 18.4306 DIHED = 36.8201
- 1-4 NB = 8.5806 1-4 EEL = 199.7376 VDWAALS = -0.3285
- EELEC = -368.6882 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.371526 1.961357 -1.393357
- | RE_POSITION Moving by 0.750931 0.485295 -2.157406
- | RE_POSITION Moving by 1.688740 -0.150966 -0.678211
- | RE_POSITION Moving by -0.970415 2.026596 0.676656
- | RE_POSITION Moving by -2.197799 -0.166068 -0.279508
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 286.37 PRESS = 0.0
- Etot = -78.2620 EKtot = 26.4620 EPtot = -104.7240
- BOND = 3.5033 ANGLE = 16.6245 DIHED = 35.7019
- 1-4 NB = 8.6048 1-4 EEL = 203.0065 VDWAALS = 0.9306
- EELEC = -373.0957 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.495207 0.126129 -1.952632
- | RE_POSITION Moving by 1.338696 1.309048 -1.561036
- | RE_POSITION Moving by 0.868932 -0.793850 1.479899
- | RE_POSITION Moving by 0.737159 -0.241200 -0.405170
- | RE_POSITION Moving by 1.598963 1.388670 1.761901
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 376.88 PRESS = 0.0
- Etot = -69.9369 EKtot = 34.8257 EPtot = -104.7626
- BOND = 4.2670 ANGLE = 14.6588 DIHED = 36.7043
- 1-4 NB = 9.2843 1-4 EEL = 205.1848 VDWAALS = -1.6569
- EELEC = -373.2050 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.033300 0.142512 -0.533300
- | RE_POSITION Moving by 2.898618 -1.153948 -1.314356
- | RE_POSITION Moving by 1.576477 -0.875458 0.021827
- | RE_POSITION Moving by -2.019137 -2.046222 1.210297
- | RE_POSITION Moving by 1.865815 0.315515 1.085827
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 265.08 PRESS = 0.0
- Etot = -73.6106 EKtot = 24.4945 EPtot = -98.1051
- BOND = 9.0868 ANGLE = 16.8787 DIHED = 35.0108
- 1-4 NB = 8.4524 1-4 EEL = 205.0893 VDWAALS = -2.1229
- EELEC = -370.5001 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.520284 -0.454685 -3.146998
- | RE_POSITION Moving by -0.301312 1.404974 -2.515730
- | RE_POSITION Moving by -0.081174 -0.030121 -0.104438
- | RE_POSITION Moving by 2.067573 0.151626 -1.500438
- | RE_POSITION Moving by -1.019218 -3.255262 1.386696
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 287.05 PRESS = 0.0
- Etot = -66.0134 EKtot = 26.5251 EPtot = -92.5385
- BOND = 7.2032 ANGLE = 23.3080 DIHED = 36.3648
- 1-4 NB = 10.7337 1-4 EEL = 206.0527 VDWAALS = -1.8913
- EELEC = -374.3096 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.641614 -2.202783 0.276729
- | RE_POSITION Moving by -0.425285 -0.391601 0.066295
- | RE_POSITION Moving by -0.701200 -0.326859 0.034743
- | RE_POSITION Moving by 0.782822 1.138152 -0.990425
- | RE_POSITION Moving by -0.692656 1.136436 -0.961946
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 312.60 PRESS = 0.0
- Etot = -66.8870 EKtot = 28.8852 EPtot = -95.7723
- BOND = 7.1698 ANGLE = 17.6023 DIHED = 37.7367
- 1-4 NB = 8.5885 1-4 EEL = 203.6827 VDWAALS = -2.6453
- EELEC = -367.9069 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.296391 -0.625210 -1.153937
- | RE_POSITION Moving by 2.510308 -2.048772 0.927920
- | RE_POSITION Moving by 1.155038 0.029112 -1.307666
- | RE_POSITION Moving by 1.885363 2.195538 2.092457
- | RE_POSITION Moving by -0.734318 1.324436 3.318496
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 302.82 PRESS = 0.0
- Etot = -66.6818 EKtot = 27.9817 EPtot = -94.6635
- BOND = 7.3651 ANGLE = 13.7620 DIHED = 40.4200
- 1-4 NB = 7.4590 1-4 EEL = 200.3333 VDWAALS = -4.0033
- EELEC = -359.9997 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.199077 -3.939152 0.497198
- | RE_POSITION Moving by -0.520815 -4.031906 0.834184
- | RE_POSITION Moving by -4.192886 -3.631532 0.770326
- | RE_POSITION Moving by 0.648779 -0.015958 -1.002327
- | RE_POSITION Moving by -2.743040 -0.095441 0.065697
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 325.11 PRESS = 0.0
- Etot = -67.5482 EKtot = 30.0414 EPtot = -97.5896
- BOND = 6.6912 ANGLE = 13.7798 DIHED = 35.5194
- 1-4 NB = 10.3111 1-4 EEL = 209.9856 VDWAALS = -4.0485
- EELEC = -369.8283 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.265153 -0.488618 -0.709720
- | RE_POSITION Moving by 0.167709 0.370857 -2.585218
- | RE_POSITION Moving by 2.819059 -1.418614 -1.437020
- | RE_POSITION Moving by 2.024755 1.217515 -1.547882
- | RE_POSITION Moving by -0.367176 -0.552012 -0.023572
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 361.55 PRESS = 0.0
- Etot = -66.5375 EKtot = 33.4091 EPtot = -99.9466
- BOND = 9.5311 ANGLE = 12.5093 DIHED = 36.8848
- 1-4 NB = 9.8832 1-4 EEL = 200.9714 VDWAALS = 1.8806
- EELEC = -371.6071 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.205450 -0.699029 1.841527
- | RE_POSITION Moving by 0.743455 -1.476076 -0.416779
- | RE_POSITION Moving by 1.333945 -1.227266 0.958598
- | RE_POSITION Moving by 1.080985 -1.661625 1.527260
- | RE_POSITION Moving by -0.881628 1.127285 2.231206
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 366.42 PRESS = 0.0
- Etot = -69.6963 EKtot = 33.8591 EPtot = -103.5554
- BOND = 7.9771 ANGLE = 13.9496 DIHED = 34.5728
- 1-4 NB = 7.6955 1-4 EEL = 201.4044 VDWAALS = -2.2470
- EELEC = -366.9079 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.849818 0.263002 1.356260
- | RE_POSITION Moving by -1.503432 -0.146210 -1.303907
- | RE_POSITION Moving by 0.024093 0.856080 1.113148
- | RE_POSITION Moving by 2.638694 0.134073 2.985820
- | RE_POSITION Moving by 0.562838 -2.316982 0.008461
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 291.33 PRESS = 0.0
- Etot = -69.5760 EKtot = 26.9202 EPtot = -96.4962
- BOND = 6.4430 ANGLE = 20.4358 DIHED = 36.6926
- 1-4 NB = 8.0584 1-4 EEL = 203.9750 VDWAALS = -3.9342
- EELEC = -368.1669 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.016358 -3.660567 0.294558
- | RE_POSITION Moving by 0.190089 -2.615309 -0.979449
- | RE_POSITION Moving by 0.139743 1.805533 -3.121565
- | RE_POSITION Moving by 0.240691 0.175046 -3.016487
- | RE_POSITION Moving by 3.171424 -1.587690 -0.592423
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 262.41 PRESS = 0.0
- Etot = -66.6488 EKtot = 24.2477 EPtot = -90.8966
- BOND = 9.0878 ANGLE = 21.3652 DIHED = 41.5085
- 1-4 NB = 6.8562 1-4 EEL = 201.5201 VDWAALS = -2.5771
- EELEC = -368.6572 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.327498 -1.031662 0.555482
- | RE_POSITION Moving by -0.703354 -0.032980 0.636548
- | RE_POSITION Moving by -2.630393 1.274646 0.952639
- | RE_POSITION Moving by 0.664628 1.368198 0.248069
- | RE_POSITION Moving by 1.614891 0.999931 -0.265166
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 363.19 PRESS = 0.0
- Etot = -55.4511 EKtot = 33.5603 EPtot = -89.0114
- BOND = 7.2752 ANGLE = 30.2671 DIHED = 37.5708
- 1-4 NB = 6.7796 1-4 EEL = 196.4955 VDWAALS = 1.0394
- EELEC = -368.4389 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.091284 -0.733416 2.145082
- | RE_POSITION Moving by 0.347370 0.847447 -0.742012
- | RE_POSITION Moving by -0.331163 0.418385 0.716922
- | RE_POSITION Moving by -0.573176 0.836642 0.410199
- | RE_POSITION Moving by 1.427207 -1.219058 0.598839
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 278.81 PRESS = 0.0
- Etot = -69.6612 EKtot = 25.7632 EPtot = -95.4244
- BOND = 2.5678 ANGLE = 25.5205 DIHED = 37.2540
- 1-4 NB = 8.2652 1-4 EEL = 205.1898 VDWAALS = -1.4806
- EELEC = -372.7411 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.003143 -0.412065 1.485953
- | RE_POSITION Moving by -0.464732 0.194536 -3.764859
- | RE_POSITION Moving by -3.607284 0.615656 -0.241274
- | RE_POSITION Moving by -0.156060 0.137434 0.424018
- | RE_POSITION Moving by -0.524420 0.411325 1.518897
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 300.27 PRESS = 0.0
- Etot = -74.2449 EKtot = 27.7466 EPtot = -101.9915
- BOND = 4.6659 ANGLE = 13.4078 DIHED = 38.5531
- 1-4 NB = 9.6021 1-4 EEL = 204.5794 VDWAALS = -2.0253
- EELEC = -370.7746 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.245659 -0.725931 -0.172712
- | RE_POSITION Moving by 1.112986 -0.432522 -0.571102
- | RE_POSITION Moving by -0.343889 -1.245930 0.541553
- | RE_POSITION Moving by 0.295247 -1.065944 0.209461
- | RE_POSITION Moving by -0.598551 -0.226114 0.621066
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 274.25 PRESS = 0.0
- Etot = -72.8278 EKtot = 25.3417 EPtot = -98.1695
- BOND = 7.0428 ANGLE = 17.8885 DIHED = 38.6037
- 1-4 NB = 8.6176 1-4 EEL = 206.8131 VDWAALS = -1.3375
- EELEC = -375.7977 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.507751 0.140999 0.380029
- | RE_POSITION Moving by 0.897409 0.033524 1.124313
- | RE_POSITION Moving by -2.115365 1.690898 0.458114
- | RE_POSITION Moving by -1.235414 -1.111565 -0.084304
- | RE_POSITION Moving by -1.121938 -0.359038 3.294301
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 268.24 PRESS = 0.0
- Etot = -73.8773 EKtot = 24.7866 EPtot = -98.6639
- BOND = 12.1124 ANGLE = 13.8656 DIHED = 36.2869
- 1-4 NB = 8.3455 1-4 EEL = 201.2390 VDWAALS = -2.8061
- EELEC = -367.7072 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.822169 -1.897192 1.341487
- | RE_POSITION Moving by -0.388573 1.313480 -1.064047
- | RE_POSITION Moving by -1.745697 1.140495 -1.786344
- | RE_POSITION Moving by 1.673265 -2.142856 0.163693
- | RE_POSITION Moving by 1.764903 -1.106657 0.039212
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 328.31 PRESS = 0.0
- Etot = -69.2264 EKtot = 30.3376 EPtot = -99.5641
- BOND = 7.7466 ANGLE = 12.6798 DIHED = 36.9735
- 1-4 NB = 7.7349 1-4 EEL = 204.4104 VDWAALS = -2.4961
- EELEC = -366.6132 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.492569 1.521162 -1.423568
- | RE_POSITION Moving by 3.893566 0.192428 1.147475
- | RE_POSITION Moving by 1.278450 -0.786436 -2.147264
- | RE_POSITION Moving by -1.677398 -2.933918 -0.432773
- | RE_POSITION Moving by -1.855907 0.027187 1.129893
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 284.20 PRESS = 0.0
- Etot = -72.1260 EKtot = 26.2614 EPtot = -98.3874
- BOND = 3.8092 ANGLE = 19.2098 DIHED = 36.4592
- 1-4 NB = 9.6841 1-4 EEL = 207.4740 VDWAALS = -3.9927
- EELEC = -371.0308 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.084336 1.066244 -0.818422
- | RE_POSITION Moving by 1.902105 0.526629 -0.324027
- | RE_POSITION Moving by -0.744737 2.774392 -1.196918
- | RE_POSITION Moving by -2.078608 -0.518741 -0.740520
- | RE_POSITION Moving by -2.461066 -0.040603 2.699829
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 325.88 PRESS = 0.0
- Etot = -55.3124 EKtot = 30.1130 EPtot = -85.4254
- BOND = 3.4820 ANGLE = 24.9573 DIHED = 37.3181
- 1-4 NB = 9.2017 1-4 EEL = 199.4688 VDWAALS = -2.3501
- EELEC = -357.5032 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.921713 -1.371623 -1.276199
- | RE_POSITION Moving by 1.278326 0.265662 -0.981043
- | RE_POSITION Moving by 0.056473 0.945689 0.858916
- | RE_POSITION Moving by 0.358254 -0.310876 0.864012
- | RE_POSITION Moving by 0.111146 -1.632693 -0.288724
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 305.85 PRESS = 0.0
- Etot = -65.8183 EKtot = 28.2617 EPtot = -94.0800
- BOND = 11.6589 ANGLE = 12.2882 DIHED = 33.6292
- 1-4 NB = 7.9170 1-4 EEL = 202.5703 VDWAALS = -2.4158
- EELEC = -359.7279 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.209912 0.889117 -0.454235
- | RE_POSITION Moving by 0.344603 1.131936 0.594983
- | RE_POSITION Moving by 2.135600 0.639313 0.996150
- | RE_POSITION Moving by 0.115496 0.477620 -0.880550
- | RE_POSITION Moving by -1.866309 0.111398 1.291124
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 309.31 PRESS = 0.0
- Etot = -62.4803 EKtot = 28.5818 EPtot = -91.0622
- BOND = 8.3589 ANGLE = 20.4277 DIHED = 38.0558
- 1-4 NB = 9.5322 1-4 EEL = 202.9251 VDWAALS = -2.9543
- EELEC = -367.4076 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.008901 -1.317463 0.714102
- | RE_POSITION Moving by 0.050676 -0.912844 1.348220
- | RE_POSITION Moving by -2.780822 -0.071203 -0.227775
- | RE_POSITION Moving by -2.217745 2.109882 -0.145812
- | RE_POSITION Moving by -0.757392 1.141417 -1.107018
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 340.22 PRESS = 0.0
- Etot = -63.4637 EKtot = 31.4374 EPtot = -94.9011
- BOND = 3.7690 ANGLE = 17.8977 DIHED = 38.9582
- 1-4 NB = 8.6964 1-4 EEL = 200.2038 VDWAALS = -1.4242
- EELEC = -363.0021 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.682039 2.923466 0.237605
- | RE_POSITION Moving by -4.646958 -0.817304 0.131948
- | RE_POSITION Moving by 0.144211 0.595508 -1.831755
- | RE_POSITION Moving by 0.973209 2.026838 -3.766262
- | RE_POSITION Moving by -0.596876 0.675059 -3.295016
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 420.16 PRESS = 0.0
- Etot = -51.1340 EKtot = 38.8249 EPtot = -89.9589
- BOND = 3.3078 ANGLE = 19.1817 DIHED = 45.9108
- 1-4 NB = 8.0039 1-4 EEL = 197.7851 VDWAALS = 0.5258
- EELEC = -364.6740 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.952893 -2.070070 0.007117
- | RE_POSITION Moving by -2.423000 2.334575 -0.372021
- | RE_POSITION Moving by -1.595444 0.896813 -1.402182
- | RE_POSITION Moving by 1.100826 -1.036462 -1.467101
- | RE_POSITION Moving by -0.870891 2.838662 -1.784227
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 307.08 PRESS = 0.0
- Etot = -64.9146 EKtot = 28.3751 EPtot = -93.2898
- BOND = 8.3023 ANGLE = 14.2309 DIHED = 36.9709
- 1-4 NB = 9.8406 1-4 EEL = 207.1083 VDWAALS = -2.4431
- EELEC = -367.2996 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.121964 0.336218 -1.232759
- | RE_POSITION Moving by -2.191349 -2.176337 1.208741
- | RE_POSITION Moving by -1.186470 -0.343685 -0.146457
- | RE_POSITION Moving by 0.194852 1.366311 -1.295434
- | RE_POSITION Moving by -0.902090 -1.075939 0.120795
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 363.12 PRESS = 0.0
- Etot = -65.0988 EKtot = 33.5538 EPtot = -98.6525
- BOND = 5.0504 ANGLE = 22.4838 DIHED = 36.7689
- 1-4 NB = 9.3787 1-4 EEL = 202.4534 VDWAALS = -2.9535
- EELEC = -371.8341 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.678224 -1.083142 0.847576
- | RE_POSITION Moving by -2.732814 -0.703145 1.344434
- | RE_POSITION Moving by -0.976573 -0.405532 -0.053907
- | RE_POSITION Moving by -1.244934 -3.087499 0.151849
- | RE_POSITION Moving by -0.723228 0.595882 1.161383
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 255.12 PRESS = 0.0
- Etot = -69.2506 EKtot = 23.5746 EPtot = -92.8251
- BOND = 6.0010 ANGLE = 21.3681 DIHED = 38.7288
- 1-4 NB = 7.5173 1-4 EEL = 197.1186 VDWAALS = 0.7563
- EELEC = -364.3153 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.390831 -0.956188 -2.118230
- | RE_POSITION Moving by 2.428345 0.014200 -3.623452
- | RE_POSITION Moving by 2.531374 -0.594970 -0.923650
- | RE_POSITION Moving by 0.256456 1.527975 -0.442293
- | RE_POSITION Moving by -1.992056 0.399279 -0.677257
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 246.53 PRESS = 0.0
- Etot = -74.7650 EKtot = 22.7805 EPtot = -97.5455
- BOND = 5.0644 ANGLE = 16.3329 DIHED = 37.9967
- 1-4 NB = 9.6291 1-4 EEL = 200.7476 VDWAALS = -0.9673
- EELEC = -366.3490 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.114159 1.282745 -0.117948
- | RE_POSITION Moving by -0.803427 0.979365 1.525561
- | RE_POSITION Moving by -1.087650 0.935978 2.724348
- | RE_POSITION Moving by -0.466398 -0.760226 1.227548
- | RE_POSITION Moving by -0.465487 1.293255 1.990364
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 287.65 PRESS = 0.0
- Etot = -72.7674 EKtot = 26.5797 EPtot = -99.3472
- BOND = 4.9340 ANGLE = 14.4969 DIHED = 38.2545
- 1-4 NB = 9.8359 1-4 EEL = 203.2171 VDWAALS = -2.9844
- EELEC = -367.1012 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.579680 1.666207 1.396790
- | RE_POSITION Moving by 2.053164 -1.236793 0.828279
- | RE_POSITION Moving by 1.752893 -2.249242 0.900265
- | RE_POSITION Moving by 2.532308 0.118972 1.269462
- | RE_POSITION Moving by 0.698799 0.570572 2.381860
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 376.04 PRESS = 0.0
- Etot = -56.8694 EKtot = 34.7480 EPtot = -91.6174
- BOND = 8.3069 ANGLE = 22.5342 DIHED = 33.9499
- 1-4 NB = 11.3005 1-4 EEL = 206.3655 VDWAALS = 0.2736
- EELEC = -374.3479 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.303607 -2.095703 0.479082
- | RE_POSITION Moving by 0.996916 -0.222585 1.357973
- | RE_POSITION Moving by 0.433801 -0.203224 0.725733
- | RE_POSITION Moving by 1.554858 1.797080 -1.240833
- | RE_POSITION Moving by 0.675595 -0.995905 -0.081614
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 364.18 PRESS = 0.0
- Etot = -57.0709 EKtot = 33.6522 EPtot = -90.7231
- BOND = 7.2355 ANGLE = 25.2315 DIHED = 32.6603
- 1-4 NB = 9.1289 1-4 EEL = 205.3698 VDWAALS = -2.1470
- EELEC = -368.2020 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.422523 -1.375366 1.406053
- | RE_POSITION Moving by -3.524176 -1.448590 2.114232
- | RE_POSITION Moving by -0.393633 0.960124 -1.966325
- | RE_POSITION Moving by 0.627369 2.488218 2.257154
- | RE_POSITION Moving by -0.350481 2.267952 1.830192
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 257.13 PRESS = 0.0
- Etot = -74.5416 EKtot = 23.7601 EPtot = -98.3017
- BOND = 5.5758 ANGLE = 19.0735 DIHED = 35.9706
- 1-4 NB = 7.2515 1-4 EEL = 200.9292 VDWAALS = -0.9542
- EELEC = -366.1481 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.906896 0.566685 1.042906
- | RE_POSITION Moving by -2.022130 -0.199267 0.797837
- | RE_POSITION Moving by -2.598219 0.977355 2.141535
- | RE_POSITION Moving by -0.988413 0.402502 0.424252
- | RE_POSITION Moving by 1.678393 -2.113937 -0.418268
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 303.38 PRESS = 0.0
- Etot = -69.1447 EKtot = 28.0333 EPtot = -97.1780
- BOND = 3.9216 ANGLE = 19.4141 DIHED = 36.1464
- 1-4 NB = 13.1034 1-4 EEL = 206.0615 VDWAALS = -1.4250
- EELEC = -374.3999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.791360 2.370904 0.740183
- | RE_POSITION Moving by -2.251104 0.561326 -0.720645
- | RE_POSITION Moving by 1.945705 -0.194409 -1.646444
- | RE_POSITION Moving by -1.387288 -0.865368 -0.895324
- | RE_POSITION Moving by 0.400636 -0.862510 0.592650
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 358.11 PRESS = 0.0
- Etot = -56.4608 EKtot = 33.0913 EPtot = -89.5521
- BOND = 6.7178 ANGLE = 21.7765 DIHED = 37.9926
- 1-4 NB = 9.4498 1-4 EEL = 204.0327 VDWAALS = -2.6811
- EELEC = -366.8404 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.598459 -1.947517 1.263526
- | RE_POSITION Moving by -1.808469 0.274823 1.555500
- | RE_POSITION Moving by -0.612096 -0.270145 2.741901
- | RE_POSITION Moving by 1.752349 3.389609 1.430738
- | RE_POSITION Moving by 0.287377 2.118412 0.506255
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 373.93 PRESS = 0.0
- Etot = -51.2995 EKtot = 34.5529 EPtot = -85.8523
- BOND = 13.8607 ANGLE = 17.2718 DIHED = 36.7245
- 1-4 NB = 10.1692 1-4 EEL = 200.8643 VDWAALS = -1.0892
- EELEC = -363.6537 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.410325 -1.971581 2.192810
- | RE_POSITION Moving by 0.894845 -6.408156 0.060603
- | RE_POSITION Moving by -0.375233 -2.369894 -2.315104
- | RE_POSITION Moving by 0.335721 0.229387 0.567136
- | RE_POSITION Moving by 0.512948 -2.915760 -1.393078
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 210.52 PRESS = 0.0
- Etot = -82.7622 EKtot = 19.4529 EPtot = -102.2150
- BOND = 3.0316 ANGLE = 13.5401 DIHED = 42.9169
- 1-4 NB = 6.8353 1-4 EEL = 201.0869 VDWAALS = -2.6158
- EELEC = -367.0101 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.647863 0.032867 -0.098123
- | RE_POSITION Moving by 5.780550 0.563631 -0.986338
- | RE_POSITION Moving by 1.829888 1.339003 0.587117
- | RE_POSITION Moving by 1.091572 -1.544270 2.247768
- | RE_POSITION Moving by 1.012336 -0.924810 1.778242
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 370.66 PRESS = 0.0
- Etot = -58.1044 EKtot = 34.2510 EPtot = -92.3554
- BOND = 8.0963 ANGLE = 19.8475 DIHED = 40.1008
- 1-4 NB = 8.4920 1-4 EEL = 199.6438 VDWAALS = -4.7459
- EELEC = -363.7900 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.818381 -1.826630 1.773762
- | RE_POSITION Moving by 0.905842 -2.930411 2.437851
- | RE_POSITION Moving by 0.872444 -1.564978 -0.497527
- | RE_POSITION Moving by 1.102471 -1.116787 -1.371803
- | RE_POSITION Moving by 1.529178 -1.993832 0.554924
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 214.74 PRESS = 0.0
- Etot = -76.3907 EKtot = 19.8430 EPtot = -96.2337
- BOND = 7.5784 ANGLE = 14.2907 DIHED = 36.4649
- 1-4 NB = 9.8323 1-4 EEL = 203.2800 VDWAALS = -1.2414
- EELEC = -366.4385 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.696728 1.890314 -0.820393
- | RE_POSITION Moving by -0.333703 0.529388 -0.416492
- | RE_POSITION Moving by -1.648507 -0.116875 0.185675
- | RE_POSITION Moving by -0.349453 0.760166 1.847425
- | RE_POSITION Moving by -2.942711 0.667150 2.079182
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 238.60 PRESS = 0.0
- Etot = -73.8016 EKtot = 22.0476 EPtot = -95.8492
- BOND = 4.5110 ANGLE = 19.8541 DIHED = 36.2107
- 1-4 NB = 9.6360 1-4 EEL = 208.0772 VDWAALS = -3.6907
- EELEC = -370.4474 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.993130 1.402030 0.832217
- | RE_POSITION Moving by -1.290181 0.076817 -1.636723
- | RE_POSITION Moving by -2.151097 0.012962 0.178278
- | RE_POSITION Moving by -1.868222 -0.246080 0.952153
- | RE_POSITION Moving by -2.789550 0.039138 -1.198366
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 313.56 PRESS = 0.0
- Etot = -69.2611 EKtot = 28.9746 EPtot = -98.2357
- BOND = 5.4232 ANGLE = 16.1000 DIHED = 39.1480
- 1-4 NB = 8.8816 1-4 EEL = 203.8513 VDWAALS = -1.2194
- EELEC = -370.4204 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.326491 -0.747728 1.223622
- | RE_POSITION Moving by 0.573580 -1.422458 1.247183
- | RE_POSITION Moving by -1.945203 -0.416923 -0.173536
- | RE_POSITION Moving by 0.842186 0.477375 1.116976
- | RE_POSITION Moving by -0.359165 -2.434858 1.053974
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 318.59 PRESS = 0.0
- Etot = -65.3444 EKtot = 29.4393 EPtot = -94.7837
- BOND = 4.0707 ANGLE = 25.9660 DIHED = 35.1421
- 1-4 NB = 8.9465 1-4 EEL = 196.7693 VDWAALS = -1.9195
- EELEC = -363.7588 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.448853 -1.258248 0.753956
- | RE_POSITION Moving by 1.536150 -0.738336 -1.118246
- | RE_POSITION Moving by -0.260358 1.011038 1.386262
- | RE_POSITION Moving by -0.718652 -0.429037 0.876829
- | RE_POSITION Moving by 0.157799 -1.357308 -0.101065
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 303.96 PRESS = 0.0
- Etot = -68.4801 EKtot = 28.0868 EPtot = -96.5669
- BOND = 8.7664 ANGLE = 16.3845 DIHED = 40.7732
- 1-4 NB = 7.9233 1-4 EEL = 202.9364 VDWAALS = 0.6293
- EELEC = -373.9800 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.657507 -1.975447 -2.153481
- | RE_POSITION Moving by 1.371124 0.592663 -1.175904
- | RE_POSITION Moving by -0.988342 -0.906993 0.588199
- | RE_POSITION Moving by 2.435120 -0.731188 0.584482
- | RE_POSITION Moving by -0.792691 0.132155 -1.550913
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 342.41 PRESS = 0.0
- Etot = -63.5524 EKtot = 31.6399 EPtot = -95.1923
- BOND = 4.8100 ANGLE = 20.8284 DIHED = 36.8418
- 1-4 NB = 9.8653 1-4 EEL = 202.0619 VDWAALS = 1.8656
- EELEC = -371.4653 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.431171 0.317396 0.813832
- | RE_POSITION Moving by -1.226508 0.311167 1.243443
- | RE_POSITION Moving by -1.047201 0.387169 0.399542
- | RE_POSITION Moving by -1.832003 0.383173 -1.107649
- | RE_POSITION Moving by 0.225422 0.742019 -0.797482
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 317.75 PRESS = 0.0
- Etot = -69.4216 EKtot = 29.3614 EPtot = -98.7830
- BOND = 4.8434 ANGLE = 19.2754 DIHED = 38.2970
- 1-4 NB = 8.3828 1-4 EEL = 207.3742 VDWAALS = -2.5152
- EELEC = -374.4407 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.130121 1.008417 -0.396449
- | RE_POSITION Moving by -0.232242 0.353318 -1.813841
- | RE_POSITION Moving by 0.652128 0.451828 -0.913707
- | RE_POSITION Moving by 0.092761 0.111889 -1.495020
- | RE_POSITION Moving by -0.307087 -0.885363 2.157561
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 307.06 PRESS = 0.0
- Etot = -73.2067 EKtot = 28.3737 EPtot = -101.5804
- BOND = 3.1081 ANGLE = 15.9249 DIHED = 36.0713
- 1-4 NB = 10.1882 1-4 EEL = 206.9418 VDWAALS = 4.2861
- EELEC = -378.1008 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.178484 0.852518 -0.532625
- | RE_POSITION Moving by -2.149285 -0.754615 -0.270683
- | RE_POSITION Moving by 2.023253 -0.841807 -1.427619
- | RE_POSITION Moving by -0.581705 1.295532 -0.033669
- | RE_POSITION Moving by -0.601759 1.487809 0.266689
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 302.60 PRESS = 0.0
- Etot = -68.7248 EKtot = 27.9619 EPtot = -96.6867
- BOND = 5.2161 ANGLE = 20.3964 DIHED = 36.6834
- 1-4 NB = 11.3941 1-4 EEL = 204.3013 VDWAALS = -1.5224
- EELEC = -373.1557 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.479092 1.816929 2.128945
- | RE_POSITION Moving by 2.428839 0.754418 0.110215
- | RE_POSITION Moving by 2.086521 -0.860074 -1.559106
- | RE_POSITION Moving by 1.844127 -1.741094 -2.211444
- | RE_POSITION Moving by 0.644972 0.746421 -1.524743
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 292.67 PRESS = 0.0
- Etot = -70.7512 EKtot = 27.0441 EPtot = -97.7954
- BOND = 9.1023 ANGLE = 15.6044 DIHED = 37.5724
- 1-4 NB = 8.7684 1-4 EEL = 201.6825 VDWAALS = -4.6007
- EELEC = -365.9247 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.448016 0.392697 -0.016195
- | RE_POSITION Moving by -1.741377 1.180865 -2.065983
- | RE_POSITION Moving by -0.316356 1.964764 -2.879796
- | RE_POSITION Moving by -1.430941 0.664609 -4.076039
- | RE_POSITION Moving by 0.816634 -0.913440 -1.539469
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 302.66 PRESS = 0.0
- Etot = -67.0398 EKtot = 27.9670 EPtot = -95.0067
- BOND = 5.2553 ANGLE = 13.3089 DIHED = 34.5057
- 1-4 NB = 11.3097 1-4 EEL = 205.7457 VDWAALS = 3.5855
- EELEC = -368.7175 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.583755 2.424544 -2.997524
- | RE_POSITION Moving by 1.439605 1.747489 -1.139811
- | RE_POSITION Moving by -1.781936 1.595058 -1.084587
- | RE_POSITION Moving by -1.270988 0.910316 -1.374992
- | RE_POSITION Moving by 0.675396 0.716967 2.034175
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 273.45 PRESS = 0.0
- Etot = -73.5205 EKtot = 25.2676 EPtot = -98.7882
- BOND = 3.7807 ANGLE = 13.0399 DIHED = 38.1136
- 1-4 NB = 10.3359 1-4 EEL = 208.6760 VDWAALS = -2.2672
- EELEC = -370.4672 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.757744 0.238914 0.473109
- | RE_POSITION Moving by -2.541258 -0.955505 -0.122386
- | RE_POSITION Moving by -0.195536 -0.033698 0.237462
- | RE_POSITION Moving by -1.358718 -1.008368 -0.247668
- | RE_POSITION Moving by -2.042985 1.808396 -1.038186
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 319.99 PRESS = 0.0
- Etot = -67.1492 EKtot = 29.5689 EPtot = -96.7181
- BOND = 7.2987 ANGLE = 18.2705 DIHED = 36.5420
- 1-4 NB = 8.9674 1-4 EEL = 197.6346 VDWAALS = -3.4849
- EELEC = -361.9464 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.461434 1.024822 0.116596
- | RE_POSITION Moving by -2.576871 -0.080374 -2.044615
- | RE_POSITION Moving by 1.330525 -0.465642 0.441081
- | RE_POSITION Moving by -2.785288 1.036259 1.042051
- | RE_POSITION Moving by 0.224259 0.812298 2.008868
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 271.25 PRESS = 0.0
- Etot = -66.6664 EKtot = 25.0648 EPtot = -91.7312
- BOND = 8.9262 ANGLE = 24.9206 DIHED = 38.5831
- 1-4 NB = 6.7954 1-4 EEL = 200.2875 VDWAALS = -2.5676
- EELEC = -368.6765 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.388042 0.412171 0.156165
- | RE_POSITION Moving by 3.050417 -2.107951 0.437682
- | RE_POSITION Moving by -0.212501 2.409649 0.970662
- | RE_POSITION Moving by -1.491137 -0.011060 1.584952
- | RE_POSITION Moving by -0.610846 0.138823 -1.990904
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 292.97 PRESS = 0.0
- Etot = -67.4753 EKtot = 27.0720 EPtot = -94.5473
- BOND = 5.5342 ANGLE = 22.2463 DIHED = 38.8504
- 1-4 NB = 9.4668 1-4 EEL = 203.0945 VDWAALS = -3.9983
- EELEC = -369.7412 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.248327 0.549084 -0.342736
- | RE_POSITION Moving by -2.936277 0.631857 0.880392
- | RE_POSITION Moving by -1.165863 -0.633302 -0.143472
- | RE_POSITION Moving by -2.922803 1.896889 -1.567383
- | RE_POSITION Moving by -0.065722 1.255280 1.501559
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 261.33 PRESS = 0.0
- Etot = -70.2237 EKtot = 24.1479 EPtot = -94.3716
- BOND = 12.9157 ANGLE = 14.0507 DIHED = 42.3301
- 1-4 NB = 6.8270 1-4 EEL = 204.9620 VDWAALS = -2.2450
- EELEC = -373.2122 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.995379 0.021604 0.587125
- | RE_POSITION Moving by -0.524881 1.887414 0.751633
- | RE_POSITION Moving by 3.147060 0.417387 -1.173851
- | RE_POSITION Moving by 0.295117 3.188144 -0.442359
- | RE_POSITION Moving by -1.738505 1.425927 0.135970
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 312.61 PRESS = 0.0
- Etot = -70.8532 EKtot = 28.8866 EPtot = -99.7398
- BOND = 5.2007 ANGLE = 14.9146 DIHED = 38.0261
- 1-4 NB = 6.9960 1-4 EEL = 203.4944 VDWAALS = -2.1842
- EELEC = -366.1873 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.969895 -2.957522 -1.274534
- | RE_POSITION Moving by -0.199670 0.755406 0.828547
- | RE_POSITION Moving by -0.352615 -1.384555 0.179277
- | RE_POSITION Moving by -0.941859 1.781232 2.992091
- | RE_POSITION Moving by -1.982992 0.542787 -1.889845
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 386.57 PRESS = 0.0
- Etot = -58.1869 EKtot = 35.7206 EPtot = -93.9074
- BOND = 5.6488 ANGLE = 21.0367 DIHED = 35.2420
- 1-4 NB = 6.9482 1-4 EEL = 202.3293 VDWAALS = -4.4705
- EELEC = -360.6420 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.079289 0.337627 -2.401801
- | RE_POSITION Moving by 0.549916 -1.252467 -1.647008
- | RE_POSITION Moving by 1.672809 -3.034527 0.038458
- | RE_POSITION Moving by -1.671361 -3.866812 2.689790
- | RE_POSITION Moving by -2.188531 -1.178981 2.594345
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 278.00 PRESS = 0.0
- Etot = -65.6824 EKtot = 25.6885 EPtot = -91.3709
- BOND = 10.8960 ANGLE = 16.4811 DIHED = 38.2666
- 1-4 NB = 8.6380 1-4 EEL = 197.1690 VDWAALS = -2.6403
- EELEC = -360.1812 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.368479 -0.612838 1.411953
- | RE_POSITION Moving by -0.773919 -1.333592 1.617996
- | RE_POSITION Moving by 1.070911 -1.021349 1.126754
- | RE_POSITION Moving by 0.913794 -1.053837 -0.851942
- | RE_POSITION Moving by -0.787928 -0.955064 2.795257
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 245.90 PRESS = 0.0
- Etot = -72.6756 EKtot = 22.7222 EPtot = -95.3978
- BOND = 6.7411 ANGLE = 19.7870 DIHED = 36.8289
- 1-4 NB = 7.9967 1-4 EEL = 197.3428 VDWAALS = 0.2261
- EELEC = -364.3204 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.112141 0.354745 -2.816032
- | RE_POSITION Moving by 2.256887 -0.838528 -1.064682
- | RE_POSITION Moving by 0.981927 -0.946035 1.393477
- | RE_POSITION Moving by -0.256891 -1.068547 -1.361349
- | RE_POSITION Moving by 0.931447 2.111847 -2.238008
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 348.80 PRESS = 0.0
- Etot = -49.3419 EKtot = 32.2302 EPtot = -81.5721
- BOND = 5.8750 ANGLE = 30.4380 DIHED = 37.9379
- 1-4 NB = 9.5655 1-4 EEL = 207.7571 VDWAALS = -3.4076
- EELEC = -369.7380 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.137288 3.888886 -0.743300
- | RE_POSITION Moving by 0.963093 1.768785 0.215256
- | RE_POSITION Moving by -1.349875 -0.620680 -1.380446
- | RE_POSITION Moving by 0.003629 -1.471774 -0.449061
- | RE_POSITION Moving by 0.893354 -0.990002 0.526428
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 233.62 PRESS = 0.0
- Etot = -81.5355 EKtot = 21.5872 EPtot = -103.1227
- BOND = 6.1260 ANGLE = 15.5994 DIHED = 41.6965
- 1-4 NB = 8.5081 1-4 EEL = 204.6026 VDWAALS = -0.6855
- EELEC = -378.9697 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.849461 -0.544837 0.250987
- | RE_POSITION Moving by -0.833874 0.926834 -0.927776
- | RE_POSITION Moving by -0.789795 -1.867699 2.249567
- | RE_POSITION Moving by 0.813608 0.763043 -1.495466
- | RE_POSITION Moving by 0.563543 -2.314951 0.423950
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 359.76 PRESS = 0.0
- Etot = -64.8883 EKtot = 33.2431 EPtot = -98.1314
- BOND = 10.8793 ANGLE = 17.5717 DIHED = 34.7694
- 1-4 NB = 8.1505 1-4 EEL = 205.7753 VDWAALS = -0.3004
- EELEC = -374.9772 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.067953 0.863147 -1.094938
- | RE_POSITION Moving by 2.142405 0.402469 -0.884401
- | RE_POSITION Moving by -0.765856 2.000172 -2.265819
- | RE_POSITION Moving by -1.897960 0.709593 0.422001
- | RE_POSITION Moving by 0.429607 0.023426 1.906257
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 350.66 PRESS = 0.0
- Etot = -66.1714 EKtot = 32.4024 EPtot = -98.5738
- BOND = 6.5097 ANGLE = 15.0260 DIHED = 34.8349
- 1-4 NB = 9.5437 1-4 EEL = 203.1357 VDWAALS = -4.0516
- EELEC = -363.5722 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.540239 0.233797 2.388800
- | RE_POSITION Moving by -1.552271 2.113538 0.642056
- | RE_POSITION Moving by -0.249479 1.790477 -0.651843
- | RE_POSITION Moving by 0.868273 -0.785675 0.991486
- | RE_POSITION Moving by -0.086182 -1.310704 2.557641
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 258.74 PRESS = 0.0
- Etot = -73.7412 EKtot = 23.9087 EPtot = -97.6499
- BOND = 5.3389 ANGLE = 15.7135 DIHED = 39.3965
- 1-4 NB = 10.7039 1-4 EEL = 210.4799 VDWAALS = -1.8002
- EELEC = -377.4825 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.485727 -0.864022 2.190547
- | RE_POSITION Moving by 2.101039 1.831367 -0.753126
- | RE_POSITION Moving by 0.799458 0.435957 1.319246
- | RE_POSITION Moving by -0.671135 0.256119 0.688779
- | RE_POSITION Moving by -2.993476 0.388014 -0.305434
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 301.62 PRESS = 0.0
- Etot = -69.1190 EKtot = 27.8708 EPtot = -96.9898
- BOND = 10.5742 ANGLE = 18.5696 DIHED = 34.9097
- 1-4 NB = 7.8908 1-4 EEL = 202.8609 VDWAALS = -0.2503
- EELEC = -371.5446 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.451887 1.987209 -2.029506
- | RE_POSITION Moving by -0.736844 -0.195908 0.245210
- | RE_POSITION Moving by 2.238146 -1.686385 0.311289
- | RE_POSITION Moving by 0.889494 -1.694785 1.874411
- | RE_POSITION Moving by 2.295347 -0.414394 -0.655506
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 376.95 PRESS = 0.0
- Etot = -64.7757 EKtot = 34.8320 EPtot = -99.6077
- BOND = 6.1570 ANGLE = 17.5061 DIHED = 40.5060
- 1-4 NB = 6.6377 1-4 EEL = 201.4028 VDWAALS = -1.8378
- EELEC = -369.9795 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.458175 0.390567 1.623702
- | RE_POSITION Moving by -0.656999 -0.690503 0.437650
- | RE_POSITION Moving by -1.810997 0.193005 0.057733
- | RE_POSITION Moving by -1.340039 -1.291861 -0.711174
- | RE_POSITION Moving by 0.863030 -1.167855 -0.393221
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 274.78 PRESS = 0.0
- Etot = -62.0304 EKtot = 25.3908 EPtot = -87.4212
- BOND = 8.0585 ANGLE = 24.7658 DIHED = 38.7144
- 1-4 NB = 9.4841 1-4 EEL = 206.0632 VDWAALS = -2.7972
- EELEC = -371.7100 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.297352 -0.303109 1.411717
- | RE_POSITION Moving by 2.709002 -1.868340 0.475454
- | RE_POSITION Moving by 0.217119 -1.318013 -0.506500
- | RE_POSITION Moving by -0.170846 -1.580285 1.020194
- | RE_POSITION Moving by 1.351541 -0.799395 1.309009
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 342.15 PRESS = 0.0
- Etot = -62.7340 EKtot = 31.6166 EPtot = -94.3506
- BOND = 8.5859 ANGLE = 19.0397 DIHED = 39.6927
- 1-4 NB = 9.6148 1-4 EEL = 199.3983 VDWAALS = -4.4257
- EELEC = -366.2563 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.637088 1.485941 -1.554520
- | RE_POSITION Moving by -1.682120 1.550237 0.604292
- | RE_POSITION Moving by -3.013022 0.603708 1.417482
- | RE_POSITION Moving by 0.500510 -1.820980 0.141706
- | RE_POSITION Moving by -2.025813 -2.610228 -0.179726
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 434.07 PRESS = 0.0
- Etot = -51.5685 EKtot = 40.1102 EPtot = -91.6787
- BOND = 9.1984 ANGLE = 21.0562 DIHED = 38.4312
- 1-4 NB = 6.9589 1-4 EEL = 199.8298 VDWAALS = -1.6135
- EELEC = -365.5397 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.110533 -1.531510 1.251841
- | RE_POSITION Moving by -2.181916 -2.223355 2.396307
- | RE_POSITION Moving by 2.511336 1.450075 1.177090
- | RE_POSITION Moving by -1.322944 -0.243348 0.250576
- | RE_POSITION Moving by 0.435758 -2.668926 -2.103353
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 371.31 PRESS = 0.0
- Etot = -57.9777 EKtot = 34.3104 EPtot = -92.2881
- BOND = 8.4770 ANGLE = 18.7628 DIHED = 36.1314
- 1-4 NB = 10.1318 1-4 EEL = 202.4660 VDWAALS = 0.6492
- EELEC = -368.9063 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.527162 -1.184144 0.334574
- | RE_POSITION Moving by -0.172466 -1.620395 0.881128
- | RE_POSITION Moving by -0.457417 0.731684 0.745578
- | RE_POSITION Moving by 0.171280 -1.255024 -2.674214
- | RE_POSITION Moving by 1.254553 -0.880509 -0.643531
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 285.19 PRESS = 0.0
- Etot = -74.6898 EKtot = 26.3530 EPtot = -101.0429
- BOND = 5.0320 ANGLE = 13.9377 DIHED = 34.8696
- 1-4 NB = 10.2415 1-4 EEL = 204.9471 VDWAALS = 2.1958
- EELEC = -372.2666 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.387211 -1.001072 0.274735
- | RE_POSITION Moving by -1.735609 0.602403 0.427556
- | RE_POSITION Moving by -0.092823 0.032557 2.054876
- | RE_POSITION Moving by 1.567350 1.151813 1.354344
- | RE_POSITION Moving by 0.110935 -0.227016 -0.549293
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 261.79 PRESS = 0.0
- Etot = -71.0278 EKtot = 24.1908 EPtot = -95.2186
- BOND = 4.6776 ANGLE = 25.2530 DIHED = 35.0367
- 1-4 NB = 9.2147 1-4 EEL = 194.3811 VDWAALS = -0.2879
- EELEC = -363.4938 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.206560 -0.944962 -1.710825
- | RE_POSITION Moving by -0.000960 0.259949 -0.372627
- | RE_POSITION Moving by -1.438456 0.310423 0.729168
- | RE_POSITION Moving by -2.847566 -1.132741 0.210576
- | RE_POSITION Moving by -0.092357 0.363498 -0.155580
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 216.98 PRESS = 0.0
- Etot = -76.3761 EKtot = 20.0501 EPtot = -96.4262
- BOND = 7.9024 ANGLE = 17.9540 DIHED = 34.4162
- 1-4 NB = 9.3309 1-4 EEL = 201.6572 VDWAALS = -0.0390
- EELEC = -367.6478 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.175458 0.776779 2.818034
- | RE_POSITION Moving by -0.660434 1.167887 0.703572
- | RE_POSITION Moving by -0.506632 0.646963 -0.778404
- | RE_POSITION Moving by -0.396007 0.395763 -0.379050
- | RE_POSITION Moving by -0.834136 2.073529 0.777613
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 368.13 PRESS = 0.0
- Etot = -64.3019 EKtot = 34.0170 EPtot = -98.3188
- BOND = 4.6753 ANGLE = 18.2258 DIHED = 36.0002
- 1-4 NB = 8.7268 1-4 EEL = 196.7420 VDWAALS = -3.3137
- EELEC = -359.3752 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.241618 -0.752736 -4.237269
- | RE_POSITION Moving by -1.121872 1.549543 -1.098501
- | RE_POSITION Moving by 0.891578 1.675996 -1.005392
- | RE_POSITION Moving by 0.745400 0.366786 -0.991648
- | RE_POSITION Moving by -0.901953 1.820439 -0.971650
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 348.21 PRESS = 0.0
- Etot = -62.2808 EKtot = 32.1758 EPtot = -94.4566
- BOND = 8.8870 ANGLE = 24.0419 DIHED = 35.5687
- 1-4 NB = 8.5018 1-4 EEL = 204.0322 VDWAALS = 5.5714
- EELEC = -381.0598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.984979 1.409859 -4.444331
- | RE_POSITION Moving by 0.692241 -0.162403 -1.325674
- | RE_POSITION Moving by 2.204671 0.568496 -0.532246
- | RE_POSITION Moving by 0.538222 0.884060 1.344565
- | RE_POSITION Moving by -1.977717 -0.554060 0.478710
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 294.22 PRESS = 0.0
- Etot = -70.3525 EKtot = 27.1871 EPtot = -97.5395
- BOND = 3.1496 ANGLE = 20.4322 DIHED = 33.4603
- 1-4 NB = 7.9644 1-4 EEL = 200.7186 VDWAALS = -6.1134
- EELEC = -357.1513 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.804987 -0.822059 -0.596643
- | RE_POSITION Moving by 1.147547 2.456726 -1.775334
- | RE_POSITION Moving by 0.270221 1.411034 0.336696
- | RE_POSITION Moving by -1.193785 -1.502707 0.064186
- | RE_POSITION Moving by -0.496695 -1.332860 1.051796
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 356.34 PRESS = 0.0
- Etot = -65.1826 EKtot = 32.9279 EPtot = -98.1104
- BOND = 8.6244 ANGLE = 15.0317 DIHED = 35.4991
- 1-4 NB = 7.7825 1-4 EEL = 201.6519 VDWAALS = -4.3926
- EELEC = -362.3075 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.735983 -0.667226 -1.993891
- | RE_POSITION Moving by 0.011975 -1.513318 0.280263
- | RE_POSITION Moving by 2.622825 -1.944817 -0.083917
- | RE_POSITION Moving by -1.686954 -2.324133 -2.071362
- | RE_POSITION Moving by -2.716166 -0.306750 -1.633424
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 267.40 PRESS = 0.0
- Etot = -79.2057 EKtot = 24.7091 EPtot = -103.9148
- BOND = 4.2333 ANGLE = 13.1390 DIHED = 35.1883
- 1-4 NB = 8.6146 1-4 EEL = 206.0791 VDWAALS = -4.3917
- EELEC = -366.7774 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.119650 -1.687384 -1.219024
- | RE_POSITION Moving by 1.123032 -0.054613 -0.151692
- | RE_POSITION Moving by -2.048416 -0.837919 -2.229259
- | RE_POSITION Moving by -3.000498 -0.667965 -0.159951
- | RE_POSITION Moving by -2.735036 0.657815 3.043391
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 312.02 PRESS = 0.0
- Etot = -69.8358 EKtot = 28.8321 EPtot = -98.6679
- BOND = 5.2153 ANGLE = 17.6411 DIHED = 40.2861
- 1-4 NB = 7.7254 1-4 EEL = 202.6821 VDWAALS = -2.1952
- EELEC = -370.0227 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.462371 -0.054826 -0.294068
- | RE_POSITION Moving by 1.529695 0.546686 0.427146
- | RE_POSITION Moving by 0.019565 1.600920 -1.057871
- | RE_POSITION Moving by 0.945852 -0.659588 -2.259266
- | RE_POSITION Moving by -0.165448 -1.996347 1.038066
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 281.35 PRESS = 0.0
- Etot = -74.4266 EKtot = 25.9984 EPtot = -100.4250
- BOND = 6.6957 ANGLE = 17.3152 DIHED = 37.9496
- 1-4 NB = 6.7449 1-4 EEL = 194.0239 VDWAALS = -3.7130
- EELEC = -359.4413 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.098940 -2.263560 2.343240
- | RE_POSITION Moving by -3.305716 -0.670950 2.453582
- | RE_POSITION Moving by -2.037347 -0.081351 2.849930
- | RE_POSITION Moving by -2.228303 -0.142813 2.260353
- | RE_POSITION Moving by 0.965945 0.253624 -0.248682
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 315.51 PRESS = 0.0
- Etot = -68.7590 EKtot = 29.1543 EPtot = -97.9133
- BOND = 6.6062 ANGLE = 17.3783 DIHED = 40.1764
- 1-4 NB = 6.8362 1-4 EEL = 200.0754 VDWAALS = -2.5924
- EELEC = -366.3933 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.206861 1.278633 -2.321590
- | RE_POSITION Moving by 1.483015 -0.866298 -0.876871
- | RE_POSITION Moving by 1.554572 1.155333 -0.437670
- | RE_POSITION Moving by 0.084110 0.228212 -0.202416
- | RE_POSITION Moving by 0.335565 1.071097 0.301664
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 310.51 PRESS = 0.0
- Etot = -73.4790 EKtot = 28.6928 EPtot = -102.1718
- BOND = 8.1742 ANGLE = 10.4461 DIHED = 35.9461
- 1-4 NB = 8.6265 1-4 EEL = 204.5939 VDWAALS = -1.4511
- EELEC = -368.5075 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.724540 1.943947 -1.224201
- | RE_POSITION Moving by 0.973209 0.765283 -0.491607
- | RE_POSITION Moving by 0.065033 1.272378 -4.329210
- | RE_POSITION Moving by -1.351135 -0.611383 -2.628831
- | RE_POSITION Moving by 0.373469 -1.454032 -1.130309
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 266.81 PRESS = 0.0
- Etot = -71.0147 EKtot = 24.6541 EPtot = -95.6688
- BOND = 7.7044 ANGLE = 16.8777 DIHED = 37.0530
- 1-4 NB = 8.9597 1-4 EEL = 209.0468 VDWAALS = -3.9267
- EELEC = -371.3836 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.775508 -0.970957 1.057495
- | RE_POSITION Moving by -1.592694 -1.959475 -0.676414
- | RE_POSITION Moving by -2.204356 -0.805031 -1.276008
- | RE_POSITION Moving by -1.023251 0.009768 -0.336974
- | RE_POSITION Moving by -0.606346 1.270854 -0.132220
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 396.97 PRESS = 0.0
- Etot = -58.9666 EKtot = 36.6820 EPtot = -95.6486
- BOND = 6.3336 ANGLE = 18.8704 DIHED = 36.1037
- 1-4 NB = 8.9874 1-4 EEL = 203.6741 VDWAALS = -2.5245
- EELEC = -367.0934 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.976991 -1.668087 -0.460737
- | RE_POSITION Moving by -0.867334 -1.303870 -0.337380
- | RE_POSITION Moving by -1.136966 1.671926 1.142430
- | RE_POSITION Moving by -2.140890 0.208012 -0.539229
- | RE_POSITION Moving by -2.797390 1.783534 0.513618
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 372.35 PRESS = 0.0
- Etot = -60.1972 EKtot = 34.4070 EPtot = -94.6042
- BOND = 8.9913 ANGLE = 15.6839 DIHED = 35.7778
- 1-4 NB = 8.7577 1-4 EEL = 207.3912 VDWAALS = -4.5451
- EELEC = -366.6610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.450604 0.230931 -1.637445
- | RE_POSITION Moving by -1.706380 -2.831018 -0.100734
- | RE_POSITION Moving by -2.557026 -0.831591 -1.372640
- | RE_POSITION Moving by 0.672175 1.227797 -0.047427
- | RE_POSITION Moving by -0.660723 1.319036 1.670019
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 303.44 PRESS = 0.0
- Etot = -60.3296 EKtot = 28.0394 EPtot = -88.3690
- BOND = 8.3684 ANGLE = 24.0658 DIHED = 35.4336
- 1-4 NB = 9.0506 1-4 EEL = 202.9730 VDWAALS = -2.6485
- EELEC = -365.6120 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.092699 -1.168985 0.196935
- | RE_POSITION Moving by -0.412876 1.198955 -1.739523
- | RE_POSITION Moving by -0.543738 0.149273 -1.232321
- | RE_POSITION Moving by -0.014686 -1.923955 0.849139
- | RE_POSITION Moving by 0.696333 -0.418203 -1.558341
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 276.11 PRESS = 0.0
- Etot = -73.9099 EKtot = 25.5140 EPtot = -99.4239
- BOND = 8.7222 ANGLE = 14.0707 DIHED = 33.8100
- 1-4 NB = 8.4831 1-4 EEL = 204.3719 VDWAALS = -1.3772
- EELEC = -367.5045 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.893821 -0.581283 -3.081985
- | RE_POSITION Moving by -0.035618 2.331232 2.452289
- | RE_POSITION Moving by -0.724917 -0.449770 -1.321966
- | RE_POSITION Moving by 0.742282 1.844306 -2.157930
- | RE_POSITION Moving by 2.526819 1.437050 1.453234
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 291.77 PRESS = 0.0
- Etot = -71.8805 EKtot = 26.9606 EPtot = -98.8411
- BOND = 4.1989 ANGLE = 16.7075 DIHED = 41.5382
- 1-4 NB = 11.2337 1-4 EEL = 208.0358 VDWAALS = -0.3635
- EELEC = -380.1917 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.451603 -2.243318 0.010322
- | RE_POSITION Moving by 0.949462 2.639285 -0.940804
- | RE_POSITION Moving by -0.399935 1.080981 -0.567931
- | RE_POSITION Moving by 2.551657 -0.842126 0.594812
- | RE_POSITION Moving by 1.267838 -0.105698 -1.436442
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 293.15 PRESS = 0.0
- Etot = -61.7820 EKtot = 27.0886 EPtot = -88.8706
- BOND = 8.0054 ANGLE = 23.1582 DIHED = 39.5265
- 1-4 NB = 7.9307 1-4 EEL = 195.6792 VDWAALS = -1.7390
- EELEC = -361.4317 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.266774 1.939609 -0.825107
- | RE_POSITION Moving by 2.832007 -1.400704 2.857889
- | RE_POSITION Moving by 1.043014 -2.998435 -0.649248
- | RE_POSITION Moving by 1.517540 0.640633 0.768235
- | RE_POSITION Moving by 1.216033 0.404608 2.076803
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 274.89 PRESS = 0.0
- Etot = -77.6383 EKtot = 25.4015 EPtot = -103.0397
- BOND = 5.6790 ANGLE = 15.4495 DIHED = 36.9952
- 1-4 NB = 7.0406 1-4 EEL = 203.2504 VDWAALS = -1.0837
- EELEC = -370.3709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.841330 1.067111 0.768077
- | RE_POSITION Moving by -2.066396 0.836718 -3.139090
- | RE_POSITION Moving by -0.278645 0.841115 0.865376
- | RE_POSITION Moving by 2.539073 1.425574 -1.818522
- | RE_POSITION Moving by 2.132890 0.468005 0.220608
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 306.38 PRESS = 0.0
- Etot = -61.1471 EKtot = 28.3107 EPtot = -89.4578
- BOND = 3.5170 ANGLE = 19.5803 DIHED = 40.4949
- 1-4 NB = 10.7485 1-4 EEL = 215.3304 VDWAALS = -1.0258
- EELEC = -378.1032 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.507442 0.468582 -1.344150
- | RE_POSITION Moving by -2.082040 -0.495527 -0.850370
- | RE_POSITION Moving by 0.480062 1.150264 -2.282404
- | RE_POSITION Moving by 0.473334 0.749563 -3.233241
- | RE_POSITION Moving by 1.047074 -0.266086 -1.329415
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 278.61 PRESS = 0.0
- Etot = -68.9566 EKtot = 25.7450 EPtot = -94.7016
- BOND = 8.5606 ANGLE = 16.5167 DIHED = 37.3877
- 1-4 NB = 11.5742 1-4 EEL = 211.3393 VDWAALS = 3.6535
- EELEC = -383.7336 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.545892 0.155150 -1.911068
- | RE_POSITION Moving by 1.484540 -1.306361 -1.681322
- | RE_POSITION Moving by 0.017681 -0.891620 -1.046414
- | RE_POSITION Moving by 1.473322 -1.237691 -0.980721
- | RE_POSITION Moving by 1.264933 1.073138 -0.867439
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 342.87 PRESS = 0.0
- Etot = -69.1341 EKtot = 31.6829 EPtot = -100.8171
- BOND = 3.1340 ANGLE = 16.0160 DIHED = 37.3306
- 1-4 NB = 6.5266 1-4 EEL = 201.7934 VDWAALS = -4.1278
- EELEC = -361.4900 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.335754 0.782386 -1.932298
- | RE_POSITION Moving by -0.158784 1.000763 0.752113
- | RE_POSITION Moving by 0.921587 0.442477 0.218472
- | RE_POSITION Moving by -2.320754 0.340397 2.361534
- | RE_POSITION Moving by -1.500127 -2.245192 1.176723
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 308.91 PRESS = 0.0
- Etot = -61.8904 EKtot = 28.5450 EPtot = -90.4353
- BOND = 5.4840 ANGLE = 26.4377 DIHED = 39.0198
- 1-4 NB = 8.1523 1-4 EEL = 200.2324 VDWAALS = -1.8154
- EELEC = -367.9462 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.086093 -1.082385 -0.115550
- | RE_POSITION Moving by 0.627250 -0.730645 -1.635288
- | RE_POSITION Moving by 0.401767 -2.150145 1.456085
- | RE_POSITION Moving by 1.018155 -0.820242 -0.093663
- | RE_POSITION Moving by 2.703206 -1.885768 0.985625
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 289.82 PRESS = 0.0
- Etot = -73.2412 EKtot = 26.7804 EPtot = -100.0216
- BOND = 3.9481 ANGLE = 17.4591 DIHED = 35.8932
- 1-4 NB = 9.7328 1-4 EEL = 210.4794 VDWAALS = 0.0321
- EELEC = -377.5663 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.235428 0.694431 -0.090656
- | RE_POSITION Moving by 1.725810 2.104879 -3.938821
- | RE_POSITION Moving by 1.585788 0.337596 -3.044711
- | RE_POSITION Moving by -0.336681 1.100897 0.961677
- | RE_POSITION Moving by -1.660188 2.590216 0.259455
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 290.04 PRESS = 0.0
- Etot = -64.7347 EKtot = 26.8014 EPtot = -91.5361
- BOND = 8.7767 ANGLE = 17.6145 DIHED = 41.8578
- 1-4 NB = 7.8494 1-4 EEL = 198.7993 VDWAALS = -4.1135
- EELEC = -362.3201 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.485895 1.973816 0.863763
- | RE_POSITION Moving by 1.214099 0.928058 -0.411160
- | RE_POSITION Moving by 0.645607 0.236480 -0.398987
- | RE_POSITION Moving by -1.813293 -0.048370 3.569948
- | RE_POSITION Moving by 0.325572 1.136684 2.868617
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 438.65 PRESS = 0.0
- Etot = -59.3831 EKtot = 40.5331 EPtot = -99.9162
- BOND = 3.5165 ANGLE = 18.5107 DIHED = 37.7407
- 1-4 NB = 10.3431 1-4 EEL = 205.5053 VDWAALS = 2.9239
- EELEC = -378.4564 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.741638 -0.439537 0.739134
- | RE_POSITION Moving by -0.731851 1.866465 -0.559410
- | RE_POSITION Moving by 1.936687 0.431681 -2.473051
- | RE_POSITION Moving by 1.608943 1.980130 -2.475410
- | RE_POSITION Moving by 0.161354 1.725682 2.311327
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 281.07 PRESS = 0.0
- Etot = -73.8967 EKtot = 25.9717 EPtot = -99.8685
- BOND = 3.5576 ANGLE = 17.5504 DIHED = 42.0232
- 1-4 NB = 8.0814 1-4 EEL = 199.4188 VDWAALS = -1.5079
- EELEC = -368.9920 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.280116 3.161424 3.189555
- | RE_POSITION Moving by -0.590893 0.384127 -0.983476
- | RE_POSITION Moving by -1.316704 -1.849514 -0.713887
- | RE_POSITION Moving by -0.250663 -0.714391 -0.374370
- | RE_POSITION Moving by -2.035856 0.685980 0.082794
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 339.89 PRESS = 0.0
- Etot = -67.6482 EKtot = 31.4075 EPtot = -99.0558
- BOND = 6.6029 ANGLE = 16.2574 DIHED = 34.5156
- 1-4 NB = 11.0471 1-4 EEL = 202.0892 VDWAALS = -2.5852
- EELEC = -366.9827 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.835285 -1.976834 -1.765913
- | RE_POSITION Moving by 0.005569 -2.035689 0.583406
- | RE_POSITION Moving by 0.872054 0.435037 1.355391
- | RE_POSITION Moving by 1.295775 -0.270735 3.841012
- | RE_POSITION Moving by 1.783148 1.650271 3.007111
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 281.57 PRESS = 0.0
- Etot = -71.1492 EKtot = 26.0181 EPtot = -97.1673
- BOND = 6.1970 ANGLE = 13.3941 DIHED = 38.9943
- 1-4 NB = 9.6437 1-4 EEL = 204.3650 VDWAALS = -4.0848
- EELEC = -365.6768 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.949362 -2.535947 -0.192093
- | RE_POSITION Moving by 1.850268 -3.035216 0.064327
- | RE_POSITION Moving by -1.065625 -1.685129 0.646809
- | RE_POSITION Moving by 0.466904 -0.495074 -0.431447
- | RE_POSITION Moving by 2.232211 -1.938284 2.959950
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 271.14 PRESS = 0.0
- Etot = -71.2855 EKtot = 25.0544 EPtot = -96.3398
- BOND = 11.0835 ANGLE = 14.9669 DIHED = 36.3682
- 1-4 NB = 9.0943 1-4 EEL = 197.9733 VDWAALS = 2.3681
- EELEC = -368.1940 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.898614 1.139486 0.512681
- | RE_POSITION Moving by 4.764027 1.341385 -1.952258
- | RE_POSITION Moving by 0.548679 -2.731775 -0.803015
- | RE_POSITION Moving by -1.887684 0.922451 1.453620
- | RE_POSITION Moving by 0.802211 0.599747 0.455378
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 304.24 PRESS = 0.0
- Etot = -61.2810 EKtot = 28.1133 EPtot = -89.3943
- BOND = 6.4055 ANGLE = 22.6171 DIHED = 39.6122
- 1-4 NB = 7.4527 1-4 EEL = 200.8603 VDWAALS = -3.3737
- EELEC = -362.9684 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.399652 0.678403 0.898417
- | RE_POSITION Moving by -3.536810 -0.461165 1.309491
- | RE_POSITION Moving by -0.078820 0.917407 1.961313
- | RE_POSITION Moving by -1.859192 -0.451710 0.139919
- | RE_POSITION Moving by 0.027507 1.903945 -1.293995
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 272.92 PRESS = 0.0
- Etot = -67.1803 EKtot = 25.2188 EPtot = -92.3991
- BOND = 6.5436 ANGLE = 20.2822 DIHED = 32.0435
- 1-4 NB = 10.6001 1-4 EEL = 206.5452 VDWAALS = -2.7420
- EELEC = -365.6717 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.828705 0.906495 -3.576654
- | RE_POSITION Moving by -2.015847 0.283255 -1.092208
- | RE_POSITION Moving by -0.417622 -0.945666 0.035586
- | RE_POSITION Moving by 1.279974 1.045567 -0.432419
- | RE_POSITION Moving by 0.107092 -1.359437 2.579544
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 262.54 PRESS = 0.0
- Etot = -74.9505 EKtot = 24.2600 EPtot = -99.2105
- BOND = 10.4548 ANGLE = 13.6432 DIHED = 34.6174
- 1-4 NB = 5.9731 1-4 EEL = 206.6014 VDWAALS = -3.4360
- EELEC = -367.0646 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.201407 -0.082593 -0.603989
- | RE_POSITION Moving by -0.694577 1.388767 1.419889
- | RE_POSITION Moving by -2.214382 2.466833 -1.677126
- | RE_POSITION Moving by 0.667672 -0.404940 -0.637401
- | RE_POSITION Moving by 1.572235 -2.818075 -0.777385
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 313.83 PRESS = 0.0
- Etot = -73.1090 EKtot = 28.9997 EPtot = -102.1087
- BOND = 4.5664 ANGLE = 18.3847 DIHED = 34.3673
- 1-4 NB = 10.0248 1-4 EEL = 208.0958 VDWAALS = -1.2829
- EELEC = -376.2648 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.861700 -0.519746 -1.240273
- | RE_POSITION Moving by 1.395054 -1.630996 -0.471996
- | RE_POSITION Moving by -0.118172 2.825071 0.703665
- | RE_POSITION Moving by -1.395005 -0.748346 2.157492
- | RE_POSITION Moving by -0.177280 0.676211 1.238332
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 335.54 PRESS = 0.0
- Etot = -66.0822 EKtot = 31.0056 EPtot = -97.0878
- BOND = 6.8243 ANGLE = 19.4035 DIHED = 35.5617
- 1-4 NB = 6.7976 1-4 EEL = 200.0963 VDWAALS = -4.0611
- EELEC = -361.7102 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.463783 0.134145 1.802416
- | RE_POSITION Moving by -0.792309 -1.656984 1.285284
- | RE_POSITION Moving by 0.723844 -0.113341 -0.295296
- | RE_POSITION Moving by 0.745439 -1.320383 -2.198219
- | RE_POSITION Moving by 1.648394 -1.709970 1.080298
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 192.94 PRESS = 0.0
- Etot = -74.1423 EKtot = 17.8285 EPtot = -91.9708
- BOND = 10.8408 ANGLE = 24.0507 DIHED = 38.2914
- 1-4 NB = 8.5737 1-4 EEL = 196.3210 VDWAALS = -0.3248
- EELEC = -369.7236 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.777022 2.150660 -0.701917
- | RE_POSITION Moving by 2.093298 0.899068 1.861950
- | RE_POSITION Moving by 0.777611 1.050719 -0.343668
- | RE_POSITION Moving by -0.653909 1.486792 0.423109
- | RE_POSITION Moving by -1.155981 1.192270 -1.066535
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 318.35 PRESS = 0.0
- Etot = -62.9680 EKtot = 29.4167 EPtot = -92.3847
- BOND = 10.1510 ANGLE = 18.7401 DIHED = 34.7765
- 1-4 NB = 9.3685 1-4 EEL = 203.2753 VDWAALS = -3.0101
- EELEC = -365.6860 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.742050 -1.023480 2.632089
- | RE_POSITION Moving by 3.444362 1.042415 3.652914
- | RE_POSITION Moving by -0.045426 0.536501 0.024123
- | RE_POSITION Moving by 0.734082 -1.851484 2.367641
- | RE_POSITION Moving by 0.862685 2.596164 0.503793
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 268.54 PRESS = 0.0
- Etot = -79.1635 EKtot = 24.8140 EPtot = -103.9775
- BOND = 5.3230 ANGLE = 13.3821 DIHED = 33.4544
- 1-4 NB = 8.7718 1-4 EEL = 203.4787 VDWAALS = -3.4545
- EELEC = -364.9329 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.759391 0.925404 -0.495655
- | RE_POSITION Moving by -0.624259 -0.440140 -1.522767
- | RE_POSITION Moving by -0.650788 -0.045652 1.289069
- | RE_POSITION Moving by -1.634372 2.278645 0.025467
- | RE_POSITION Moving by 0.377935 0.963112 2.534349
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 249.14 PRESS = 0.0
- Etot = -67.0063 EKtot = 23.0214 EPtot = -90.0277
- BOND = 11.5527 ANGLE = 20.8678 DIHED = 40.1660
- 1-4 NB = 7.2112 1-4 EEL = 200.8119 VDWAALS = -3.4059
- EELEC = -367.2315 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.378554 -1.855128 2.169212
- | RE_POSITION Moving by 1.433312 -1.394692 1.920959
- | RE_POSITION Moving by 0.171531 0.033893 -0.258013
- | RE_POSITION Moving by 0.598636 -0.756058 -1.432135
- | RE_POSITION Moving by 0.692198 -3.311527 1.395756
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 372.99 PRESS = 0.0
- Etot = -60.4273 EKtot = 34.4659 EPtot = -94.8932
- BOND = 11.1124 ANGLE = 15.7740 DIHED = 37.1178
- 1-4 NB = 7.5562 1-4 EEL = 203.2765 VDWAALS = -2.3918
- EELEC = -367.3384 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.542640 -1.641662 -1.995018
- | RE_POSITION Moving by -2.765582 0.574357 0.641588
- | RE_POSITION Moving by 0.913743 0.413204 1.514637
- | RE_POSITION Moving by -1.443336 0.135024 0.927495
- | RE_POSITION Moving by 1.557686 -1.939213 0.530669
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 361.12 PRESS = 0.0
- Etot = -66.1463 EKtot = 33.3694 EPtot = -99.5157
- BOND = 6.8583 ANGLE = 19.9651 DIHED = 38.7340
- 1-4 NB = 6.5035 1-4 EEL = 201.8879 VDWAALS = -2.0518
- EELEC = -371.4126 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.581456 2.597939 0.424115
- | RE_POSITION Moving by -0.915919 1.934056 0.591265
- | RE_POSITION Moving by -0.300598 1.022525 1.103678
- | RE_POSITION Moving by -1.463211 0.275121 3.028468
- | RE_POSITION Moving by -0.165630 0.972141 0.370125
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 339.36 PRESS = 0.0
- Etot = -57.1231 EKtot = 31.3580 EPtot = -88.4811
- BOND = 9.3810 ANGLE = 23.8215 DIHED = 39.0621
- 1-4 NB = 7.4698 1-4 EEL = 193.4712 VDWAALS = -3.8003
- EELEC = -357.8864 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.666680 -2.461293 1.359121
- | RE_POSITION Moving by -1.092644 -2.801302 -1.977157
- | RE_POSITION Moving by 0.183009 -0.207927 0.950806
- | RE_POSITION Moving by 1.637971 -1.128569 3.092809
- | RE_POSITION Moving by 0.703872 -1.516749 0.907830
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 298.97 PRESS = 0.0
- Etot = -63.7942 EKtot = 27.6259 EPtot = -91.4201
- BOND = 10.9119 ANGLE = 13.8207 DIHED = 37.6280
- 1-4 NB = 4.6569 1-4 EEL = 194.7358 VDWAALS = -6.0860
- EELEC = -347.0874 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.220449 -0.551421 -1.349814
- | RE_POSITION Moving by -0.413626 -1.211780 -0.757244
- | RE_POSITION Moving by 0.447205 0.234666 -2.117763
- | RE_POSITION Moving by -0.292373 -0.737791 -0.969119
- | RE_POSITION Moving by -0.242779 -0.867349 -0.726946
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 219.51 PRESS = 0.0
- Etot = -74.8050 EKtot = 20.2839 EPtot = -95.0889
- BOND = 6.6621 ANGLE = 23.1246 DIHED = 35.8883
- 1-4 NB = 8.4769 1-4 EEL = 203.3793 VDWAALS = -4.5420
- EELEC = -368.0781 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.509149 1.853319 0.016002
- | RE_POSITION Moving by 0.312797 -2.414369 1.130263
- | RE_POSITION Moving by 1.844571 1.376257 0.833996
- | RE_POSITION Moving by 3.352333 -1.670888 -0.375968
- | RE_POSITION Moving by 1.112858 1.438576 4.059660
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 258.84 PRESS = 0.0
- Etot = -68.1853 EKtot = 23.9178 EPtot = -92.1031
- BOND = 7.8666 ANGLE = 16.9045 DIHED = 38.5630
- 1-4 NB = 11.6397 1-4 EEL = 206.5269 VDWAALS = -1.4019
- EELEC = -372.2018 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.006392 -1.161578 0.600194
- | RE_POSITION Moving by -1.308653 -0.983077 -3.252820
- | RE_POSITION Moving by 2.183380 -0.325542 -1.455585
- | RE_POSITION Moving by -0.903944 -0.070082 -2.077367
- | RE_POSITION Moving by 1.921252 -0.381415 -1.666386
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 293.18 PRESS = 0.0
- Etot = -71.2388 EKtot = 27.0914 EPtot = -98.3302
- BOND = 7.8681 ANGLE = 11.8251 DIHED = 43.4130
- 1-4 NB = 6.9054 1-4 EEL = 201.7917 VDWAALS = -1.3290
- EELEC = -368.8046 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.013885 -1.445527 0.741401
- | RE_POSITION Moving by -0.052920 -1.292485 -1.900627
- | RE_POSITION Moving by 0.941232 -0.241149 -0.837262
- | RE_POSITION Moving by -1.244869 0.705383 -1.610262
- | RE_POSITION Moving by 1.241423 0.545852 0.202376
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 295.33 PRESS = 0.0
- Etot = -67.6419 EKtot = 27.2900 EPtot = -94.9319
- BOND = 8.8457 ANGLE = 18.5339 DIHED = 36.6920
- 1-4 NB = 9.9535 1-4 EEL = 206.1485 VDWAALS = 3.2277
- EELEC = -378.3331 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.231030 1.702880 -0.380876
- | RE_POSITION Moving by -0.184277 0.328342 0.043743
- | RE_POSITION Moving by 1.059326 0.081314 0.724932
- | RE_POSITION Moving by 2.040824 -1.210513 -2.101883
- | RE_POSITION Moving by -1.184846 -1.599204 -0.716367
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 263.26 PRESS = 0.0
- Etot = -69.4209 EKtot = 24.3260 EPtot = -93.7469
- BOND = 4.7868 ANGLE = 19.1476 DIHED = 36.8531
- 1-4 NB = 9.0666 1-4 EEL = 209.5052 VDWAALS = -1.7664
- EELEC = -371.3399 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.165552 0.833379 -0.338260
- | RE_POSITION Moving by 0.104038 1.768441 1.196015
- | RE_POSITION Moving by -0.143754 -2.154304 2.505489
- | RE_POSITION Moving by 0.062902 -0.464824 1.318458
- | RE_POSITION Moving by -0.362580 -1.056754 -2.549286
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 362.83 PRESS = 0.0
- Etot = -61.5185 EKtot = 33.5275 EPtot = -95.0460
- BOND = 3.6562 ANGLE = 16.0797 DIHED = 41.9073
- 1-4 NB = 7.9513 1-4 EEL = 196.3728 VDWAALS = -4.6143
- EELEC = -356.3989 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.315436 -1.961653 -2.616492
- | RE_POSITION Moving by 2.154179 -2.072796 0.125158
- | RE_POSITION Moving by 2.500311 -0.611277 0.476160
- | RE_POSITION Moving by 0.182134 -0.426893 0.516447
- | RE_POSITION Moving by -3.105424 -1.419137 0.358446
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 225.97 PRESS = 0.0
- Etot = -77.0957 EKtot = 20.8810 EPtot = -97.9767
- BOND = 5.3019 ANGLE = 16.5211 DIHED = 36.7292
- 1-4 NB = 8.0830 1-4 EEL = 198.2948 VDWAALS = -1.9868
- EELEC = -360.9199 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.282114 -1.805047 -1.481562
- | RE_POSITION Moving by 1.125768 1.029515 -3.598021
- | RE_POSITION Moving by 0.608715 0.171471 -1.261070
- | RE_POSITION Moving by -0.238199 0.952309 0.703544
- | RE_POSITION Moving by 1.301815 2.359594 0.475733
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 355.64 PRESS = 0.0
- Etot = -63.1329 EKtot = 32.8624 EPtot = -95.9953
- BOND = 5.5845 ANGLE = 17.1198 DIHED = 38.6143
- 1-4 NB = 9.9516 1-4 EEL = 202.6437 VDWAALS = -2.4755
- EELEC = -367.4336 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.179739 -0.052698 1.851832
- | RE_POSITION Moving by 0.988392 1.049890 -0.032359
- | RE_POSITION Moving by -1.978737 -1.218342 1.028968
- | RE_POSITION Moving by 0.555878 -2.217563 0.570316
- | RE_POSITION Moving by 3.898847 -0.229084 2.940991
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 383.38 PRESS = 0.0
- Etot = -65.5124 EKtot = 35.4260 EPtot = -100.9384
- BOND = 9.3951 ANGLE = 12.5238 DIHED = 36.6181
- 1-4 NB = 8.8923 1-4 EEL = 202.2587 VDWAALS = -1.4862
- EELEC = -369.1400 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.343842 0.230835 -0.671122
- | RE_POSITION Moving by 1.427795 -0.600908 -0.584361
- | RE_POSITION Moving by -3.625192 1.767798 -0.484017
- | RE_POSITION Moving by 0.707154 1.254348 0.695347
- | RE_POSITION Moving by 4.846428 -0.218794 -1.443258
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 388.47 PRESS = 0.0
- Etot = -46.3685 EKtot = 35.8960 EPtot = -82.2645
- BOND = 12.4491 ANGLE = 24.3794 DIHED = 35.3037
- 1-4 NB = 9.8841 1-4 EEL = 198.4169 VDWAALS = -1.5153
- EELEC = -361.1826 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.506339 -0.481356 -0.243577
- | RE_POSITION Moving by 2.842508 1.202445 1.359768
- | RE_POSITION Moving by -0.545782 1.898054 2.770162
- | RE_POSITION Moving by 0.628859 1.898094 -0.256296
- | RE_POSITION Moving by -0.573936 0.310724 0.047643
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 257.60 PRESS = 0.0
- Etot = -69.7646 EKtot = 23.8033 EPtot = -93.5680
- BOND = 8.5379 ANGLE = 22.7836 DIHED = 35.3545
- 1-4 NB = 7.9273 1-4 EEL = 191.9051 VDWAALS = -3.0210
- EELEC = -357.0552 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.435462 -0.967561 1.513789
- | RE_POSITION Moving by -2.003021 -1.112232 0.897347
- | RE_POSITION Moving by -0.071110 -2.339860 -1.071336
- | RE_POSITION Moving by 0.313761 -1.251054 1.652374
- | RE_POSITION Moving by 0.050969 0.555708 2.257037
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 256.49 PRESS = 0.0
- Etot = -75.1812 EKtot = 23.7004 EPtot = -98.8816
- BOND = 7.0168 ANGLE = 10.5976 DIHED = 37.3493
- 1-4 NB = 8.3905 1-4 EEL = 199.1219 VDWAALS = -3.9133
- EELEC = -357.4444 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.032850 -0.219629 -2.558971
- | RE_POSITION Moving by -1.827722 1.556847 -1.817575
- | RE_POSITION Moving by 1.552115 0.837472 0.524347
- | RE_POSITION Moving by -2.034851 -2.665004 -0.595287
- | RE_POSITION Moving by -0.463346 -2.927590 -1.146998
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 301.11 PRESS = 0.0
- Etot = -66.1739 EKtot = 27.8238 EPtot = -93.9977
- BOND = 9.3375 ANGLE = 21.2418 DIHED = 37.6237
- 1-4 NB = 9.2477 1-4 EEL = 195.9453 VDWAALS = 4.1016
- EELEC = -371.4953 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.282143 -0.477118 -1.691941
- | RE_POSITION Moving by -0.778602 0.662411 -0.703018
- | RE_POSITION Moving by 0.529865 -1.600725 -1.629047
- | RE_POSITION Moving by -1.427367 -1.470356 -3.017414
- | RE_POSITION Moving by -1.764979 0.684939 0.035920
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 274.65 PRESS = 0.0
- Etot = -72.3689 EKtot = 25.3786 EPtot = -97.7476
- BOND = 4.0879 ANGLE = 21.3509 DIHED = 34.1477
- 1-4 NB = 9.1875 1-4 EEL = 204.5313 VDWAALS = -3.0586
- EELEC = -367.9942 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.132487 -1.025367 -1.607579
- | RE_POSITION Moving by -1.525918 1.714638 -0.973561
- | RE_POSITION Moving by -0.976514 1.202713 -0.883764
- | RE_POSITION Moving by -2.172076 1.622910 -3.274536
- | RE_POSITION Moving by -0.365050 0.275848 0.092711
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 254.78 PRESS = 0.0
- Etot = -67.7389 EKtot = 23.5430 EPtot = -91.2819
- BOND = 8.1560 ANGLE = 17.2067 DIHED = 40.3518
- 1-4 NB = 12.0134 1-4 EEL = 207.6291 VDWAALS = 0.1963
- EELEC = -376.8351 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.123787 0.086731 2.433365
- | RE_POSITION Moving by -0.628849 0.067742 -0.172563
- | RE_POSITION Moving by -0.563939 0.141408 -0.492689
- | RE_POSITION Moving by 2.014721 1.061889 -0.448484
- | RE_POSITION Moving by 1.109982 1.709137 1.564387
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 330.17 PRESS = 0.0
- Etot = -70.3934 EKtot = 30.5093 EPtot = -100.9026
- BOND = 8.0187 ANGLE = 15.1016 DIHED = 36.0374
- 1-4 NB = 8.9531 1-4 EEL = 198.8415 VDWAALS = -0.8216
- EELEC = -367.0333 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.707285 2.394634 2.694095
- | RE_POSITION Moving by 0.941242 1.760110 3.176224
- | RE_POSITION Moving by 0.813173 2.993415 1.311058
- | RE_POSITION Moving by 1.485314 4.015843 0.767119
- | RE_POSITION Moving by -2.949378 0.518982 0.155956
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 261.57 PRESS = 0.0
- Etot = -66.1507 EKtot = 24.1698 EPtot = -90.3206
- BOND = 10.8838 ANGLE = 23.3988 DIHED = 37.1069
- 1-4 NB = 8.8629 1-4 EEL = 202.0339 VDWAALS = -4.3618
- EELEC = -368.2451 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.106723 0.950811 0.623510
- | RE_POSITION Moving by -3.222481 -0.502640 1.299030
- | RE_POSITION Moving by -2.139478 -1.134066 -0.767662
- | RE_POSITION Moving by -0.124467 1.493728 0.250774
- | RE_POSITION Moving by 1.280031 0.179342 -1.433897
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 261.36 PRESS = 0.0
- Etot = -72.6972 EKtot = 24.1512 EPtot = -96.8484
- BOND = 6.4920 ANGLE = 19.2143 DIHED = 38.4153
- 1-4 NB = 7.5054 1-4 EEL = 200.9119 VDWAALS = -3.4055
- EELEC = -365.9819 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.165878 -0.857114 -0.922240
- | RE_POSITION Moving by -2.373123 -0.592112 2.173280
- | RE_POSITION Moving by -0.730177 -1.076363 -0.447347
- | RE_POSITION Moving by -0.091662 -1.106486 0.271684
- | RE_POSITION Moving by 2.854959 -0.599126 -1.132436
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 321.94 PRESS = 0.0
- Etot = -64.4729 EKtot = 29.7488 EPtot = -94.2217
- BOND = 5.9116 ANGLE = 17.8139 DIHED = 38.6144
- 1-4 NB = 7.7763 1-4 EEL = 203.7982 VDWAALS = 3.3938
- EELEC = -371.5298 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.148236 3.804077 1.070896
- | RE_POSITION Moving by -0.065614 1.573065 -0.759451
- | RE_POSITION Moving by -0.506820 3.916879 0.989755
- | RE_POSITION Moving by 0.513530 -1.505626 0.728887
- | RE_POSITION Moving by 1.980897 0.945299 -0.624702
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 276.13 PRESS = 0.0
- Etot = -74.4821 EKtot = 25.5159 EPtot = -99.9980
- BOND = 9.5635 ANGLE = 17.1943 DIHED = 34.9010
- 1-4 NB = 7.9288 1-4 EEL = 195.1584 VDWAALS = -2.5391
- EELEC = -362.2049 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.141540 -1.329732 -0.139664
- | RE_POSITION Moving by 0.911550 1.177038 0.964633
- | RE_POSITION Moving by -2.173177 0.302143 -0.781785
- | RE_POSITION Moving by -1.231968 -0.403141 -1.372459
- | RE_POSITION Moving by -1.233945 -0.116064 -1.960006
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 295.33 PRESS = 0.0
- Etot = -70.2982 EKtot = 27.2894 EPtot = -97.5876
- BOND = 5.5534 ANGLE = 17.2189 DIHED = 35.3728
- 1-4 NB = 8.3069 1-4 EEL = 201.7860 VDWAALS = -3.6534
- EELEC = -362.1722 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.411867 0.725430 -1.887485
- | RE_POSITION Moving by 0.468063 -0.762536 0.768631
- | RE_POSITION Moving by -0.143910 -0.432443 0.247723
- | RE_POSITION Moving by 0.505507 1.564140 0.855532
- | RE_POSITION Moving by 1.809637 1.882679 3.110053
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 216.32 PRESS = 0.0
- Etot = -75.7123 EKtot = 19.9894 EPtot = -95.7016
- BOND = 5.9328 ANGLE = 21.1432 DIHED = 34.2115
- 1-4 NB = 8.7364 1-4 EEL = 201.9814 VDWAALS = -3.3005
- EELEC = -364.4064 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.558768 2.134029 2.216339
- | RE_POSITION Moving by -1.159296 1.929306 0.702920
- | RE_POSITION Moving by -0.010098 2.207842 1.341056
- | RE_POSITION Moving by -1.910714 -0.284557 -1.532548
- | RE_POSITION Moving by -1.053069 0.694910 -1.061189
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 312.77 PRESS = 0.0
- Etot = -68.7551 EKtot = 28.9015 EPtot = -97.6566
- BOND = 5.1334 ANGLE = 16.8115 DIHED = 40.8844
- 1-4 NB = 9.4744 1-4 EEL = 202.8136 VDWAALS = -1.2277
- EELEC = -371.5463 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.656229 1.812178 0.597610
- | RE_POSITION Moving by 2.918352 0.359677 0.127877
- | RE_POSITION Moving by 2.808088 0.046666 -0.145941
- | RE_POSITION Moving by 1.022715 -0.120824 -1.368873
- | RE_POSITION Moving by -1.416974 -0.871735 0.150592
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 226.57 PRESS = 0.0
- Etot = -73.9317 EKtot = 20.9359 EPtot = -94.8676
- BOND = 7.7663 ANGLE = 18.3075 DIHED = 39.7634
- 1-4 NB = 8.6229 1-4 EEL = 205.3488 VDWAALS = -4.2625
- EELEC = -370.4139 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.756324 -3.485843 -0.002933
- | RE_POSITION Moving by -0.121842 0.165387 -0.760288
- | RE_POSITION Moving by 1.216194 -0.514536 -0.451172
- | RE_POSITION Moving by -1.640332 0.942854 0.740222
- | RE_POSITION Moving by -2.576573 -1.449754 -0.372422
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 319.54 PRESS = 0.0
- Etot = -70.4465 EKtot = 29.5269 EPtot = -99.9734
- BOND = 6.2881 ANGLE = 18.0925 DIHED = 34.6410
- 1-4 NB = 8.5860 1-4 EEL = 199.9340 VDWAALS = 1.4460
- EELEC = -368.9610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.347881 -1.806259 -2.360567
- | RE_POSITION Moving by -2.145979 -1.480362 -2.018083
- | RE_POSITION Moving by -2.133864 -0.534484 0.645711
- | RE_POSITION Moving by 0.288685 1.316451 0.493573
- | RE_POSITION Moving by -2.173304 1.710427 0.190097
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 394.93 PRESS = 0.0
- Etot = -63.9968 EKtot = 36.4931 EPtot = -100.4900
- BOND = 2.4824 ANGLE = 12.7810 DIHED = 40.8656
- 1-4 NB = 11.2875 1-4 EEL = 209.5406 VDWAALS = -0.1907
- EELEC = -377.2563 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.211325 0.226791 0.164515
- | RE_POSITION Moving by -1.180335 -0.533899 -0.998781
- | RE_POSITION Moving by -2.228434 1.368117 -3.376214
- | RE_POSITION Moving by -0.160854 1.595184 0.598832
- | RE_POSITION Moving by 1.920560 2.211016 1.320898
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 319.42 PRESS = 0.0
- Etot = -67.1162 EKtot = 29.5155 EPtot = -96.6317
- BOND = 4.3495 ANGLE = 13.9142 DIHED = 40.6863
- 1-4 NB = 9.2516 1-4 EEL = 201.6743 VDWAALS = -2.8652
- EELEC = -363.6424 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.150852 -0.368494 0.020854
- | RE_POSITION Moving by 0.250262 0.322051 0.741709
- | RE_POSITION Moving by 1.589499 -0.716313 -1.522579
- | RE_POSITION Moving by 1.092929 -2.007254 -0.964753
- | RE_POSITION Moving by 0.908174 -1.768710 3.172708
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 351.77 PRESS = 0.0
- Etot = -54.1069 EKtot = 32.5049 EPtot = -86.6118
- BOND = 12.4722 ANGLE = 18.5778 DIHED = 36.9380
- 1-4 NB = 7.7787 1-4 EEL = 207.6083 VDWAALS = -2.9621
- EELEC = -367.0247 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.249677 0.046164 1.695138
- | RE_POSITION Moving by -0.265901 2.082151 1.067870
- | RE_POSITION Moving by -0.635771 -1.266024 -3.337415
- | RE_POSITION Moving by -3.017161 -0.753186 -1.599725
- | RE_POSITION Moving by 1.311333 -2.839196 -1.341736
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 248.32 PRESS = 0.0
- Etot = -72.9576 EKtot = 22.9455 EPtot = -95.9031
- BOND = 7.3252 ANGLE = 18.4103 DIHED = 38.5365
- 1-4 NB = 8.5891 1-4 EEL = 197.8342 VDWAALS = -0.9683
- EELEC = -365.6301 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.609041 1.502472 -2.651556
- | RE_POSITION Moving by 2.482417 0.825572 -2.488726
- | RE_POSITION Moving by -1.065858 -0.033618 -0.122354
- | RE_POSITION Moving by -0.148246 0.751335 -0.803866
- | RE_POSITION Moving by 1.587327 0.155196 0.375095
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 281.00 PRESS = 0.0
- Etot = -67.5090 EKtot = 25.9656 EPtot = -93.4746
- BOND = 12.1862 ANGLE = 15.3343 DIHED = 38.2042
- 1-4 NB = 9.7176 1-4 EEL = 202.4769 VDWAALS = -2.3919
- EELEC = -369.0020 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.068886 0.096870 3.179119
- | RE_POSITION Moving by -0.424946 -0.398216 0.348779
- | RE_POSITION Moving by -0.547929 0.556853 -0.429787
- | RE_POSITION Moving by -1.651929 -0.012794 0.867686
- | RE_POSITION Moving by 0.816391 0.510093 -0.119193
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 301.44 PRESS = 0.0
- Etot = -66.6831 EKtot = 27.8545 EPtot = -94.5375
- BOND = 5.9688 ANGLE = 14.0995 DIHED = 38.9974
- 1-4 NB = 10.1455 1-4 EEL = 201.5225 VDWAALS = -1.6431
- EELEC = -363.6282 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.230853 2.285363 1.645893
- | RE_POSITION Moving by -1.178240 -0.087492 3.037686
- | RE_POSITION Moving by 1.914799 -0.830428 0.270930
- | RE_POSITION Moving by 1.911626 -2.740625 -0.183131
- | RE_POSITION Moving by 2.596703 -0.478971 0.407146
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 248.82 PRESS = 0.0
- Etot = -71.8071 EKtot = 22.9919 EPtot = -94.7990
- BOND = 10.5814 ANGLE = 18.2057 DIHED = 37.7481
- 1-4 NB = 6.7173 1-4 EEL = 203.8293 VDWAALS = -3.1454
- EELEC = -368.7354 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.675800 -0.545359 0.855845
- | RE_POSITION Moving by -2.108602 -0.179078 1.153439
- | RE_POSITION Moving by 0.511375 0.065923 0.954954
- | RE_POSITION Moving by -1.402081 -0.279452 -0.100770
- | RE_POSITION Moving by -1.672224 -0.692745 -1.851958
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 345.98 PRESS = 0.0
- Etot = -63.0550 EKtot = 31.9705 EPtot = -95.0255
- BOND = 10.5685 ANGLE = 23.2147 DIHED = 36.2555
- 1-4 NB = 8.7636 1-4 EEL = 201.0502 VDWAALS = 1.0033
- EELEC = -375.8811 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.324657 -1.104607 -1.608621
- | RE_POSITION Moving by 0.374397 -0.606825 0.651978
- | RE_POSITION Moving by 0.798561 -0.431924 -0.624320
- | RE_POSITION Moving by 3.033475 -1.311760 0.087544
- | RE_POSITION Moving by 2.698864 0.306074 0.227804
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 289.77 PRESS = 0.0
- Etot = -69.4246 EKtot = 26.7758 EPtot = -96.2004
- BOND = 8.9104 ANGLE = 18.3538 DIHED = 42.2655
- 1-4 NB = 7.5390 1-4 EEL = 204.1394 VDWAALS = -2.3493
- EELEC = -375.0593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.297862 0.024054 0.255232
- | RE_POSITION Moving by -2.026658 -1.598126 -0.458604
- | RE_POSITION Moving by -0.984538 0.361287 0.732275
- | RE_POSITION Moving by -1.076215 0.493105 2.220273
- | RE_POSITION Moving by -0.601577 0.370708 -1.326522
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 258.06 PRESS = 0.0
- Etot = -74.0210 EKtot = 23.8457 EPtot = -97.8668
- BOND = 8.8420 ANGLE = 14.1754 DIHED = 36.0675
- 1-4 NB = 9.6799 1-4 EEL = 204.1001 VDWAALS = -0.4767
- EELEC = -370.2549 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.155296 1.449179 -1.045927
- | RE_POSITION Moving by -0.304570 1.190592 -0.093101
- | RE_POSITION Moving by -1.811275 1.240271 1.637328
- | RE_POSITION Moving by -0.410101 0.787088 -0.612309
- | RE_POSITION Moving by 1.548587 -0.352388 -2.938901
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 317.04 PRESS = 0.0
- Etot = -69.5528 EKtot = 29.2959 EPtot = -98.8487
- BOND = 8.0865 ANGLE = 14.5259 DIHED = 35.0124
- 1-4 NB = 7.6263 1-4 EEL = 199.6278 VDWAALS = -1.6625
- EELEC = -362.0652 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.861620 -0.457206 -2.031110
- | RE_POSITION Moving by 0.292607 1.663212 -2.282651
- | RE_POSITION Moving by -0.628225 0.367495 0.857880
- | RE_POSITION Moving by 1.846024 2.513490 -0.065248
- | RE_POSITION Moving by 1.854041 1.611280 -0.852139
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 339.16 PRESS = 0.0
- Etot = -65.7076 EKtot = 31.3395 EPtot = -97.0471
- BOND = 4.9432 ANGLE = 19.4732 DIHED = 37.4236
- 1-4 NB = 7.3088 1-4 EEL = 205.0715 VDWAALS = -3.5272
- EELEC = -367.7402 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.821535 1.629219 -1.973096
- | RE_POSITION Moving by -1.026036 1.420393 -0.661610
- | RE_POSITION Moving by 0.461223 -0.242630 0.108771
- | RE_POSITION Moving by -0.284385 1.351444 -0.603582
- | RE_POSITION Moving by -0.452558 -2.081964 -1.762316
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 258.12 PRESS = 0.0
- Etot = -74.9178 EKtot = 23.8519 EPtot = -98.7697
- BOND = 6.9640 ANGLE = 17.5343 DIHED = 37.2768
- 1-4 NB = 9.6937 1-4 EEL = 202.7214 VDWAALS = -2.1942
- EELEC = -370.7656 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.509639 -3.173454 -1.984280
- | RE_POSITION Moving by -1.184090 -0.055014 1.564823
- | RE_POSITION Moving by -2.042257 0.121226 -1.679489
- | RE_POSITION Moving by -0.890034 0.734354 -0.279675
- | RE_POSITION Moving by 0.560707 -1.635661 0.004129
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 268.10 PRESS = 0.0
- Etot = -76.2653 EKtot = 24.7737 EPtot = -101.0391
- BOND = 5.4079 ANGLE = 16.3752 DIHED = 40.5838
- 1-4 NB = 6.3104 1-4 EEL = 199.2634 VDWAALS = -2.9671
- EELEC = -366.0126 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.729103 -1.409726 -3.082920
- | RE_POSITION Moving by 1.452485 1.064282 -3.166733
- | RE_POSITION Moving by 3.213514 -0.345945 -3.886459
- | RE_POSITION Moving by 0.910602 -1.067724 -0.908345
- | RE_POSITION Moving by -0.331195 -2.631183 0.765618
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 305.10 PRESS = 0.0
- Etot = -62.1633 EKtot = 28.1930 EPtot = -90.3563
- BOND = 5.8428 ANGLE = 25.8173 DIHED = 40.2099
- 1-4 NB = 9.3274 1-4 EEL = 196.3524 VDWAALS = 0.8648
- EELEC = -368.7709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.253829 0.198101 1.032507
- | RE_POSITION Moving by 1.972499 0.669869 -0.897418
- | RE_POSITION Moving by -0.799305 -0.384627 1.703159
- | RE_POSITION Moving by -1.442136 -1.128023 -1.632072
- | RE_POSITION Moving by -0.328055 0.488028 -1.966914
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 313.60 PRESS = 0.0
- Etot = -66.6459 EKtot = 28.9781 EPtot = -95.6240
- BOND = 3.9881 ANGLE = 15.6484 DIHED = 33.6878
- 1-4 NB = 8.6768 1-4 EEL = 200.7364 VDWAALS = -1.2107
- EELEC = -357.1508 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.818593 -0.524413 1.471574
- | RE_POSITION Moving by 0.824780 -1.202309 -1.599693
- | RE_POSITION Moving by -1.024375 -0.049061 -3.043132
- | RE_POSITION Moving by -0.464248 0.552996 -2.778288
- | RE_POSITION Moving by 1.064671 0.497845 -1.351993
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 293.50 PRESS = 0.0
- Etot = -65.2889 EKtot = 27.1206 EPtot = -92.4095
- BOND = 9.6497 ANGLE = 17.6858 DIHED = 40.5641
- 1-4 NB = 9.0610 1-4 EEL = 201.1179 VDWAALS = 5.4130
- EELEC = -375.9011 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.204054 2.047633 1.896766
- | RE_POSITION Moving by -1.535771 -0.003736 2.247689
- | RE_POSITION Moving by -1.666230 -1.344823 -0.688210
- | RE_POSITION Moving by -0.224366 -0.520026 -0.603734
- | RE_POSITION Moving by -1.853250 -0.631685 1.565687
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 283.68 PRESS = 0.0
- Etot = -75.4758 EKtot = 26.2133 EPtot = -101.6890
- BOND = 5.2975 ANGLE = 16.2656 DIHED = 39.2702
- 1-4 NB = 11.3193 1-4 EEL = 206.0156 VDWAALS = -2.2397
- EELEC = -377.6176 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- A V E R A G E S O V E R 1000000 S T E P S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 302.81 PRESS = 0.0
- Etot = -67.9054 EKtot = 27.9811 EPtot = -95.8865
- BOND = 6.9521 ANGLE = 17.9478 DIHED = 37.6422
- 1-4 NB = 8.7518 1-4 EEL = 202.0545 VDWAALS = -1.8684
- EELEC = -367.3665 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- R M S F L U C T U A T I O N S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 43.93 PRESS = 0.0
- Etot = 5.7897 EKtot = 4.0595 EPtot = 4.2281
- BOND = 2.2548 ANGLE = 3.4020 DIHED = 2.5474
- 1-4 NB = 1.4289 1-4 EEL = 4.0514 VDWAALS = 1.9801
- EELEC = 6.1362 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.91% of List )
- | Other 0.07 (99.09% of List )
- | List time 0.07 ( 0.13% of Nonbo)
- | Short_ene time 52.30 (98.67% of Direc)
- | Other 0.70 ( 1.33% of Direc)
- | Direct Ewald time 53.01 (94.46% of Ewald)
- | Force Adjust 0.09 ( 0.17% of Ewald)
- | Virial junk 0.09 ( 0.17% of Ewald)
- | Start synchronizatio 0.06 ( 0.11% of Ewald)
- | Other 2.86 ( 5.10% of Ewald)
- | Ewald time 56.12 (99.38% of Nonbo)
- | IPS excludes 0.05 ( 0.08% of Nonbo)
- | Other 0.23 ( 0.41% of Nonbo)
- | Nonbond force 56.47 (64.89% of Force)
- | Bond/Angle/Dihedral 30.14 (34.64% of Force)
- | Other 0.41 ( 0.47% of Force)
- | Force time 87.02 (80.40% of Runmd)
- | Shake time 1.60 ( 1.48% of Runmd)
- | Verlet update time 19.32 (17.85% of Runmd)
- | Other 0.29 ( 0.27% of Runmd)
- | Runmd Time 108.23 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 108.24 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 145
- | Highest istack allocated: 29
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 108.23 Per Step(ms) = 0.11
- | ns/day = 1596.63 seconds/ns = 54.11
- | -----------------------------------------------------
- | Job began at 05:33:34.627 on 09/22/2020
- | Setup done at 05:33:34.636 on 09/22/2020
- | Run done at 05:35:22.863 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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