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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 08:32:36
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/3-R4
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACASN-R4.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACASN-R4.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACASN-R4.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 = 08:32:32
- 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 = -67.6563 EKtot = 33.8162 EPtot = -101.4725
- BOND = 1.0386 ANGLE = 4.0940 DIHED = 21.7392
- 1-4 NB = 8.1285 1-4 EEL = 201.8715 VDWAALS = -1.5738
- EELEC = -336.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.789456 1.110756 -3.404365
- | RE_POSITION Moving by 1.310838 -2.651052 0.489150
- | RE_POSITION Moving by 1.908520 -0.311776 0.974913
- | RE_POSITION Moving by -1.427641 1.134841 -0.722985
- | RE_POSITION Moving by -0.865670 -2.267025 -2.630967
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 383.50 PRESS = 0.0
- Etot = -60.5413 EKtot = 35.4369 EPtot = -95.9782
- BOND = 10.0931 ANGLE = 12.7177 DIHED = 39.4553
- 1-4 NB = 8.4647 1-4 EEL = 205.3107 VDWAALS = -3.0101
- EELEC = -369.0096 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.270800 -1.761302 -1.955226
- | RE_POSITION Moving by 0.069974 -0.795812 -0.185855
- | RE_POSITION Moving by -0.366829 0.676437 1.783452
- | RE_POSITION Moving by -1.102948 -2.950953 -0.572655
- | RE_POSITION Moving by -1.596789 -2.243916 -2.929741
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 289.88 PRESS = 0.0
- Etot = -66.6719 EKtot = 26.7864 EPtot = -93.4582
- BOND = 3.9525 ANGLE = 17.7842 DIHED = 38.9397
- 1-4 NB = 9.3162 1-4 EEL = 203.6712 VDWAALS = -0.4547
- EELEC = -366.6675 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.930906 -0.861912 -0.646099
- | RE_POSITION Moving by -0.056391 0.190777 -1.358109
- | RE_POSITION Moving by 1.739132 -0.216866 -0.213987
- | RE_POSITION Moving by 0.154104 1.418710 -0.257422
- | RE_POSITION Moving by 1.192257 3.606505 0.211791
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 254.85 PRESS = 0.0
- Etot = -73.1438 EKtot = 23.5496 EPtot = -96.6934
- BOND = 11.0890 ANGLE = 15.6611 DIHED = 35.7290
- 1-4 NB = 10.0800 1-4 EEL = 201.0805 VDWAALS = -2.0102
- EELEC = -368.3229 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.593833 2.806943 -1.256889
- | RE_POSITION Moving by 0.164649 -0.643791 0.547081
- | RE_POSITION Moving by 1.279289 2.062392 -0.749685
- | RE_POSITION Moving by -0.125766 1.354203 -2.491264
- | RE_POSITION Moving by -1.039170 0.326072 -3.546279
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 323.00 PRESS = 0.0
- Etot = -65.6404 EKtot = 29.8469 EPtot = -95.4873
- BOND = 7.4763 ANGLE = 18.6366 DIHED = 32.1660
- 1-4 NB = 10.6200 1-4 EEL = 203.3452 VDWAALS = -4.4881
- EELEC = -363.2432 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.223610 0.295534 0.419589
- | RE_POSITION Moving by -0.834567 -0.448289 -1.388806
- | RE_POSITION Moving by 0.640320 1.331116 -0.382461
- | RE_POSITION Moving by -0.441344 0.645469 2.011615
- | RE_POSITION Moving by 0.237212 1.511363 -0.184897
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 274.01 PRESS = 0.0
- Etot = -78.2106 EKtot = 25.3195 EPtot = -103.5301
- BOND = 5.8438 ANGLE = 13.1953 DIHED = 37.2285
- 1-4 NB = 8.7237 1-4 EEL = 202.7854 VDWAALS = -1.6245
- EELEC = -369.6824 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.230733 -1.518766 0.458716
- | RE_POSITION Moving by 0.824359 -0.989031 0.744296
- | RE_POSITION Moving by 0.237484 -2.121248 0.929419
- | RE_POSITION Moving by 0.129035 0.264041 0.165869
- | RE_POSITION Moving by 1.756892 1.165708 -4.101959
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 280.94 PRESS = 0.0
- Etot = -69.4349 EKtot = 25.9598 EPtot = -95.3947
- BOND = 6.8247 ANGLE = 16.7110 DIHED = 37.7580
- 1-4 NB = 13.5403 1-4 EEL = 215.5697 VDWAALS = 1.4346
- EELEC = -387.2331 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.456343 2.173772 0.352993
- | RE_POSITION Moving by 0.414352 -1.112719 2.995437
- | RE_POSITION Moving by -0.205592 -0.228193 -1.060580
- | RE_POSITION Moving by 1.227981 3.556612 0.332049
- | RE_POSITION Moving by -0.504606 -0.367775 1.417249
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 363.40 PRESS = 0.0
- Etot = -66.1741 EKtot = 33.5794 EPtot = -99.7535
- BOND = 4.5284 ANGLE = 19.1532 DIHED = 38.5879
- 1-4 NB = 9.3704 1-4 EEL = 202.9753 VDWAALS = -0.7815
- EELEC = -373.5872 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.199702 -0.865947 0.688617
- | RE_POSITION Moving by 0.623525 -0.924306 -1.097068
- | RE_POSITION Moving by -0.604409 -1.759274 0.180074
- | RE_POSITION Moving by -1.395266 -0.124694 0.156253
- | RE_POSITION Moving by 0.956391 0.911692 0.962968
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 317.10 PRESS = 0.0
- Etot = -64.3116 EKtot = 29.3016 EPtot = -93.6132
- BOND = 4.6108 ANGLE = 16.0045 DIHED = 43.1749
- 1-4 NB = 10.1927 1-4 EEL = 204.6991 VDWAALS = -3.0412
- EELEC = -369.2540 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.398943 1.227327 -0.639716
- | RE_POSITION Moving by 2.243931 -1.636619 1.814324
- | RE_POSITION Moving by 2.944612 -1.672087 -1.838804
- | RE_POSITION Moving by -0.902265 1.500012 1.265542
- | RE_POSITION Moving by -1.268965 -0.569239 1.385357
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 305.84 PRESS = 0.0
- Etot = -69.3629 EKtot = 28.2606 EPtot = -97.6235
- BOND = 7.0820 ANGLE = 16.8330 DIHED = 39.4821
- 1-4 NB = 9.3493 1-4 EEL = 201.5202 VDWAALS = -1.4230
- EELEC = -370.4672 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.989361 0.791650 -0.054433
- | RE_POSITION Moving by 1.758321 0.468960 1.370577
- | RE_POSITION Moving by -0.777286 -1.537527 -1.379114
- | RE_POSITION Moving by 0.127877 -0.318615 2.779603
- | RE_POSITION Moving by 2.132146 1.346528 1.006893
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 324.28 PRESS = 0.0
- Etot = -63.8501 EKtot = 29.9648 EPtot = -93.8149
- BOND = 6.8394 ANGLE = 20.7694 DIHED = 36.6407
- 1-4 NB = 9.0031 1-4 EEL = 202.2735 VDWAALS = -5.6148
- EELEC = -363.7262 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.894443 1.792902 0.224528
- | RE_POSITION Moving by 0.182028 -2.068747 0.570050
- | RE_POSITION Moving by -1.261739 -0.199552 0.667364
- | RE_POSITION Moving by -0.164325 0.689344 3.573163
- | RE_POSITION Moving by 0.265574 1.290376 2.613111
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 333.28 PRESS = 0.0
- Etot = -62.0584 EKtot = 30.7969 EPtot = -92.8553
- BOND = 7.0925 ANGLE = 19.3399 DIHED = 36.4332
- 1-4 NB = 9.3205 1-4 EEL = 200.6572 VDWAALS = -1.5180
- EELEC = -364.1806 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.312172 -0.601654 -0.883433
- | RE_POSITION Moving by 0.955625 -1.465450 -2.067039
- | RE_POSITION Moving by 0.732966 -0.170611 0.180114
- | RE_POSITION Moving by 0.601409 1.018964 0.586544
- | RE_POSITION Moving by 0.556153 1.650813 1.123907
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 276.57 PRESS = 0.0
- Etot = -63.1593 EKtot = 25.5566 EPtot = -88.7159
- BOND = 6.9114 ANGLE = 23.8491 DIHED = 39.0315
- 1-4 NB = 9.1760 1-4 EEL = 206.6639 VDWAALS = -0.1427
- EELEC = -374.2050 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.689051 0.970501 3.195580
- | RE_POSITION Moving by 1.021248 -0.125665 -0.329519
- | RE_POSITION Moving by 2.216246 -1.742929 -0.460095
- | RE_POSITION Moving by 0.936411 -2.650184 -2.611660
- | RE_POSITION Moving by 0.756728 0.504798 -1.064768
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 345.30 PRESS = 0.0
- Etot = -60.9494 EKtot = 31.9071 EPtot = -92.8565
- BOND = 7.1685 ANGLE = 20.4838 DIHED = 40.7929
- 1-4 NB = 8.7083 1-4 EEL = 206.9366 VDWAALS = -0.5221
- EELEC = -376.4246 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.232797 1.860176 -1.603347
- | RE_POSITION Moving by -1.206304 0.502353 0.027927
- | RE_POSITION Moving by -2.765848 -2.588521 -1.637621
- | RE_POSITION Moving by -2.673238 -0.455431 -0.540783
- | RE_POSITION Moving by -1.053894 0.351507 0.254992
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 374.16 PRESS = 0.0
- Etot = -61.5896 EKtot = 34.5743 EPtot = -96.1638
- BOND = 7.4002 ANGLE = 17.0917 DIHED = 39.5993
- 1-4 NB = 7.8345 1-4 EEL = 204.8991 VDWAALS = -0.6356
- EELEC = -372.3529 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.924588 -0.793775 0.408296
- | RE_POSITION Moving by -2.071164 -0.565084 -0.235898
- | RE_POSITION Moving by -0.791071 -4.203972 -0.465693
- | RE_POSITION Moving by -0.064119 -2.135575 -1.760222
- | RE_POSITION Moving by 1.533244 0.352105 0.221621
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 310.34 PRESS = 0.0
- Etot = -70.0354 EKtot = 28.6768 EPtot = -98.7122
- BOND = 6.0106 ANGLE = 15.1148 DIHED = 33.6865
- 1-4 NB = 8.8212 1-4 EEL = 203.2349 VDWAALS = -5.1075
- EELEC = -360.4728 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.110934 0.644877 -0.299993
- | RE_POSITION Moving by 1.188859 -1.793722 0.829368
- | RE_POSITION Moving by -0.036936 -0.496613 2.376847
- | RE_POSITION Moving by -0.604097 0.776411 0.399120
- | RE_POSITION Moving by 0.057583 2.141845 -0.281879
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 358.58 PRESS = 0.0
- Etot = -66.2772 EKtot = 33.1346 EPtot = -99.4118
- BOND = 3.4160 ANGLE = 15.5152 DIHED = 35.4310
- 1-4 NB = 9.3987 1-4 EEL = 201.2956 VDWAALS = -3.9994
- EELEC = -360.4689 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.797556 1.276903 0.430858
- | RE_POSITION Moving by -0.704962 -0.235766 -1.285860
- | RE_POSITION Moving by 1.887445 0.370097 -1.443469
- | RE_POSITION Moving by 1.591564 0.325589 -0.372603
- | RE_POSITION Moving by -1.721115 0.800663 -2.514914
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 358.32 PRESS = 0.0
- Etot = -68.9861 EKtot = 33.1107 EPtot = -102.0968
- BOND = 3.9712 ANGLE = 15.3005 DIHED = 36.8499
- 1-4 NB = 10.0800 1-4 EEL = 205.4174 VDWAALS = 0.2955
- EELEC = -374.0112 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.851809 -0.791134 -2.283507
- | RE_POSITION Moving by 0.124411 1.455274 -1.168363
- | RE_POSITION Moving by 1.849332 0.115357 0.576859
- | RE_POSITION Moving by -1.761890 0.463432 -0.241972
- | RE_POSITION Moving by 3.190163 -2.627424 0.849904
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 384.17 PRESS = 0.0
- Etot = -65.1441 EKtot = 35.4987 EPtot = -100.6427
- BOND = 6.7821 ANGLE = 17.2566 DIHED = 37.6190
- 1-4 NB = 7.0450 1-4 EEL = 200.3387 VDWAALS = 5.2864
- EELEC = -374.9705 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.097661 -0.499066 -2.553127
- | RE_POSITION Moving by -1.273638 1.703776 0.963683
- | RE_POSITION Moving by -0.942593 1.692944 0.245766
- | RE_POSITION Moving by -0.021236 -0.475407 -0.281463
- | RE_POSITION Moving by 0.561449 2.316850 -1.040281
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 234.74 PRESS = 0.0
- Etot = -76.2351 EKtot = 21.6909 EPtot = -97.9260
- BOND = 9.4397 ANGLE = 18.4159 DIHED = 35.8425
- 1-4 NB = 10.0464 1-4 EEL = 206.0849 VDWAALS = -3.7711
- EELEC = -373.9844 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.656670 1.744254 0.365820
- | RE_POSITION Moving by 1.806714 2.570269 0.313117
- | RE_POSITION Moving by -2.096378 -0.030699 0.586424
- | RE_POSITION Moving by 0.819089 -0.076463 -0.143640
- | RE_POSITION Moving by 0.075906 -1.340197 -0.747197
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 339.86 PRESS = 0.0
- Etot = -69.0230 EKtot = 31.4044 EPtot = -100.4274
- BOND = 8.3207 ANGLE = 14.2683 DIHED = 35.9940
- 1-4 NB = 7.1040 1-4 EEL = 202.6985 VDWAALS = -4.3359
- EELEC = -364.4771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.484062 -1.351028 3.404190
- | RE_POSITION Moving by -1.834013 -0.143607 -1.084370
- | RE_POSITION Moving by -3.116789 -0.423753 -0.846265
- | RE_POSITION Moving by -4.844927 -1.365047 -1.466367
- | RE_POSITION Moving by -0.331346 -1.517159 0.046289
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 235.37 PRESS = 0.0
- Etot = -76.2119 EKtot = 21.7490 EPtot = -97.9609
- BOND = 5.9221 ANGLE = 16.8599 DIHED = 36.1714
- 1-4 NB = 10.4661 1-4 EEL = 202.9469 VDWAALS = -1.8431
- EELEC = -368.4843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.631922 -1.859411 -2.180695
- | RE_POSITION Moving by 1.632222 0.646203 -1.473227
- | RE_POSITION Moving by -1.291904 0.006445 -0.580518
- | RE_POSITION Moving by 0.765283 1.601154 0.106745
- | RE_POSITION Moving by 2.493931 -0.499891 1.109222
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 241.79 PRESS = 0.0
- Etot = -68.4873 EKtot = 22.3426 EPtot = -90.8299
- BOND = 7.5116 ANGLE = 21.5226 DIHED = 39.0033
- 1-4 NB = 6.9515 1-4 EEL = 206.1790 VDWAALS = -2.8872
- EELEC = -369.1108 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.107405 -0.862290 -1.115672
- | RE_POSITION Moving by -0.738112 1.187327 -2.248200
- | RE_POSITION Moving by -0.610862 0.848032 0.404104
- | RE_POSITION Moving by -0.068815 0.719927 -0.348019
- | RE_POSITION Moving by 0.071811 0.413417 -0.622884
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 237.20 PRESS = 0.0
- Etot = -64.5756 EKtot = 21.9188 EPtot = -86.4944
- BOND = 8.0526 ANGLE = 21.8736 DIHED = 38.6346
- 1-4 NB = 8.6855 1-4 EEL = 210.5023 VDWAALS = -2.4030
- EELEC = -371.8399 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.853065 -2.310552 -1.848225
- | RE_POSITION Moving by -0.068484 1.139190 1.220957
- | RE_POSITION Moving by -0.458762 -1.625865 -1.717754
- | RE_POSITION Moving by 0.975414 0.261042 -0.467290
- | RE_POSITION Moving by -0.621658 -0.884219 -0.222454
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 311.73 PRESS = 0.0
- Etot = -72.3829 EKtot = 28.8050 EPtot = -101.1879
- BOND = 5.8755 ANGLE = 19.2059 DIHED = 36.0459
- 1-4 NB = 9.0215 1-4 EEL = 203.2106 VDWAALS = -3.0844
- EELEC = -371.4628 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.756351 0.216170 1.199046
- | RE_POSITION Moving by 4.345533 -0.526377 -1.515746
- | RE_POSITION Moving by 0.514042 0.880099 -1.706285
- | RE_POSITION Moving by -1.247983 0.448294 -0.677627
- | RE_POSITION Moving by -0.002530 1.939513 -0.803556
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 302.42 PRESS = 0.0
- Etot = -64.6433 EKtot = 27.9446 EPtot = -92.5879
- BOND = 10.6889 ANGLE = 17.7866 DIHED = 38.4669
- 1-4 NB = 6.0702 1-4 EEL = 197.9813 VDWAALS = -3.0420
- EELEC = -360.5398 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.742133 2.349923 -1.317482
- | RE_POSITION Moving by 1.223078 -2.328474 -0.975933
- | RE_POSITION Moving by -0.991580 -1.158079 0.330427
- | RE_POSITION Moving by -1.120453 -0.451076 -0.114113
- | RE_POSITION Moving by 0.587884 -1.307187 0.520713
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 285.27 PRESS = 0.0
- Etot = -71.8879 EKtot = 26.3599 EPtot = -98.2478
- BOND = 5.8482 ANGLE = 16.1080 DIHED = 38.7701
- 1-4 NB = 8.4120 1-4 EEL = 204.8361 VDWAALS = -3.6877
- EELEC = -368.5346 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.654574 2.087965 0.347886
- | RE_POSITION Moving by -0.481528 0.113054 3.739182
- | RE_POSITION Moving by -2.216981 0.940063 1.091005
- | RE_POSITION Moving by 2.679087 1.424171 1.431494
- | RE_POSITION Moving by -0.957323 -0.378588 0.137772
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 324.92 PRESS = 0.0
- Etot = -67.9889 EKtot = 30.0241 EPtot = -98.0130
- BOND = 8.7715 ANGLE = 16.7377 DIHED = 37.3180
- 1-4 NB = 8.4257 1-4 EEL = 200.1241 VDWAALS = -0.9785
- EELEC = -368.4116 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.321776 0.726524 0.746842
- | RE_POSITION Moving by 1.067231 -1.263938 -0.836837
- | RE_POSITION Moving by -1.043918 -0.088724 0.429380
- | RE_POSITION Moving by -1.910085 -0.075994 -0.336847
- | RE_POSITION Moving by -0.831535 0.899536 0.459322
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 289.21 PRESS = 0.0
- Etot = -67.4246 EKtot = 26.7247 EPtot = -94.1492
- BOND = 8.2066 ANGLE = 14.7769 DIHED = 40.7799
- 1-4 NB = 8.8742 1-4 EEL = 206.1760 VDWAALS = -2.5802
- EELEC = -370.3825 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.210145 0.752743 0.130429
- | RE_POSITION Moving by -0.317282 0.783229 2.286911
- | RE_POSITION Moving by 0.893721 0.693687 1.769699
- | RE_POSITION Moving by -1.879283 -0.491962 -1.504923
- | RE_POSITION Moving by -1.461460 1.642966 -1.375119
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 252.27 PRESS = 0.0
- Etot = -69.9043 EKtot = 23.3106 EPtot = -93.2150
- BOND = 7.1592 ANGLE = 17.1692 DIHED = 46.6251
- 1-4 NB = 7.8963 1-4 EEL = 199.2247 VDWAALS = 1.4410
- EELEC = -372.7306 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.771000 -1.676953 0.792215
- | RE_POSITION Moving by 3.147974 -0.383232 -0.225062
- | RE_POSITION Moving by 0.571677 -0.153053 -0.382052
- | RE_POSITION Moving by 1.736495 -1.353677 -2.443684
- | RE_POSITION Moving by -1.347466 1.179326 -0.045528
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 356.07 PRESS = 0.0
- Etot = -60.1572 EKtot = 32.9023 EPtot = -93.0594
- BOND = 7.2188 ANGLE = 24.8410 DIHED = 36.1282
- 1-4 NB = 8.0852 1-4 EEL = 204.3557 VDWAALS = -1.8775
- EELEC = -371.8109 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.210683 0.296924 -0.578845
- | RE_POSITION Moving by -0.634160 0.641441 1.328216
- | RE_POSITION Moving by -1.846829 -0.890542 1.296769
- | RE_POSITION Moving by 0.357836 1.961965 0.134665
- | RE_POSITION Moving by 1.456810 2.325330 -3.555595
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 311.57 PRESS = 0.0
- Etot = -67.0769 EKtot = 28.7905 EPtot = -95.8674
- BOND = 8.5659 ANGLE = 17.0552 DIHED = 42.5888
- 1-4 NB = 7.5197 1-4 EEL = 205.1890 VDWAALS = -0.5334
- EELEC = -376.2526 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.753707 0.989484 -4.306109
- | RE_POSITION Moving by 0.291159 -1.592577 -0.218123
- | RE_POSITION Moving by -1.403983 -1.170094 0.535170
- | RE_POSITION Moving by -0.124090 -1.298221 0.286089
- | RE_POSITION Moving by 2.146628 -2.238808 -0.901190
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 336.00 PRESS = 0.0
- Etot = -75.0122 EKtot = 31.0476 EPtot = -106.0598
- BOND = 3.7212 ANGLE = 15.1386 DIHED = 36.9182
- 1-4 NB = 7.9757 1-4 EEL = 202.4748 VDWAALS = -2.7127
- EELEC = -369.5756 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.407928 -0.152959 -0.630842
- | RE_POSITION Moving by -2.655150 0.201756 1.538243
- | RE_POSITION Moving by -1.919486 0.019388 2.486551
- | RE_POSITION Moving by -2.364436 -1.158239 1.094133
- | RE_POSITION Moving by -3.075471 0.812143 0.957129
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 285.41 PRESS = 0.0
- Etot = -74.4054 EKtot = 26.3728 EPtot = -100.7783
- BOND = 6.1906 ANGLE = 13.5548 DIHED = 39.0450
- 1-4 NB = 7.3693 1-4 EEL = 199.1554 VDWAALS = -5.3718
- EELEC = -360.7215 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.268986 -1.937133 0.615166
- | RE_POSITION Moving by -0.146025 0.038149 -1.207420
- | RE_POSITION Moving by 2.306098 -3.664992 0.269745
- | RE_POSITION Moving by 1.851735 0.905763 0.002251
- | RE_POSITION Moving by -0.951803 0.264844 0.616574
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 295.01 PRESS = 0.0
- Etot = -74.3455 EKtot = 27.2604 EPtot = -101.6058
- BOND = 8.2802 ANGLE = 15.3406 DIHED = 36.2155
- 1-4 NB = 9.6722 1-4 EEL = 202.4327 VDWAALS = 0.0166
- EELEC = -373.5637 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.661940 -2.780153 -2.033860
- | RE_POSITION Moving by 1.322613 -0.977698 0.818364
- | RE_POSITION Moving by 0.738422 -1.315814 -0.382121
- | RE_POSITION Moving by 0.557936 1.664636 1.434820
- | RE_POSITION Moving by 1.205221 0.216830 0.338197
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 270.67 PRESS = 0.0
- Etot = -72.1793 EKtot = 25.0108 EPtot = -97.1901
- BOND = 6.5209 ANGLE = 19.0879 DIHED = 39.2286
- 1-4 NB = 9.1746 1-4 EEL = 201.3097 VDWAALS = -2.0690
- EELEC = -370.4428 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.179701 1.535054 -1.439180
- | RE_POSITION Moving by 1.856179 -2.287126 -1.140737
- | RE_POSITION Moving by 0.307121 -0.722008 0.531833
- | RE_POSITION Moving by 1.216449 0.440399 0.641986
- | RE_POSITION Moving by 0.482291 -0.668506 2.366164
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 239.51 PRESS = 0.0
- Etot = -75.6648 EKtot = 22.1318 EPtot = -97.7966
- BOND = 6.3388 ANGLE = 15.5464 DIHED = 37.1036
- 1-4 NB = 10.8609 1-4 EEL = 204.2979 VDWAALS = 0.5287
- EELEC = -372.4728 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.112009 1.522697 -0.561360
- | RE_POSITION Moving by -1.038818 2.554032 1.359482
- | RE_POSITION Moving by -1.784769 2.371812 -1.238668
- | RE_POSITION Moving by -2.517750 -0.499074 -1.185897
- | RE_POSITION Moving by 1.061242 -0.113638 -2.639928
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 243.69 PRESS = 0.0
- Etot = -76.4327 EKtot = 22.5182 EPtot = -98.9509
- BOND = 3.5864 ANGLE = 15.9173 DIHED = 38.9134
- 1-4 NB = 10.4446 1-4 EEL = 201.1557 VDWAALS = -0.7146
- EELEC = -368.2537 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.865680 -2.118331 0.411214
- | RE_POSITION Moving by 0.713700 -0.803790 -0.726030
- | RE_POSITION Moving by 1.614987 -2.371606 2.464489
- | RE_POSITION Moving by -0.945633 0.258747 -1.675276
- | RE_POSITION Moving by 0.283119 -0.144079 1.075408
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 324.73 PRESS = 0.0
- Etot = -60.7957 EKtot = 30.0065 EPtot = -90.8023
- BOND = 7.1747 ANGLE = 14.5362 DIHED = 36.0099
- 1-4 NB = 8.2393 1-4 EEL = 196.2003 VDWAALS = -3.1233
- EELEC = -349.8394 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.650632 -2.096374 1.579122
- | RE_POSITION Moving by 0.480295 -0.778884 -1.604682
- | RE_POSITION Moving by -1.058243 0.331846 0.439264
- | RE_POSITION Moving by -1.276297 -2.124377 0.269289
- | RE_POSITION Moving by -1.614189 -1.182225 1.070681
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 339.31 PRESS = 0.0
- Etot = -57.9415 EKtot = 31.3542 EPtot = -89.2957
- BOND = 11.7631 ANGLE = 20.8320 DIHED = 38.5432
- 1-4 NB = 8.2296 1-4 EEL = 195.2372 VDWAALS = 0.4700
- EELEC = -364.3709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.182927 -1.848970 -0.349781
- | RE_POSITION Moving by -1.331858 1.364146 0.343058
- | RE_POSITION Moving by -2.422370 0.338223 1.400429
- | RE_POSITION Moving by 0.391589 0.746737 0.336061
- | RE_POSITION Moving by -1.199213 -0.730816 -1.317095
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 301.64 PRESS = 0.0
- Etot = -62.5409 EKtot = 27.8726 EPtot = -90.4136
- BOND = 9.2783 ANGLE = 20.5788 DIHED = 36.5844
- 1-4 NB = 9.5928 1-4 EEL = 200.3035 VDWAALS = -3.8561
- EELEC = -362.8953 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.659487 -2.956804 1.159577
- | RE_POSITION Moving by 1.311030 -1.393605 0.462177
- | RE_POSITION Moving by -0.906333 0.086178 1.746414
- | RE_POSITION Moving by 0.076912 0.115286 2.148938
- | RE_POSITION Moving by 0.342676 -1.895366 -1.424281
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 351.70 PRESS = 0.0
- Etot = -62.3126 EKtot = 32.4988 EPtot = -94.8115
- BOND = 6.9620 ANGLE = 23.0366 DIHED = 34.9560
- 1-4 NB = 7.6670 1-4 EEL = 202.8002 VDWAALS = -4.7915
- EELEC = -365.4417 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.342140 -4.742317 1.844308
- | RE_POSITION Moving by 1.060449 -1.835351 0.849017
- | RE_POSITION Moving by 1.497556 0.885547 0.396916
- | RE_POSITION Moving by -1.287439 0.521335 -0.411038
- | RE_POSITION Moving by 0.695515 0.129975 -1.613371
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 319.15 PRESS = 0.0
- Etot = -69.5197 EKtot = 29.4911 EPtot = -99.0108
- BOND = 6.1575 ANGLE = 17.1780 DIHED = 35.8340
- 1-4 NB = 10.8595 1-4 EEL = 202.1989 VDWAALS = 3.0308
- EELEC = -374.2694 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.800385 0.237810 0.951805
- | RE_POSITION Moving by -1.272083 -1.192098 0.350674
- | RE_POSITION Moving by 0.356717 0.214485 1.109424
- | RE_POSITION Moving by 1.213831 -0.240313 0.265872
- | RE_POSITION Moving by 2.253541 0.898320 -2.559331
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 265.37 PRESS = 0.0
- Etot = -70.6265 EKtot = 24.5214 EPtot = -95.1479
- BOND = 10.9401 ANGLE = 17.4467 DIHED = 39.1497
- 1-4 NB = 7.8939 1-4 EEL = 201.3209 VDWAALS = -1.2899
- EELEC = -370.6092 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.623488 -1.882004 0.072961
- | RE_POSITION Moving by -2.674122 -1.823247 -0.738270
- | RE_POSITION Moving by -3.241960 0.914013 0.105905
- | RE_POSITION Moving by 2.516836 2.034393 -0.464974
- | RE_POSITION Moving by 1.927035 0.949579 -0.337680
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 287.79 PRESS = 0.0
- Etot = -71.1091 EKtot = 26.5933 EPtot = -97.7025
- BOND = 5.9325 ANGLE = 21.2811 DIHED = 36.2402
- 1-4 NB = 7.7735 1-4 EEL = 202.3618 VDWAALS = -0.5888
- EELEC = -370.7027 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.024471 -0.615845 2.237897
- | RE_POSITION Moving by 1.244717 -1.827934 0.322818
- | RE_POSITION Moving by 3.829502 0.158534 -0.769686
- | RE_POSITION Moving by -0.620962 0.562710 0.859987
- | RE_POSITION Moving by -1.658646 0.620716 1.258722
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 311.39 PRESS = 0.0
- Etot = -72.5355 EKtot = 28.7734 EPtot = -101.3089
- BOND = 6.1264 ANGLE = 15.1370 DIHED = 40.4629
- 1-4 NB = 8.8897 1-4 EEL = 206.7775 VDWAALS = -3.4779
- EELEC = -375.2245 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.672421 2.002051 0.940184
- | RE_POSITION Moving by 1.908647 -0.307466 -0.195678
- | RE_POSITION Moving by 0.277661 -2.209085 -1.860692
- | RE_POSITION Moving by -0.005991 -0.544671 -0.991577
- | RE_POSITION Moving by 1.543116 1.169458 0.020580
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 367.46 PRESS = 0.0
- Etot = -69.2884 EKtot = 33.9548 EPtot = -103.2432
- BOND = 4.4013 ANGLE = 15.0060 DIHED = 37.5188
- 1-4 NB = 8.7591 1-4 EEL = 198.8845 VDWAALS = -2.8348
- EELEC = -364.9782 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.149125 2.051697 -1.574474
- | RE_POSITION Moving by 0.779684 0.486930 -2.096508
- | RE_POSITION Moving by 1.765850 -0.411003 -0.545014
- | RE_POSITION Moving by -0.931465 2.239059 0.602638
- | RE_POSITION Moving by -2.039844 -0.047256 -0.377885
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 258.84 PRESS = 0.0
- Etot = -74.7768 EKtot = 23.9178 EPtot = -98.6946
- BOND = 4.4989 ANGLE = 19.5166 DIHED = 38.0616
- 1-4 NB = 9.4298 1-4 EEL = 207.6335 VDWAALS = -0.7024
- EELEC = -377.1326 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.532771 -0.184637 -1.918782
- | RE_POSITION Moving by 0.673546 1.035022 -1.414184
- | RE_POSITION Moving by 0.954757 -0.048468 1.272256
- | RE_POSITION Moving by 0.875262 0.067894 -0.462140
- | RE_POSITION Moving by 1.379060 0.463334 1.956683
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 253.47 PRESS = 0.0
- Etot = -77.1453 EKtot = 23.4220 EPtot = -100.5674
- BOND = 6.3557 ANGLE = 13.0074 DIHED = 37.6709
- 1-4 NB = 10.0090 1-4 EEL = 209.3024 VDWAALS = 0.9101
- EELEC = -377.8229 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.506150 0.462386 -0.888594
- | RE_POSITION Moving by 3.195126 -1.101549 -0.877100
- | RE_POSITION Moving by 1.816274 -0.926629 -0.256235
- | RE_POSITION Moving by -1.744621 -1.145405 1.580717
- | RE_POSITION Moving by 1.301009 -1.006660 0.510769
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 323.34 PRESS = 0.0
- Etot = -60.9563 EKtot = 29.8777 EPtot = -90.8341
- BOND = 6.1140 ANGLE = 20.3905 DIHED = 39.5429
- 1-4 NB = 10.3697 1-4 EEL = 200.4753 VDWAALS = -3.2526
- EELEC = -364.4738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.126994 0.497167 -3.229970
- | RE_POSITION Moving by -0.147656 1.225552 -1.974460
- | RE_POSITION Moving by -0.197844 -0.361616 -0.060381
- | RE_POSITION Moving by 2.728369 -0.780410 -1.336283
- | RE_POSITION Moving by -0.927902 -2.279828 1.514814
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 367.66 PRESS = 0.0
- Etot = -59.5998 EKtot = 33.9734 EPtot = -93.5732
- BOND = 6.3917 ANGLE = 17.0441 DIHED = 28.9581
- 1-4 NB = 9.4228 1-4 EEL = 202.6840 VDWAALS = -2.1234
- EELEC = -355.9505 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.137896 -2.117927 -0.770647
- | RE_POSITION Moving by -0.379488 -1.010463 0.733067
- | RE_POSITION Moving by -0.749410 0.288922 0.045183
- | RE_POSITION Moving by 0.729911 1.020355 -1.617291
- | RE_POSITION Moving by -0.734111 0.889904 -1.117294
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 271.40 PRESS = 0.0
- Etot = -72.3780 EKtot = 25.0789 EPtot = -97.4569
- BOND = 5.3992 ANGLE = 15.2902 DIHED = 34.1173
- 1-4 NB = 7.8359 1-4 EEL = 191.5261 VDWAALS = 0.2497
- EELEC = -351.8753 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.044478 -0.484933 -1.616800
- | RE_POSITION Moving by 1.683652 -1.596756 1.837043
- | RE_POSITION Moving by 0.825258 0.353951 -0.971985
- | RE_POSITION Moving by 3.208415 1.493491 1.787858
- | RE_POSITION Moving by -1.268062 1.251450 2.758116
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 280.27 PRESS = 0.0
- Etot = -69.6871 EKtot = 25.8980 EPtot = -95.5851
- BOND = 7.1818 ANGLE = 20.4553 DIHED = 38.9395
- 1-4 NB = 8.4620 1-4 EEL = 204.3118 VDWAALS = -2.8256
- EELEC = -372.1099 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.106376 -4.310469 1.186021
- | RE_POSITION Moving by -0.888626 -3.652274 0.452343
- | RE_POSITION Moving by -3.211124 -3.448049 0.466631
- | RE_POSITION Moving by -0.370806 0.368977 -0.373352
- | RE_POSITION Moving by -2.094969 -0.884541 0.252111
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 343.06 PRESS = 0.0
- Etot = -68.8665 EKtot = 31.7007 EPtot = -100.5671
- BOND = 5.7278 ANGLE = 15.3684 DIHED = 36.0405
- 1-4 NB = 7.5538 1-4 EEL = 205.1720 VDWAALS = -2.0626
- EELEC = -368.3671 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.170676 -0.238773 -1.849958
- | RE_POSITION Moving by 0.811082 0.459450 -2.649916
- | RE_POSITION Moving by 2.377243 -1.019569 -0.966799
- | RE_POSITION Moving by 1.848412 0.880374 -1.432624
- | RE_POSITION Moving by -0.554094 -0.456057 0.846736
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 336.03 PRESS = 0.0
- Etot = -67.6646 EKtot = 31.0510 EPtot = -98.7156
- BOND = 5.3656 ANGLE = 16.7483 DIHED = 34.3162
- 1-4 NB = 9.8259 1-4 EEL = 201.8762 VDWAALS = 1.2179
- EELEC = -368.0657 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.403656 -0.988691 1.667191
- | RE_POSITION Moving by 0.554343 -2.049691 -0.588693
- | RE_POSITION Moving by 0.652171 -1.596513 1.422091
- | RE_POSITION Moving by 1.668358 -0.241986 0.724708
- | RE_POSITION Moving by -0.888558 1.223860 2.139740
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 262.33 PRESS = 0.0
- Etot = -71.4658 EKtot = 24.2405 EPtot = -95.7063
- BOND = 10.9325 ANGLE = 19.8183 DIHED = 33.3047
- 1-4 NB = 8.4691 1-4 EEL = 200.2814 VDWAALS = -4.9750
- EELEC = -363.5373 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.385282 0.028208 1.682178
- | RE_POSITION Moving by -1.411345 -1.067130 -1.141350
- | RE_POSITION Moving by 0.161827 0.874536 1.466415
- | RE_POSITION Moving by 3.075102 0.480436 2.451815
- | RE_POSITION Moving by 0.849325 -2.716722 0.339692
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 303.61 PRESS = 0.0
- Etot = -68.7246 EKtot = 28.0547 EPtot = -96.7793
- BOND = 6.4078 ANGLE = 19.6971 DIHED = 34.9453
- 1-4 NB = 10.2318 1-4 EEL = 207.3001 VDWAALS = 1.9103
- EELEC = -377.2717 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.304828 -2.820721 0.161100
- | RE_POSITION Moving by -0.560305 -2.842401 -1.157078
- | RE_POSITION Moving by 0.813735 1.520633 -3.589446
- | RE_POSITION Moving by 1.822141 -0.115182 -2.351156
- | RE_POSITION Moving by 2.463594 -1.512289 -0.579824
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 269.37 PRESS = 0.0
- Etot = -70.1766 EKtot = 24.8908 EPtot = -95.0675
- BOND = 6.2671 ANGLE = 18.1224 DIHED = 34.3088
- 1-4 NB = 10.4405 1-4 EEL = 202.9961 VDWAALS = -3.5844
- EELEC = -363.6179 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.467987 -0.825937 0.438630
- | RE_POSITION Moving by -0.670453 0.067277 0.143864
- | RE_POSITION Moving by -2.322659 1.789334 0.761676
- | RE_POSITION Moving by -0.238158 0.846819 1.006027
- | RE_POSITION Moving by 1.681118 1.313781 -0.465956
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 372.02 PRESS = 0.0
- Etot = -63.0601 EKtot = 34.3764 EPtot = -97.4364
- BOND = 4.2569 ANGLE = 20.4756 DIHED = 39.0838
- 1-4 NB = 8.7651 1-4 EEL = 197.9978 VDWAALS = -0.9036
- EELEC = -367.1120 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.043102 -0.777632 2.380439
- | RE_POSITION Moving by 0.568611 0.863103 -0.911624
- | RE_POSITION Moving by -1.136169 0.212416 0.961071
- | RE_POSITION Moving by 0.132770 1.572533 0.147065
- | RE_POSITION Moving by 1.411539 -1.255606 0.951451
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 227.86 PRESS = 0.0
- Etot = -73.2222 EKtot = 21.0557 EPtot = -94.2779
- BOND = 3.8862 ANGLE = 26.3409 DIHED = 36.8449
- 1-4 NB = 7.8746 1-4 EEL = 201.8220 VDWAALS = -1.4213
- EELEC = -369.6252 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.027698 -0.809658 1.239006
- | RE_POSITION Moving by -0.568769 0.237949 -3.725506
- | RE_POSITION Moving by -3.176709 0.509375 -0.857657
- | RE_POSITION Moving by -0.298204 -0.262506 0.715475
- | RE_POSITION Moving by -1.026381 1.780518 1.050344
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 310.97 PRESS = 0.0
- Etot = -67.7133 EKtot = 28.7354 EPtot = -96.4487
- BOND = 3.2889 ANGLE = 18.2203 DIHED = 39.7834
- 1-4 NB = 8.2866 1-4 EEL = 201.7807 VDWAALS = -1.8303
- EELEC = -365.9781 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.443175 -0.590396 -0.065384
- | RE_POSITION Moving by 1.130729 -1.480970 0.259078
- | RE_POSITION Moving by -0.092617 -1.241917 0.428398
- | RE_POSITION Moving by -0.007980 -1.004237 0.293421
- | RE_POSITION Moving by -0.475341 -0.158285 0.512419
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 244.90 PRESS = 0.0
- Etot = -72.0554 EKtot = 22.6302 EPtot = -94.6856
- BOND = 6.4033 ANGLE = 21.2833 DIHED = 38.9175
- 1-4 NB = 8.6220 1-4 EEL = 205.6179 VDWAALS = -1.2202
- EELEC = -374.3095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.358103 -0.378101 0.483208
- | RE_POSITION Moving by 1.075519 0.299208 1.057683
- | RE_POSITION Moving by -2.056651 1.577618 0.695373
- | RE_POSITION Moving by -1.232424 -1.092566 -0.584025
- | RE_POSITION Moving by -1.325028 -0.194088 3.491970
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 342.89 PRESS = 0.0
- Etot = -66.1976 EKtot = 31.6848 EPtot = -97.8823
- BOND = 6.6268 ANGLE = 16.0026 DIHED = 36.7202
- 1-4 NB = 9.5112 1-4 EEL = 206.1822 VDWAALS = -2.6592
- EELEC = -370.2662 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.349723 -1.846735 1.041643
- | RE_POSITION Moving by -0.361314 2.034080 -0.405656
- | RE_POSITION Moving by -1.944873 0.481209 -1.969124
- | RE_POSITION Moving by 1.633726 -1.731828 0.356706
- | RE_POSITION Moving by 2.243827 -1.217309 -0.560909
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 253.01 PRESS = 0.0
- Etot = -74.9823 EKtot = 23.3791 EPtot = -98.3613
- BOND = 6.7389 ANGLE = 11.5243 DIHED = 37.8852
- 1-4 NB = 10.8218 1-4 EEL = 203.8118 VDWAALS = -2.3639
- EELEC = -366.7794 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.254587 1.988846 -1.045310
- | RE_POSITION Moving by 3.155875 0.100445 0.797742
- | RE_POSITION Moving by 0.696019 -0.912037 -1.897855
- | RE_POSITION Moving by -0.763820 -2.748558 -0.258212
- | RE_POSITION Moving by -1.744549 -0.335753 1.769170
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 260.49 PRESS = 0.0
- Etot = -75.4450 EKtot = 24.0708 EPtot = -99.5158
- BOND = 5.6170 ANGLE = 16.0105 DIHED = 38.8338
- 1-4 NB = 7.8692 1-4 EEL = 206.3104 VDWAALS = -4.6412
- EELEC = -369.5154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.152119 0.344940 -1.607890
- | RE_POSITION Moving by 1.954343 0.828847 -0.533525
- | RE_POSITION Moving by -1.007179 2.909374 -0.955475
- | RE_POSITION Moving by -2.240555 -0.331952 -0.843319
- | RE_POSITION Moving by -2.098135 -0.362538 2.355145
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 286.56 PRESS = 0.0
- Etot = -62.9374 EKtot = 26.4792 EPtot = -89.4166
- BOND = 4.0361 ANGLE = 24.1391 DIHED = 38.1830
- 1-4 NB = 7.6088 1-4 EEL = 201.7502 VDWAALS = -3.7103
- EELEC = -361.4235 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.964216 -0.767893 -1.341084
- | RE_POSITION Moving by 1.086107 -0.414626 -0.818562
- | RE_POSITION Moving by 0.085704 1.293905 1.122732
- | RE_POSITION Moving by 0.527527 -0.664765 1.062688
- | RE_POSITION Moving by -0.025689 -1.592060 -0.623230
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 243.75 PRESS = 0.0
- Etot = -68.5641 EKtot = 22.5240 EPtot = -91.0880
- BOND = 6.7458 ANGLE = 16.3693 DIHED = 35.2293
- 1-4 NB = 10.6838 1-4 EEL = 206.4833 VDWAALS = 2.6060
- EELEC = -369.2056 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.004633 0.913605 -0.526154
- | RE_POSITION Moving by 0.290985 1.143339 0.776759
- | RE_POSITION Moving by 2.003273 0.524863 0.808440
- | RE_POSITION Moving by 0.079200 0.429106 -0.509654
- | RE_POSITION Moving by -1.592419 0.469058 0.859705
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 321.58 PRESS = 0.0
- Etot = -63.0829 EKtot = 29.7159 EPtot = -92.7988
- BOND = 7.4770 ANGLE = 22.7745 DIHED = 39.6729
- 1-4 NB = 8.2231 1-4 EEL = 198.5561 VDWAALS = 1.7052
- EELEC = -371.2076 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.952939 -1.698899 1.074501
- | RE_POSITION Moving by -0.510241 -0.877991 1.485717
- | RE_POSITION Moving by -2.736822 0.004310 -0.451182
- | RE_POSITION Moving by -1.873912 2.034844 -0.218824
- | RE_POSITION Moving by -0.771873 1.184956 -1.063785
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 440.47 PRESS = 0.0
- Etot = -52.4400 EKtot = 40.7012 EPtot = -93.1412
- BOND = 3.8896 ANGLE = 18.1234 DIHED = 40.5563
- 1-4 NB = 9.0105 1-4 EEL = 202.6578 VDWAALS = -2.8379
- EELEC = -364.5409 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.866329 2.718773 0.592664
- | RE_POSITION Moving by -3.669665 -0.563734 0.060505
- | RE_POSITION Moving by -1.300482 0.779708 -2.539708
- | RE_POSITION Moving by 2.171315 1.211543 -3.877574
- | RE_POSITION Moving by -1.687537 1.667088 -2.687328
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 344.74 PRESS = 0.0
- Etot = -59.8252 EKtot = 31.8555 EPtot = -91.6807
- BOND = 5.0138 ANGLE = 20.0665 DIHED = 43.8521
- 1-4 NB = 7.5793 1-4 EEL = 196.7019 VDWAALS = 3.2333
- EELEC = -368.1276 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.635669 -2.317398 0.224153
- | RE_POSITION Moving by -2.288723 1.920113 -0.671958
- | RE_POSITION Moving by -1.410832 1.261273 -1.370808
- | RE_POSITION Moving by 0.835515 -1.245061 -1.382793
- | RE_POSITION Moving by -0.959341 2.903840 -1.960118
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 300.78 PRESS = 0.0
- Etot = -74.1924 EKtot = 27.7931 EPtot = -101.9854
- BOND = 8.0495 ANGLE = 11.0949 DIHED = 35.6120
- 1-4 NB = 9.8325 1-4 EEL = 209.2093 VDWAALS = -2.5979
- EELEC = -373.1856 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.979581 0.457403 -1.206662
- | RE_POSITION Moving by -1.698415 -2.043277 1.202441
- | RE_POSITION Moving by -1.584148 -0.598772 -0.039215
- | RE_POSITION Moving by -0.218908 1.297515 -1.114855
- | RE_POSITION Moving by -0.409113 -1.137104 0.055261
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 287.69 PRESS = 0.0
- Etot = -72.9950 EKtot = 26.5841 EPtot = -99.5791
- BOND = 3.0644 ANGLE = 22.9120 DIHED = 34.8511
- 1-4 NB = 8.2719 1-4 EEL = 200.8368 VDWAALS = -2.6532
- EELEC = -366.8621 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.837913 -0.925365 0.636593
- | RE_POSITION Moving by -2.764131 -0.614267 1.275663
- | RE_POSITION Moving by -0.923570 -0.348966 0.170105
- | RE_POSITION Moving by -1.308844 -3.147591 -0.041454
- | RE_POSITION Moving by -0.692215 0.261477 1.318587
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 266.51 PRESS = 0.0
- Etot = -66.5321 EKtot = 24.6264 EPtot = -91.1586
- BOND = 13.9901 ANGLE = 22.7023 DIHED = 35.6281
- 1-4 NB = 7.4262 1-4 EEL = 198.6837 VDWAALS = -0.4289
- EELEC = -369.1602 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.141206 -0.284274 -1.918756
- | RE_POSITION Moving by 3.046108 -0.178910 -3.145247
- | RE_POSITION Moving by 2.520395 -0.660696 -1.485848
- | RE_POSITION Moving by -0.406898 1.414932 -0.390825
- | RE_POSITION Moving by -1.576207 0.398475 -0.758974
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 339.73 PRESS = 0.0
- Etot = -67.1587 EKtot = 31.3928 EPtot = -98.5515
- BOND = 6.6946 ANGLE = 18.2282 DIHED = 36.8335
- 1-4 NB = 9.2867 1-4 EEL = 199.0784 VDWAALS = 2.2625
- EELEC = -370.9354 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.203217 1.276823 -0.430381
- | RE_POSITION Moving by -0.709993 0.840331 1.496200
- | RE_POSITION Moving by -1.233414 0.595199 3.128537
- | RE_POSITION Moving by -0.177603 -0.220389 1.086942
- | RE_POSITION Moving by -0.629106 1.127547 1.729388
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 345.02 PRESS = 0.0
- Etot = -64.5106 EKtot = 31.8814 EPtot = -96.3920
- BOND = 3.3856 ANGLE = 15.6520 DIHED = 37.5101
- 1-4 NB = 10.1835 1-4 EEL = 208.0125 VDWAALS = -3.2589
- EELEC = -367.8768 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.534594 1.759422 1.335095
- | RE_POSITION Moving by 1.730075 -1.316397 1.470081
- | RE_POSITION Moving by 1.501201 -1.585997 0.437587
- | RE_POSITION Moving by 2.371153 0.273214 1.483136
- | RE_POSITION Moving by 1.674937 -0.392246 2.084813
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 332.00 PRESS = 0.0
- Etot = -67.3089 EKtot = 30.6786 EPtot = -97.9875
- BOND = 4.7538 ANGLE = 17.7833 DIHED = 33.8948
- 1-4 NB = 10.8339 1-4 EEL = 199.5733 VDWAALS = -1.2642
- EELEC = -363.5623 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.909601 -1.896424 0.900296
- | RE_POSITION Moving by 0.603634 0.026376 1.051690
- | RE_POSITION Moving by 0.700110 -0.816374 0.821153
- | RE_POSITION Moving by 1.406363 1.824520 -1.246333
- | RE_POSITION Moving by 0.434304 -0.186311 -0.002059
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 360.54 PRESS = 0.0
- Etot = -65.2303 EKtot = 33.3157 EPtot = -98.5460
- BOND = 4.9065 ANGLE = 21.3384 DIHED = 36.5832
- 1-4 NB = 8.2337 1-4 EEL = 198.9551 VDWAALS = -1.0635
- EELEC = -367.4993 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.630846 -1.805361 1.470460
- | RE_POSITION Moving by -3.708720 -1.412499 1.660527
- | RE_POSITION Moving by -0.495152 0.470793 -0.843359
- | RE_POSITION Moving by -0.123695 2.869480 1.312281
- | RE_POSITION Moving by 0.342769 2.592629 2.280774
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 299.00 PRESS = 0.0
- Etot = -73.5559 EKtot = 27.6290 EPtot = -101.1849
- BOND = 6.4697 ANGLE = 14.7523 DIHED = 32.6550
- 1-4 NB = 9.3305 1-4 EEL = 199.7429 VDWAALS = -0.4499
- EELEC = -363.6854 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.953626 0.436855 1.030528
- | RE_POSITION Moving by -1.914767 -0.504014 0.126691
- | RE_POSITION Moving by -3.029772 0.917151 2.117356
- | RE_POSITION Moving by -0.563754 0.490599 0.652136
- | RE_POSITION Moving by 1.734717 -1.939130 -0.183205
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 261.89 PRESS = 0.0
- Etot = -73.9968 EKtot = 24.1998 EPtot = -98.1967
- BOND = 4.6534 ANGLE = 18.1755 DIHED = 37.3003
- 1-4 NB = 8.3182 1-4 EEL = 202.4107 VDWAALS = -4.7621
- EELEC = -364.2926 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.699594 2.133592 0.706110
- | RE_POSITION Moving by -2.350789 1.307463 -0.424214
- | RE_POSITION Moving by 1.700079 -0.443401 -2.004249
- | RE_POSITION Moving by -0.979829 -1.260560 -1.036312
- | RE_POSITION Moving by 0.543195 -0.790731 0.649474
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 310.54 PRESS = 0.0
- Etot = -62.0516 EKtot = 28.6953 EPtot = -90.7469
- BOND = 5.4782 ANGLE = 24.2261 DIHED = 39.8309
- 1-4 NB = 11.6461 1-4 EEL = 208.9540 VDWAALS = -0.6435
- EELEC = -380.2388 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.733547 -1.837363 1.157929
- | RE_POSITION Moving by -1.933745 0.200064 1.502835
- | RE_POSITION Moving by -0.501311 -0.436063 3.109464
- | RE_POSITION Moving by 1.933873 3.702222 1.205193
- | RE_POSITION Moving by 0.324235 2.034656 0.684615
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 338.35 PRESS = 0.0
- Etot = -57.8633 EKtot = 31.2651 EPtot = -89.1284
- BOND = 10.7139 ANGLE = 14.8286 DIHED = 39.5538
- 1-4 NB = 9.6965 1-4 EEL = 199.0893 VDWAALS = -4.2708
- EELEC = -358.7397 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.571335 -2.009853 2.014478
- | RE_POSITION Moving by 0.853073 -6.291190 -0.022136
- | RE_POSITION Moving by -0.490028 -2.566008 -2.171017
- | RE_POSITION Moving by 0.457683 0.182118 0.563007
- | RE_POSITION Moving by 0.486221 -2.863886 -1.479231
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 224.19 PRESS = 0.0
- Etot = -79.8152 EKtot = 20.7165 EPtot = -100.5317
- BOND = 4.0800 ANGLE = 15.0138 DIHED = 43.0786
- 1-4 NB = 5.1591 1-4 EEL = 200.1393 VDWAALS = -4.5284
- EELEC = -363.4740 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.684819 0.194548 -0.069353
- | RE_POSITION Moving by 5.748405 0.323302 -0.536983
- | RE_POSITION Moving by 1.965676 1.375156 0.171027
- | RE_POSITION Moving by 1.051386 -1.507234 2.112361
- | RE_POSITION Moving by 1.049180 -0.817045 2.260265
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 319.69 PRESS = 0.0
- Etot = -60.4207 EKtot = 29.5409 EPtot = -89.9616
- BOND = 7.9807 ANGLE = 25.0646 DIHED = 36.1921
- 1-4 NB = 9.0849 1-4 EEL = 195.9302 VDWAALS = -1.4886
- EELEC = -362.7255 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.780845 -1.429807 1.334109
- | RE_POSITION Moving by 0.672784 -3.399921 2.894980
- | RE_POSITION Moving by 0.924406 -2.297517 -0.699241
- | RE_POSITION Moving by 1.161114 -0.487087 -1.982142
- | RE_POSITION Moving by 1.205173 -1.443865 1.323840
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 296.76 PRESS = 0.0
- Etot = -60.7711 EKtot = 27.4219 EPtot = -88.1929
- BOND = 7.7349 ANGLE = 20.1633 DIHED = 38.5955
- 1-4 NB = 8.3821 1-4 EEL = 202.5923 VDWAALS = -0.1720
- EELEC = -365.4889 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.139477 1.446472 -0.989023
- | RE_POSITION Moving by -0.479315 0.553095 -0.152836
- | RE_POSITION Moving by -1.795184 -0.077162 0.115808
- | RE_POSITION Moving by -0.857692 0.346275 1.385609
- | RE_POSITION Moving by -2.231039 0.627697 2.041727
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 365.63 PRESS = 0.0
- Etot = -64.1914 EKtot = 33.7861 EPtot = -97.9775
- BOND = 9.8750 ANGLE = 11.8195 DIHED = 38.7504
- 1-4 NB = 8.7833 1-4 EEL = 211.4611 VDWAALS = -3.2293
- EELEC = -375.4376 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.999891 1.534823 0.155739
- | RE_POSITION Moving by -1.335675 0.931548 -1.364402
- | RE_POSITION Moving by -2.143475 0.332446 0.719695
- | RE_POSITION Moving by -1.619982 -0.880072 0.648440
- | RE_POSITION Moving by -2.353236 0.681139 -1.471232
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 335.30 PRESS = 0.0
- Etot = -62.5699 EKtot = 30.9834 EPtot = -93.5534
- BOND = 6.8303 ANGLE = 23.1134 DIHED = 35.0250
- 1-4 NB = 8.2648 1-4 EEL = 199.7554 VDWAALS = -0.9866
- EELEC = -365.5556 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.783897 -1.045118 1.038501
- | RE_POSITION Moving by -0.696868 -1.888431 1.666924
- | RE_POSITION Moving by -0.681317 -0.158470 0.259855
- | RE_POSITION Moving by 0.653464 -0.034560 0.995388
- | RE_POSITION Moving by -0.361725 -2.318703 0.906054
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 400.32 PRESS = 0.0
- Etot = -59.1606 EKtot = 36.9913 EPtot = -96.1519
- BOND = 3.6715 ANGLE = 18.5809 DIHED = 35.9593
- 1-4 NB = 8.6097 1-4 EEL = 198.4683 VDWAALS = -1.2665
- EELEC = -360.1750 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.581912 -1.191271 1.112800
- | RE_POSITION Moving by 1.767114 -0.682174 -1.199431
- | RE_POSITION Moving by -0.546178 0.718298 1.414128
- | RE_POSITION Moving by -0.533748 -0.285155 0.837260
- | RE_POSITION Moving by 0.158449 -1.274631 -0.152202
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 263.59 PRESS = 0.0
- Etot = -76.1129 EKtot = 24.3570 EPtot = -100.4700
- BOND = 9.3245 ANGLE = 15.7738 DIHED = 36.4146
- 1-4 NB = 9.0760 1-4 EEL = 204.4525 VDWAALS = 0.8601
- EELEC = -376.3715 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.279883 -2.102359 -2.292175
- | RE_POSITION Moving by 1.763440 0.696289 -1.014359
- | RE_POSITION Moving by -1.298015 -0.911701 0.477713
- | RE_POSITION Moving by 2.300383 -0.733892 0.760258
- | RE_POSITION Moving by -0.505406 0.030860 -0.655069
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 321.82 PRESS = 0.0
- Etot = -58.6605 EKtot = 29.7379 EPtot = -88.3985
- BOND = 4.2164 ANGLE = 22.7020 DIHED = 41.4039
- 1-4 NB = 9.2201 1-4 EEL = 201.4621 VDWAALS = -2.5550
- EELEC = -364.8480 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.426630 0.276993 0.225966
- | RE_POSITION Moving by -1.219098 0.480201 1.169182
- | RE_POSITION Moving by -0.732432 0.564568 0.038418
- | RE_POSITION Moving by -2.091492 0.099796 -0.997968
- | RE_POSITION Moving by 0.526779 0.953981 -0.852748
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 288.35 PRESS = 0.0
- Etot = -77.3460 EKtot = 26.6451 EPtot = -103.9910
- BOND = 5.7095 ANGLE = 15.8746 DIHED = 35.2625
- 1-4 NB = 7.9757 1-4 EEL = 202.0823 VDWAALS = -1.8723
- EELEC = -369.0234 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.400493 1.059700 -0.403585
- | RE_POSITION Moving by -0.210706 0.015802 -1.885808
- | RE_POSITION Moving by 0.830603 0.782840 -1.006883
- | RE_POSITION Moving by -0.072731 -0.248166 -1.782693
- | RE_POSITION Moving by -0.586535 -0.629697 2.742971
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 299.48 PRESS = 0.0
- Etot = -70.9088 EKtot = 27.6737 EPtot = -98.5825
- BOND = 7.9768 ANGLE = 20.1433 DIHED = 38.6257
- 1-4 NB = 6.3929 1-4 EEL = 200.8843 VDWAALS = -3.1026
- EELEC = -369.5028 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.023996 0.583724 -0.849680
- | RE_POSITION Moving by -1.781853 -0.110623 0.043717
- | RE_POSITION Moving by 2.224425 -1.481424 -1.535439
- | RE_POSITION Moving by -1.440122 1.460009 -0.092308
- | RE_POSITION Moving by 0.492959 1.382030 0.310394
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 252.02 PRESS = 0.0
- Etot = -66.2356 EKtot = 23.2875 EPtot = -89.5232
- BOND = 9.9813 ANGLE = 20.3952 DIHED = 38.0298
- 1-4 NB = 10.0818 1-4 EEL = 196.0360 VDWAALS = 2.2004
- EELEC = -366.2478 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.516311 2.063569 1.769330
- | RE_POSITION Moving by 1.572083 0.417644 1.051916
- | RE_POSITION Moving by 2.255629 -1.637465 -2.566205
- | RE_POSITION Moving by 1.679203 -0.473780 -2.109199
- | RE_POSITION Moving by 0.331992 0.328158 -1.272137
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 313.84 PRESS = 0.0
- Etot = -68.0900 EKtot = 28.9999 EPtot = -97.0899
- BOND = 5.2982 ANGLE = 19.3417 DIHED = 34.1444
- 1-4 NB = 8.0504 1-4 EEL = 207.0286 VDWAALS = -4.5887
- EELEC = -366.3645 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.999090 1.043905 -0.580311
- | RE_POSITION Moving by -1.387581 0.391420 -1.301637
- | RE_POSITION Moving by -0.696221 2.094101 -2.802744
- | RE_POSITION Moving by -1.586724 0.439781 -4.186720
- | RE_POSITION Moving by 1.140265 -0.579920 -1.650732
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 308.09 PRESS = 0.0
- Etot = -65.4732 EKtot = 28.4685 EPtot = -93.9417
- BOND = 4.6327 ANGLE = 17.8293 DIHED = 38.6499
- 1-4 NB = 10.8866 1-4 EEL = 204.1506 VDWAALS = 1.2843
- EELEC = -371.3751 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.670260 2.190894 -3.265957
- | RE_POSITION Moving by 1.363269 2.060278 -0.827878
- | RE_POSITION Moving by -1.696653 1.299005 -1.051997
- | RE_POSITION Moving by -1.585867 1.112742 -1.487919
- | RE_POSITION Moving by 0.898103 0.640558 2.107482
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 214.83 PRESS = 0.0
- Etot = -78.0459 EKtot = 19.8509 EPtot = -97.8968
- BOND = 6.3673 ANGLE = 13.6126 DIHED = 36.2502
- 1-4 NB = 9.5542 1-4 EEL = 208.6353 VDWAALS = -2.9309
- EELEC = -369.3854 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.502750 0.580107 0.479889
- | RE_POSITION Moving by -2.136659 -1.291804 -0.248256
- | RE_POSITION Moving by -0.538304 0.051171 0.422137
- | RE_POSITION Moving by -1.376381 -1.068397 -0.324258
- | RE_POSITION Moving by -1.477759 1.923792 -1.154681
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 314.81 PRESS = 0.0
- Etot = -67.5763 EKtot = 29.0894 EPtot = -96.6657
- BOND = 5.6848 ANGLE = 15.8853 DIHED = 34.6429
- 1-4 NB = 8.9324 1-4 EEL = 203.6159 VDWAALS = -1.4769
- EELEC = -363.9502 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.106186 1.216335 0.221678
- | RE_POSITION Moving by -2.744809 0.170655 -1.933754
- | RE_POSITION Moving by 1.538480 -0.760595 -0.119228
- | RE_POSITION Moving by -3.152901 0.794468 1.352977
- | RE_POSITION Moving by 0.234633 0.867669 2.467128
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 264.78 PRESS = 0.0
- Etot = -72.7171 EKtot = 24.4667 EPtot = -97.1839
- BOND = 8.0434 ANGLE = 17.4498 DIHED = 39.7879
- 1-4 NB = 7.6012 1-4 EEL = 208.6772 VDWAALS = -4.0938
- EELEC = -374.6495 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.763439 0.507674 -0.140509
- | RE_POSITION Moving by 3.099637 -2.225515 0.380308
- | RE_POSITION Moving by -0.313884 2.298205 1.339476
- | RE_POSITION Moving by -1.598655 0.043869 1.214287
- | RE_POSITION Moving by -0.516180 0.123093 -1.854766
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 246.39 PRESS = 0.0
- Etot = -68.4725 EKtot = 22.7680 EPtot = -91.2405
- BOND = 4.7904 ANGLE = 19.7750 DIHED = 41.1188
- 1-4 NB = 11.4135 1-4 EEL = 211.1843 VDWAALS = -2.3283
- EELEC = -377.1942 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.217151 0.772794 -0.647067
- | RE_POSITION Moving by -2.972554 0.551691 1.186752
- | RE_POSITION Moving by -1.117058 -0.625659 -0.635246
- | RE_POSITION Moving by -3.239541 2.048625 -1.048670
- | RE_POSITION Moving by 0.159175 1.150032 1.395452
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 249.76 PRESS = 0.0
- Etot = -71.6601 EKtot = 23.0793 EPtot = -94.7395
- BOND = 10.2416 ANGLE = 17.2265 DIHED = 38.7502
- 1-4 NB = 8.0317 1-4 EEL = 202.4149 VDWAALS = -3.2093
- EELEC = -368.1950 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.638804 0.223543 0.693116
- | RE_POSITION Moving by -0.298636 1.623483 0.578924
- | RE_POSITION Moving by 2.503787 0.792414 -1.292244
- | RE_POSITION Moving by 1.493970 3.381712 -0.474176
- | RE_POSITION Moving by -2.062117 0.521295 -0.255561
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 362.12 PRESS = 0.0
- Etot = -61.7766 EKtot = 33.4616 EPtot = -95.2382
- BOND = 4.9920 ANGLE = 17.4931 DIHED = 36.0578
- 1-4 NB = 8.4323 1-4 EEL = 196.0817 VDWAALS = -2.3842
- EELEC = -355.9108 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.087125 -2.890034 -0.770808
- | RE_POSITION Moving by -0.167209 0.849589 0.399745
- | RE_POSITION Moving by -0.728892 -1.300883 0.998534
- | RE_POSITION Moving by -1.456187 2.103204 2.857993
- | RE_POSITION Moving by -1.566487 1.122059 -2.056889
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 369.06 PRESS = 0.0
- Etot = -64.9035 EKtot = 34.1025 EPtot = -99.0060
- BOND = 5.7117 ANGLE = 18.4737 DIHED = 37.2852
- 1-4 NB = 8.5521 1-4 EEL = 203.6947 VDWAALS = -0.5565
- EELEC = -372.1670 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.407110 -0.475283 -2.203596
- | RE_POSITION Moving by 0.901980 -1.366891 -1.879241
- | RE_POSITION Moving by 1.067642 -2.662459 0.042843
- | RE_POSITION Moving by -1.652637 -3.683524 2.640692
- | RE_POSITION Moving by -2.112698 -1.746033 2.860316
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 265.37 PRESS = 0.0
- Etot = -73.3755 EKtot = 24.5211 EPtot = -97.8966
- BOND = 6.6328 ANGLE = 13.6784 DIHED = 33.9283
- 1-4 NB = 9.9111 1-4 EEL = 194.9970 VDWAALS = -3.4770
- EELEC = -353.5672 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.560626 -0.381626 1.323874
- | RE_POSITION Moving by -0.887435 -1.355532 1.506711
- | RE_POSITION Moving by 1.218251 -1.088739 1.170617
- | RE_POSITION Moving by 0.714711 -1.040580 -0.870044
- | RE_POSITION Moving by -0.809272 -0.974751 2.744676
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 233.70 PRESS = 0.0
- Etot = -74.8058 EKtot = 21.5954 EPtot = -96.4012
- BOND = 3.2853 ANGLE = 24.0097 DIHED = 33.3053
- 1-4 NB = 6.2841 1-4 EEL = 187.4550 VDWAALS = -4.8349
- EELEC = -345.9056 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.237811 -0.117768 -3.020713
- | RE_POSITION Moving by 2.189373 -0.440319 -0.568771
- | RE_POSITION Moving by 1.042510 -0.941078 0.833555
- | RE_POSITION Moving by -0.016205 -0.921822 -0.319717
- | RE_POSITION Moving by 0.863385 2.087226 -2.870530
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 317.25 PRESS = 0.0
- Etot = -63.3913 EKtot = 29.3157 EPtot = -92.7070
- BOND = 5.6740 ANGLE = 20.9292 DIHED = 36.0502
- 1-4 NB = 8.6535 1-4 EEL = 205.8221 VDWAALS = -2.1934
- EELEC = -367.6426 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.261043 3.673038 -0.746092
- | RE_POSITION Moving by 1.182205 2.003628 0.445794
- | RE_POSITION Moving by -1.339636 -0.604274 -1.545259
- | RE_POSITION Moving by 0.157662 -1.655865 -0.504635
- | RE_POSITION Moving by 0.748593 -0.825615 0.489310
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 185.55 PRESS = 0.0
- Etot = -84.3786 EKtot = 17.1461 EPtot = -101.5247
- BOND = 6.5302 ANGLE = 12.7881 DIHED = 40.1943
- 1-4 NB = 8.3727 1-4 EEL = 202.5222 VDWAALS = 1.8589
- EELEC = -373.7912 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.193399 -0.733090 0.160571
- | RE_POSITION Moving by -0.246067 0.919401 -0.841891
- | RE_POSITION Moving by -0.922237 -1.844835 1.701743
- | RE_POSITION Moving by 0.800818 0.929569 -1.146114
- | RE_POSITION Moving by 0.463157 -2.298498 0.471890
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 241.70 PRESS = 0.0
- Etot = -66.1971 EKtot = 22.3339 EPtot = -88.5311
- BOND = 6.3262 ANGLE = 26.5967 DIHED = 35.7062
- 1-4 NB = 9.3401 1-4 EEL = 211.1884 VDWAALS = -4.7135
- EELEC = -372.9751 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.296791 0.718214 -1.172522
- | RE_POSITION Moving by 2.233092 0.340392 -0.910910
- | RE_POSITION Moving by -0.667146 1.926218 -2.394522
- | RE_POSITION Moving by -2.121637 0.784324 0.846675
- | RE_POSITION Moving by 0.267334 0.095357 2.029989
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 328.28 PRESS = 0.0
- Etot = -67.2010 EKtot = 30.3343 EPtot = -97.5353
- BOND = 9.1407 ANGLE = 15.4413 DIHED = 37.5507
- 1-4 NB = 8.0865 1-4 EEL = 195.6046 VDWAALS = -2.7264
- EELEC = -360.6327 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.383300 0.334960 2.206081
- | RE_POSITION Moving by -1.183812 2.009449 0.716389
- | RE_POSITION Moving by -0.672582 1.873951 -0.864919
- | RE_POSITION Moving by 1.084574 -0.545751 1.012335
- | RE_POSITION Moving by -0.296726 -1.884878 2.990212
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 188.02 PRESS = 0.0
- Etot = -81.0908 EKtot = 17.3738 EPtot = -98.4646
- BOND = 4.4121 ANGLE = 13.7710 DIHED = 39.8924
- 1-4 NB = 9.9019 1-4 EEL = 207.7958 VDWAALS = -2.6202
- EELEC = -371.6177 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.096063 -0.631372 1.099598
- | RE_POSITION Moving by 1.704984 2.037151 0.214614
- | RE_POSITION Moving by 0.868979 0.258366 1.183814
- | RE_POSITION Moving by -0.264203 0.162550 0.587365
- | RE_POSITION Moving by -2.716863 0.647438 -0.167908
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 290.83 PRESS = 0.0
- Etot = -69.6129 EKtot = 26.8744 EPtot = -96.4873
- BOND = 5.9775 ANGLE = 22.6532 DIHED = 35.6393
- 1-4 NB = 8.2341 1-4 EEL = 201.8297 VDWAALS = -1.1308
- EELEC = -369.6904 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.451506 1.608841 -2.089371
- | RE_POSITION Moving by -0.961431 0.192012 -0.020531
- | RE_POSITION Moving by 1.516616 -1.932931 0.727410
- | RE_POSITION Moving by 0.902792 -1.575603 1.133158
- | RE_POSITION Moving by 2.616713 0.135471 -1.021218
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 318.54 PRESS = 0.0
- Etot = -77.8746 EKtot = 29.4348 EPtot = -107.3094
- BOND = 2.4017 ANGLE = 12.5355 DIHED = 36.2572
- 1-4 NB = 9.5040 1-4 EEL = 203.5705 VDWAALS = -3.2182
- EELEC = -368.3601 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.748979 -0.092838 1.677000
- | RE_POSITION Moving by -0.374487 -0.535967 1.145109
- | RE_POSITION Moving by -2.818668 0.882702 -0.340697
- | RE_POSITION Moving by -0.689902 -1.975358 -0.497131
- | RE_POSITION Moving by 1.400555 -1.093252 0.624203
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 246.53 PRESS = 0.0
- Etot = -71.7667 EKtot = 22.7801 EPtot = -94.5468
- BOND = 10.5321 ANGLE = 15.9913 DIHED = 37.5541
- 1-4 NB = 8.9295 1-4 EEL = 203.1428 VDWAALS = 0.0720
- EELEC = -370.7685 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.260288 -1.058873 0.261244
- | RE_POSITION Moving by 2.570644 -1.354840 0.545875
- | RE_POSITION Moving by 0.482974 -1.253644 -0.254889
- | RE_POSITION Moving by -0.347056 -1.267559 1.186191
- | RE_POSITION Moving by 1.308911 -1.716964 1.224382
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 339.40 PRESS = 0.0
- Etot = -64.2070 EKtot = 31.3617 EPtot = -95.5687
- BOND = 7.5118 ANGLE = 18.7558 DIHED = 37.2500
- 1-4 NB = 6.4936 1-4 EEL = 192.1507 VDWAALS = 0.4404
- EELEC = -358.1709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.895080 1.560590 -1.760610
- | RE_POSITION Moving by -2.441413 1.722001 0.762351
- | RE_POSITION Moving by -2.252285 0.502938 1.324569
- | RE_POSITION Moving by 0.368648 -1.828233 -0.080784
- | RE_POSITION Moving by -2.017689 -2.429711 0.476309
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 346.52 PRESS = 0.0
- Etot = -62.2039 EKtot = 32.0197 EPtot = -94.2236
- BOND = 7.3721 ANGLE = 20.2192 DIHED = 37.4363
- 1-4 NB = 6.9460 1-4 EEL = 199.5390 VDWAALS = -2.0018
- EELEC = -363.7344 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.062986 -1.671697 0.776530
- | RE_POSITION Moving by -1.909594 -1.938710 2.564754
- | RE_POSITION Moving by 2.747578 1.376208 1.195924
- | RE_POSITION Moving by -1.667831 -0.240110 -0.006776
- | RE_POSITION Moving by 0.641193 -2.552529 -2.329455
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 337.87 PRESS = 0.0
- Etot = -66.6698 EKtot = 31.2203 EPtot = -97.8901
- BOND = 5.2844 ANGLE = 21.4833 DIHED = 33.8101
- 1-4 NB = 9.2338 1-4 EEL = 200.4269 VDWAALS = -3.1954
- EELEC = -364.9333 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.857590 -1.340692 0.547738
- | RE_POSITION Moving by 0.422118 -0.984420 1.548923
- | RE_POSITION Moving by 0.451019 0.800272 0.152793
- | RE_POSITION Moving by -0.270987 -1.402265 -2.021275
- | RE_POSITION Moving by 0.961664 -0.762959 -1.323515
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 255.86 PRESS = 0.0
- Etot = -70.5307 EKtot = 23.6423 EPtot = -94.1730
- BOND = 5.3817 ANGLE = 18.9287 DIHED = 36.7521
- 1-4 NB = 10.4012 1-4 EEL = 196.7425 VDWAALS = -2.4050
- EELEC = -359.9741 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.997489 -1.177466 0.835877
- | RE_POSITION Moving by -1.981579 0.273656 -0.194095
- | RE_POSITION Moving by -0.392545 0.121083 2.747858
- | RE_POSITION Moving by 1.773124 0.739156 1.237862
- | RE_POSITION Moving by 0.223380 -0.126808 -0.687893
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 203.94 PRESS = 0.0
- Etot = -73.6500 EKtot = 18.8449 EPtot = -92.4949
- BOND = 7.8449 ANGLE = 20.8084 DIHED = 35.5287
- 1-4 NB = 8.5913 1-4 EEL = 198.8519 VDWAALS = -0.4967
- EELEC = -363.6233 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.274717 -0.805128 -2.001740
- | RE_POSITION Moving by -0.295508 0.591042 0.546923
- | RE_POSITION Moving by -1.248657 -0.017122 0.103121
- | RE_POSITION Moving by -2.510234 -0.551461 -0.224539
- | RE_POSITION Moving by -0.213583 0.441189 0.626444
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 237.95 PRESS = 0.0
- Etot = -77.7884 EKtot = 21.9877 EPtot = -99.7761
- BOND = 6.7364 ANGLE = 14.6266 DIHED = 39.2029
- 1-4 NB = 6.7749 1-4 EEL = 204.0227 VDWAALS = 2.7033
- EELEC = -373.8429 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.091265 0.183038 1.940388
- | RE_POSITION Moving by -0.856475 0.675885 0.700027
- | RE_POSITION Moving by -0.481108 1.187623 -0.438439
- | RE_POSITION Moving by -0.429120 0.220471 0.111555
- | RE_POSITION Moving by -0.676426 2.087323 0.279619
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 292.39 PRESS = 0.0
- Etot = -70.3220 EKtot = 27.0182 EPtot = -97.3402
- BOND = 3.9305 ANGLE = 18.7200 DIHED = 38.9659
- 1-4 NB = 8.6006 1-4 EEL = 198.3243 VDWAALS = -3.6122
- EELEC = -362.2693 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.020858 -1.683094 -3.576096
- | RE_POSITION Moving by -1.430323 1.904036 -1.604887
- | RE_POSITION Moving by 0.628900 1.760277 -1.470355
- | RE_POSITION Moving by 0.704160 0.169874 -0.434189
- | RE_POSITION Moving by -0.091692 2.495049 -1.503087
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 269.67 PRESS = 0.0
- Etot = -75.0027 EKtot = 24.9186 EPtot = -99.9213
- BOND = 6.7349 ANGLE = 14.0320 DIHED = 39.1555
- 1-4 NB = 8.1716 1-4 EEL = 202.3276 VDWAALS = 1.3534
- EELEC = -371.6963 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.360737 1.557220 -3.736257
- | RE_POSITION Moving by 0.713244 -0.333513 -1.671027
- | RE_POSITION Moving by 2.454370 -0.023695 -0.368811
- | RE_POSITION Moving by 0.226636 1.032446 0.453127
- | RE_POSITION Moving by -1.405724 -0.737708 1.024675
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 353.55 PRESS = 0.0
- Etot = -59.1520 EKtot = 32.6695 EPtot = -91.8214
- BOND = 7.0227 ANGLE = 18.9329 DIHED = 39.1795
- 1-4 NB = 7.5473 1-4 EEL = 198.0473 VDWAALS = -0.9817
- EELEC = -361.5696 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.190093 -0.211933 -0.739567
- | RE_POSITION Moving by 1.193339 3.311632 -1.859862
- | RE_POSITION Moving by 0.255066 0.287711 0.874775
- | RE_POSITION Moving by -0.884073 -1.711330 0.378180
- | RE_POSITION Moving by 0.090687 -1.755378 1.257367
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 315.05 PRESS = 0.0
- Etot = -62.7436 EKtot = 29.1116 EPtot = -91.8552
- BOND = 8.7911 ANGLE = 21.3179 DIHED = 36.1937
- 1-4 NB = 8.5551 1-4 EEL = 203.9395 VDWAALS = -1.1883
- EELEC = -369.4642 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.243286 -0.354096 -1.894702
- | RE_POSITION Moving by 0.654791 -1.222321 -0.646388
- | RE_POSITION Moving by 2.343536 -1.201590 0.170477
- | RE_POSITION Moving by -1.600004 -2.586438 -1.878128
- | RE_POSITION Moving by -2.642395 -0.565783 -2.128352
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 231.81 PRESS = 0.0
- Etot = -72.8367 EKtot = 21.4203 EPtot = -94.2571
- BOND = 3.3899 ANGLE = 18.1769 DIHED = 40.0746
- 1-4 NB = 7.1516 1-4 EEL = 202.9090 VDWAALS = -3.3274
- EELEC = -362.6317 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.074941 -1.340658 -1.190405
- | RE_POSITION Moving by 0.724312 -0.204505 -0.071075
- | RE_POSITION Moving by -1.779958 -1.456658 -2.034693
- | RE_POSITION Moving by -2.931995 -0.070235 -0.461002
- | RE_POSITION Moving by -2.876904 0.710885 3.272369
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 284.03 PRESS = 0.0
- Etot = -69.2774 EKtot = 26.2460 EPtot = -95.5234
- BOND = 6.4765 ANGLE = 22.4037 DIHED = 38.5841
- 1-4 NB = 7.1884 1-4 EEL = 205.6246 VDWAALS = -0.8912
- EELEC = -374.9095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.589639 -0.224552 -0.759024
- | RE_POSITION Moving by 0.841326 0.125775 0.774792
- | RE_POSITION Moving by 1.299907 1.887133 -0.723258
- | RE_POSITION Moving by 0.465506 0.099600 -2.202826
- | RE_POSITION Moving by 0.815245 -2.366429 0.579409
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 359.77 PRESS = 0.0
- Etot = -62.8792 EKtot = 33.2444 EPtot = -96.1236
- BOND = 10.7991 ANGLE = 16.3244 DIHED = 36.8168
- 1-4 NB = 9.4042 1-4 EEL = 197.7343 VDWAALS = -3.8625
- EELEC = -363.3398 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.730065 -1.736006 2.772842
- | RE_POSITION Moving by -3.510420 -1.274350 2.256939
- | RE_POSITION Moving by -2.119105 -0.173131 2.605589
- | RE_POSITION Moving by -2.025073 -0.012763 2.423838
- | RE_POSITION Moving by 0.861091 0.248539 -0.041618
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 347.79 PRESS = 0.0
- Etot = -65.4098 EKtot = 32.1370 EPtot = -97.5468
- BOND = 6.0766 ANGLE = 16.2835 DIHED = 36.7541
- 1-4 NB = 6.0399 1-4 EEL = 200.2953 VDWAALS = -3.4790
- EELEC = -359.5171 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.582155 1.485601 -2.543199
- | RE_POSITION Moving by 1.701710 -1.269918 -0.886139
- | RE_POSITION Moving by 1.044790 1.256410 -0.601362
- | RE_POSITION Moving by 0.203584 0.292358 0.047987
- | RE_POSITION Moving by 0.296407 1.103535 0.120961
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 264.27 PRESS = 0.0
- Etot = -67.6192 EKtot = 24.4198 EPtot = -92.0391
- BOND = 8.5027 ANGLE = 18.3900 DIHED = 40.7349
- 1-4 NB = 7.1311 1-4 EEL = 196.8418 VDWAALS = -1.4286
- EELEC = -362.2111 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.644087 1.841670 -1.040761
- | RE_POSITION Moving by 1.000714 0.808565 -0.654368
- | RE_POSITION Moving by -0.142253 1.090087 -3.719014
- | RE_POSITION Moving by -1.149409 -0.623568 -3.234095
- | RE_POSITION Moving by 0.264567 -1.288537 -1.073334
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 354.57 PRESS = 0.0
- Etot = -65.1989 EKtot = 32.7643 EPtot = -97.9632
- BOND = 7.1782 ANGLE = 18.1438 DIHED = 33.2002
- 1-4 NB = 8.9813 1-4 EEL = 205.4127 VDWAALS = -4.9511
- EELEC = -365.9282 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.865974 -0.996361 1.025233
- | RE_POSITION Moving by -1.484323 -2.174156 -1.057195
- | RE_POSITION Moving by -2.403028 -0.603873 -0.479267
- | RE_POSITION Moving by -0.825031 0.123803 -0.472427
- | RE_POSITION Moving by -0.393492 1.071915 -0.313539
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 330.40 PRESS = 0.0
- Etot = -63.5217 EKtot = 30.5305 EPtot = -94.0522
- BOND = 4.7906 ANGLE = 23.3359 DIHED = 37.2351
- 1-4 NB = 10.7467 1-4 EEL = 213.8834 VDWAALS = 0.7950
- EELEC = -384.8388 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.070496 -1.284834 -0.376899
- | RE_POSITION Moving by 0.357113 -1.905162 -0.348589
- | RE_POSITION Moving by -1.378928 1.773874 0.520780
- | RE_POSITION Moving by -2.570177 0.477420 -0.039807
- | RE_POSITION Moving by -2.342029 1.898738 0.621781
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 370.09 PRESS = 0.0
- Etot = -59.9407 EKtot = 34.1979 EPtot = -94.1387
- BOND = 6.2810 ANGLE = 18.7051 DIHED = 38.8396
- 1-4 NB = 10.2581 1-4 EEL = 203.4048 VDWAALS = -0.7073
- EELEC = -370.9199 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.789739 0.197139 -1.898474
- | RE_POSITION Moving by -1.633001 -3.203678 0.047573
- | RE_POSITION Moving by -2.542153 -0.119345 -1.376099
- | RE_POSITION Moving by 0.198488 0.794922 -0.246822
- | RE_POSITION Moving by -0.271296 1.531949 2.001288
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 334.65 PRESS = 0.0
- Etot = -63.0244 EKtot = 30.9235 EPtot = -93.9479
- BOND = 6.9428 ANGLE = 20.5141 DIHED = 38.8607
- 1-4 NB = 8.3367 1-4 EEL = 204.2823 VDWAALS = -0.5705
- EELEC = -372.3139 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.141197 -1.225767 0.270956
- | RE_POSITION Moving by -0.560370 0.970685 -1.889938
- | RE_POSITION Moving by -0.300548 0.117559 -1.342724
- | RE_POSITION Moving by 0.133101 -1.800443 1.338823
- | RE_POSITION Moving by 0.573372 -0.248263 -2.012233
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 314.34 PRESS = 0.0
- Etot = -71.3072 EKtot = 29.0467 EPtot = -100.3539
- BOND = 5.9293 ANGLE = 17.6244 DIHED = 34.6676
- 1-4 NB = 7.4967 1-4 EEL = 202.0611 VDWAALS = -3.9184
- EELEC = -364.2145 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.792574 -0.767541 -2.648509
- | RE_POSITION Moving by 0.056776 2.525331 2.129263
- | RE_POSITION Moving by -0.989736 -0.392937 -1.557823
- | RE_POSITION Moving by 1.084107 1.555478 -1.743576
- | RE_POSITION Moving by 1.838780 1.687649 1.482714
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 337.09 PRESS = 0.0
- Etot = -69.0035 EKtot = 31.1483 EPtot = -100.1518
- BOND = 5.0324 ANGLE = 15.8808 DIHED = 41.9241
- 1-4 NB = 9.9779 1-4 EEL = 204.7905 VDWAALS = -4.1195
- EELEC = -373.6380 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.476753 -2.186171 0.176400
- | RE_POSITION Moving by -0.149483 2.430864 -0.758359
- | RE_POSITION Moving by 0.373346 0.611248 -0.987855
- | RE_POSITION Moving by 1.898171 -1.048493 0.050062
- | RE_POSITION Moving by 2.220275 0.013956 -1.090818
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 340.29 PRESS = 0.0
- Etot = -57.6292 EKtot = 31.4447 EPtot = -89.0739
- BOND = 5.3551 ANGLE = 25.1812 DIHED = 34.8973
- 1-4 NB = 9.3299 1-4 EEL = 197.8798 VDWAALS = -4.3207
- EELEC = -357.3965 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.221241 1.353260 -1.146310
- | RE_POSITION Moving by 1.563419 -0.932234 2.570963
- | RE_POSITION Moving by 1.821957 -2.653750 0.250864
- | RE_POSITION Moving by 1.217019 0.187949 0.383569
- | RE_POSITION Moving by 1.436505 0.602857 1.888582
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 264.07 PRESS = 0.0
- Etot = -58.7845 EKtot = 24.4008 EPtot = -83.1854
- BOND = 12.9720 ANGLE = 27.0951 DIHED = 39.7054
- 1-4 NB = 7.4018 1-4 EEL = 199.8066 VDWAALS = -0.9493
- EELEC = -369.2170 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.985160 1.465973 1.183023
- | RE_POSITION Moving by -2.192898 1.221006 -3.024630
- | RE_POSITION Moving by -0.275047 0.556146 0.784836
- | RE_POSITION Moving by 2.477007 1.346648 -1.809192
- | RE_POSITION Moving by 1.974127 0.483435 -0.426294
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 310.47 PRESS = 0.0
- Etot = -70.5083 EKtot = 28.6888 EPtot = -99.1970
- BOND = 2.1834 ANGLE = 18.5816 DIHED = 39.0311
- 1-4 NB = 10.0711 1-4 EEL = 213.6476 VDWAALS = 0.7525
- EELEC = -383.4644 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.403226 0.593450 -0.970924
- | RE_POSITION Moving by -1.993990 -0.418513 -0.928822
- | RE_POSITION Moving by 0.991315 0.910028 -2.679181
- | RE_POSITION Moving by 0.011166 0.567336 -3.168689
- | RE_POSITION Moving by 1.063141 -0.119572 -0.735240
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 234.84 PRESS = 0.0
- Etot = -73.7950 EKtot = 21.7001 EPtot = -95.4951
- BOND = 4.1885 ANGLE = 22.5448 DIHED = 36.5057
- 1-4 NB = 10.5841 1-4 EEL = 207.7533 VDWAALS = -0.2325
- EELEC = -376.8390 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.503697 0.032343 -2.180329
- | RE_POSITION Moving by 1.692779 -1.345319 -1.201674
- | RE_POSITION Moving by 0.067893 -0.568296 -0.759359
- | RE_POSITION Moving by 1.227055 -1.146733 -1.576157
- | RE_POSITION Moving by 0.486281 1.047162 -0.782336
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 293.26 PRESS = 0.0
- Etot = -65.3276 EKtot = 27.0983 EPtot = -92.4260
- BOND = 6.9652 ANGLE = 21.2426 DIHED = 39.0440
- 1-4 NB = 6.8757 1-4 EEL = 191.4595 VDWAALS = -3.3124
- EELEC = -354.7005 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.095517 0.801393 -2.584679
- | RE_POSITION Moving by 0.060812 1.116814 1.008075
- | RE_POSITION Moving by 1.929954 0.335073 0.749100
- | RE_POSITION Moving by -3.149583 -0.165964 2.085938
- | RE_POSITION Moving by -1.221488 -2.131803 1.326060
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 253.30 PRESS = 0.0
- Etot = -71.1370 EKtot = 23.4057 EPtot = -94.5427
- BOND = 9.2375 ANGLE = 21.6762 DIHED = 37.4999
- 1-4 NB = 7.4668 1-4 EEL = 198.8404 VDWAALS = 0.3306
- EELEC = -369.5940 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.930354 -1.290147 -0.146171
- | RE_POSITION Moving by 0.897471 -1.123171 -1.883524
- | RE_POSITION Moving by 0.262705 -1.173867 1.506803
- | RE_POSITION Moving by 0.694031 -1.480295 0.247509
- | RE_POSITION Moving by 2.444578 -2.337821 0.911742
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 343.17 PRESS = 0.0
- Etot = -66.3973 EKtot = 31.7101 EPtot = -98.1075
- BOND = 5.5003 ANGLE = 20.9209 DIHED = 34.8275
- 1-4 NB = 7.7401 1-4 EEL = 203.7191 VDWAALS = -2.5661
- EELEC = -368.2493 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.219522 1.989635 -0.500258
- | RE_POSITION Moving by 2.762664 1.921990 -3.417964
- | RE_POSITION Moving by 1.647395 0.499321 -2.664186
- | RE_POSITION Moving by -0.936743 0.712636 0.809465
- | RE_POSITION Moving by -1.590708 3.460150 0.037428
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 309.02 PRESS = 0.0
- Etot = -68.2643 EKtot = 28.5548 EPtot = -96.8190
- BOND = 5.8447 ANGLE = 17.5357 DIHED = 36.6434
- 1-4 NB = 6.7426 1-4 EEL = 196.2803 VDWAALS = -3.2226
- EELEC = -356.6431 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.174318 1.794179 0.848775
- | RE_POSITION Moving by 0.858168 0.264670 -0.720728
- | RE_POSITION Moving by 0.069645 0.979473 -0.055538
- | RE_POSITION Moving by -0.383516 -0.950681 3.499817
- | RE_POSITION Moving by -0.569233 0.548848 2.297863
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 310.65 PRESS = 0.0
- Etot = -71.8707 EKtot = 28.7050 EPtot = -100.5757
- BOND = 4.9488 ANGLE = 16.2915 DIHED = 37.3673
- 1-4 NB = 8.4530 1-4 EEL = 197.1043 VDWAALS = -2.8842
- EELEC = -361.8564 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.917721 -0.569187 0.794948
- | RE_POSITION Moving by -0.354212 2.076019 -0.387927
- | RE_POSITION Moving by 2.544877 0.461636 -2.903969
- | RE_POSITION Moving by 1.487228 2.681991 -1.852850
- | RE_POSITION Moving by -0.005132 1.730545 2.324207
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 281.73 PRESS = 0.0
- Etot = -73.4009 EKtot = 26.0335 EPtot = -99.4344
- BOND = 4.6901 ANGLE = 17.3648 DIHED = 39.2932
- 1-4 NB = 9.4068 1-4 EEL = 200.8811 VDWAALS = -2.2864
- EELEC = -368.7840 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.215615 3.305444 2.850790
- | RE_POSITION Moving by -0.491509 0.265611 -1.159936
- | RE_POSITION Moving by -1.415320 -1.924577 -0.387891
- | RE_POSITION Moving by -0.775887 -0.889246 -0.254235
- | RE_POSITION Moving by -2.468938 0.897291 -0.025932
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 331.95 PRESS = 0.0
- Etot = -67.4099 EKtot = 30.6735 EPtot = -98.0835
- BOND = 6.3541 ANGLE = 18.7827 DIHED = 36.0732
- 1-4 NB = 9.8991 1-4 EEL = 198.6663 VDWAALS = -2.9523
- EELEC = -364.9065 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.306300 -2.023617 -0.821357
- | RE_POSITION Moving by 0.100864 -2.085925 0.239614
- | RE_POSITION Moving by 0.973930 1.456697 1.036225
- | RE_POSITION Moving by 1.737439 -0.737005 3.761869
- | RE_POSITION Moving by 1.591751 1.829268 3.017299
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 252.36 PRESS = 0.0
- Etot = -69.9454 EKtot = 23.3193 EPtot = -93.2647
- BOND = 4.1819 ANGLE = 16.1837 DIHED = 42.5076
- 1-4 NB = 8.1224 1-4 EEL = 208.0073 VDWAALS = -4.9145
- EELEC = -367.3532 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.923926 -2.784943 -0.430964
- | RE_POSITION Moving by 1.604854 -2.552622 0.184635
- | RE_POSITION Moving by -1.067839 -1.902069 0.787026
- | RE_POSITION Moving by 0.957589 -0.400152 -0.295284
- | RE_POSITION Moving by 1.823682 -2.638988 2.603920
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 342.29 PRESS = 0.0
- Etot = -70.9504 EKtot = 31.6292 EPtot = -102.5796
- BOND = 4.8093 ANGLE = 16.4452 DIHED = 36.6213
- 1-4 NB = 8.2428 1-4 EEL = 195.3399 VDWAALS = -0.1033
- EELEC = -363.9347 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.032572 1.433116 0.920437
- | RE_POSITION Moving by 4.692423 0.586347 -2.514245
- | RE_POSITION Moving by 1.276078 -2.638757 -0.037471
- | RE_POSITION Moving by -2.142234 0.946474 0.594834
- | RE_POSITION Moving by 0.930211 0.789255 0.845128
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 388.97 PRESS = 0.0
- Etot = -56.2891 EKtot = 35.9429 EPtot = -92.2321
- BOND = 7.3907 ANGLE = 23.1615 DIHED = 35.2878
- 1-4 NB = 7.4827 1-4 EEL = 200.1251 VDWAALS = -3.5549
- EELEC = -362.1249 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.022879 0.733290 0.501766
- | RE_POSITION Moving by -3.658071 -0.069080 1.576653
- | RE_POSITION Moving by 0.006802 0.562872 2.302161
- | RE_POSITION Moving by -1.736824 -0.443597 -0.011926
- | RE_POSITION Moving by 0.003152 1.911788 -1.405505
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 288.72 PRESS = 0.0
- Etot = -73.3890 EKtot = 26.6793 EPtot = -100.0683
- BOND = 4.8340 ANGLE = 14.6176 DIHED = 32.8752
- 1-4 NB = 10.4075 1-4 EEL = 207.4744 VDWAALS = -4.2056
- EELEC = -366.0714 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.853707 1.062249 -3.624349
- | RE_POSITION Moving by -2.062414 -0.088558 -1.203837
- | RE_POSITION Moving by -0.271284 -0.813874 -0.348567
- | RE_POSITION Moving by 1.187862 0.966827 0.320278
- | RE_POSITION Moving by -0.060697 -1.463675 2.515835
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 254.31 PRESS = 0.0
- Etot = -75.2428 EKtot = 23.4991 EPtot = -98.7419
- BOND = 6.4951 ANGLE = 15.4330 DIHED = 35.7187
- 1-4 NB = 10.5252 1-4 EEL = 208.3430 VDWAALS = -0.6547
- EELEC = -374.6023 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.332618 0.139338 -0.585078
- | RE_POSITION Moving by -0.602419 1.572716 1.302744
- | RE_POSITION Moving by -2.329671 2.439849 -1.677460
- | RE_POSITION Moving by 0.842868 -0.259226 -0.572879
- | RE_POSITION Moving by 1.150066 -2.999339 -0.988968
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 286.94 PRESS = 0.0
- Etot = -72.6218 EKtot = 26.5149 EPtot = -99.1367
- BOND = 3.4156 ANGLE = 18.2456 DIHED = 40.1349
- 1-4 NB = 10.0790 1-4 EEL = 207.5148 VDWAALS = 0.8113
- EELEC = -379.3380 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.068879 -0.298734 -1.051225
- | RE_POSITION Moving by 1.388713 -1.773986 -0.096953
- | RE_POSITION Moving by -0.052836 2.293018 0.600511
- | RE_POSITION Moving by -1.223617 -0.089575 2.202120
- | RE_POSITION Moving by -0.983343 0.782385 1.930368
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 229.79 PRESS = 0.0
- Etot = -72.2914 EKtot = 21.2337 EPtot = -93.5251
- BOND = 4.3045 ANGLE = 20.3485 DIHED = 42.0231
- 1-4 NB = 8.6338 1-4 EEL = 203.1057 VDWAALS = -1.7149
- EELEC = -370.2258 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.294672 -0.053406 0.668116
- | RE_POSITION Moving by -0.397897 -2.104726 0.555084
- | RE_POSITION Moving by 0.630034 -0.151880 0.160068
- | RE_POSITION Moving by 1.246918 -1.850562 -1.875197
- | RE_POSITION Moving by 1.705748 -0.758332 1.014725
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 298.12 PRESS = 0.0
- Etot = -70.3791 EKtot = 27.5477 EPtot = -97.9269
- BOND = 4.7114 ANGLE = 20.5451 DIHED = 33.4550
- 1-4 NB = 7.8855 1-4 EEL = 202.8563 VDWAALS = -1.5416
- EELEC = -365.8386 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.056882 2.034969 0.009373
- | RE_POSITION Moving by 2.728028 1.107402 1.247893
- | RE_POSITION Moving by 0.021599 0.266750 0.077516
- | RE_POSITION Moving by -0.819126 2.003222 0.114939
- | RE_POSITION Moving by -0.752513 0.751597 -1.116106
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 447.87 PRESS = 0.0
- Etot = -49.8259 EKtot = 41.3848 EPtot = -91.2107
- BOND = 7.2928 ANGLE = 19.6308 DIHED = 38.1408
- 1-4 NB = 6.3480 1-4 EEL = 193.7638 VDWAALS = -2.8859
- EELEC = -353.5010 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.488516 -0.015838 2.886885
- | RE_POSITION Moving by 3.061132 1.075979 3.308330
- | RE_POSITION Moving by 0.426215 0.341639 0.002359
- | RE_POSITION Moving by 0.316208 -1.563215 2.136860
- | RE_POSITION Moving by 1.117910 1.726230 0.707334
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 316.45 PRESS = 0.0
- Etot = -71.0590 EKtot = 29.2410 EPtot = -100.3000
- BOND = 4.3382 ANGLE = 16.1884 DIHED = 36.4603
- 1-4 NB = 7.9096 1-4 EEL = 203.7881 VDWAALS = -1.7223
- EELEC = -367.2622 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.608891 1.082796 -0.015376
- | RE_POSITION Moving by -0.549083 0.211221 -1.335447
- | RE_POSITION Moving by -0.296598 -0.325840 0.992299
- | RE_POSITION Moving by -2.074056 2.075755 -0.600766
- | RE_POSITION Moving by 0.818986 0.587264 3.026781
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 272.67 PRESS = 0.0
- Etot = -72.7048 EKtot = 25.1961 EPtot = -97.9009
- BOND = 7.6150 ANGLE = 14.3907 DIHED = 37.9356
- 1-4 NB = 7.9831 1-4 EEL = 199.0879 VDWAALS = -1.8891
- EELEC = -363.0241 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.909222 -1.886903 2.031806
- | RE_POSITION Moving by 1.436807 -1.289834 2.029224
- | RE_POSITION Moving by -0.400232 0.533960 -0.099727
- | RE_POSITION Moving by 0.358829 -0.476377 -0.843431
- | RE_POSITION Moving by 1.148415 -2.917626 0.587596
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 326.62 PRESS = 0.0
- Etot = -63.3668 EKtot = 30.1815 EPtot = -93.5483
- BOND = 7.5744 ANGLE = 22.6236 DIHED = 39.4521
- 1-4 NB = 7.0001 1-4 EEL = 200.4410 VDWAALS = -1.7051
- EELEC = -368.9345 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.638250 -2.157645 -2.023713
- | RE_POSITION Moving by -2.871385 0.324943 0.368205
- | RE_POSITION Moving by 0.639570 -0.446932 1.896886
- | RE_POSITION Moving by -1.538204 0.555453 0.592655
- | RE_POSITION Moving by 1.366373 -1.628713 0.711769
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 311.64 PRESS = 0.0
- Etot = -69.6175 EKtot = 28.7967 EPtot = -98.4141
- BOND = 7.2693 ANGLE = 13.9907 DIHED = 36.4138
- 1-4 NB = 8.2765 1-4 EEL = 202.8656 VDWAALS = -1.5959
- EELEC = -365.6342 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.418111 2.386295 0.211556
- | RE_POSITION Moving by -0.915161 1.884985 0.901035
- | RE_POSITION Moving by 0.083264 0.988259 1.330712
- | RE_POSITION Moving by -1.705591 0.325873 2.417450
- | RE_POSITION Moving by -0.909183 1.426651 0.829488
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 309.95 PRESS = 0.0
- Etot = -66.7827 EKtot = 28.6406 EPtot = -95.4233
- BOND = 4.3994 ANGLE = 21.2703 DIHED = 37.2199
- 1-4 NB = 8.7913 1-4 EEL = 200.4430 VDWAALS = -4.7684
- EELEC = -362.7789 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.849795 -1.996183 1.208238
- | RE_POSITION Moving by -1.254371 -3.466168 -1.353717
- | RE_POSITION Moving by -0.069824 -0.475723 0.261442
- | RE_POSITION Moving by 1.399708 -0.900847 2.826712
- | RE_POSITION Moving by 1.104749 -1.583031 0.985082
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 330.95 PRESS = 0.0
- Etot = -64.4596 EKtot = 30.5817 EPtot = -95.0413
- BOND = 12.1972 ANGLE = 16.3048 DIHED = 35.0168
- 1-4 NB = 6.7552 1-4 EEL = 200.8101 VDWAALS = -4.1402
- EELEC = -361.9852 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.027452 -0.584027 -1.229082
- | RE_POSITION Moving by -0.996324 -1.250932 -0.792568
- | RE_POSITION Moving by 0.791578 0.026605 -1.790817
- | RE_POSITION Moving by -0.235622 -1.084594 -0.478515
- | RE_POSITION Moving by 0.334989 -0.564937 -0.936791
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 265.81 PRESS = 0.0
- Etot = -71.7992 EKtot = 24.5619 EPtot = -96.3611
- BOND = 5.9551 ANGLE = 18.7735 DIHED = 38.4123
- 1-4 NB = 7.0095 1-4 EEL = 196.3615 VDWAALS = -4.3425
- EELEC = -358.5305 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.069509 2.349197 -0.300316
- | RE_POSITION Moving by 0.490066 -1.907765 0.721492
- | RE_POSITION Moving by 1.842619 0.717677 0.899786
- | RE_POSITION Moving by 3.191774 -1.667731 -0.354994
- | RE_POSITION Moving by 0.976548 1.409672 4.154419
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 232.70 PRESS = 0.0
- Etot = -67.4364 EKtot = 21.5029 EPtot = -88.9393
- BOND = 13.4645 ANGLE = 17.6477 DIHED = 35.8910
- 1-4 NB = 10.5446 1-4 EEL = 202.8649 VDWAALS = -1.5120
- EELEC = -367.8400 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.693388 -1.306850 0.704507
- | RE_POSITION Moving by -1.326778 -0.854996 -3.339900
- | RE_POSITION Moving by 1.450799 -0.324924 -1.478805
- | RE_POSITION Moving by -0.060569 0.320513 -2.062219
- | RE_POSITION Moving by 1.589578 -0.693014 -1.483619
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 306.70 PRESS = 0.0
- Etot = -72.0361 EKtot = 28.3406 EPtot = -100.3766
- BOND = 4.8831 ANGLE = 13.0646 DIHED = 35.1250
- 1-4 NB = 9.9201 1-4 EEL = 203.1103 VDWAALS = -1.8566
- EELEC = -364.6232 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.837410 -1.810356 0.537029
- | RE_POSITION Moving by -0.450101 -1.229241 -1.823173
- | RE_POSITION Moving by 0.558396 0.305597 -1.145243
- | RE_POSITION Moving by -1.075472 1.067066 -1.766872
- | RE_POSITION Moving by 1.468211 0.304144 -0.034284
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 248.13 PRESS = 0.0
- Etot = -66.9100 EKtot = 22.9284 EPtot = -89.8385
- BOND = 5.7139 ANGLE = 24.2812 DIHED = 38.2844
- 1-4 NB = 9.4744 1-4 EEL = 204.4656 VDWAALS = -3.6884
- EELEC = -368.3695 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.139235 1.036055 0.191791
- | RE_POSITION Moving by 0.147342 -0.028490 0.536871
- | RE_POSITION Moving by 0.482095 0.795418 -0.187601
- | RE_POSITION Moving by 1.997669 -1.240973 -1.539237
- | RE_POSITION Moving by -0.944828 -2.035165 -0.608138
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 376.23 PRESS = 0.0
- Etot = -64.7226 EKtot = 34.7653 EPtot = -99.4879
- BOND = 5.0708 ANGLE = 14.5869 DIHED = 37.7566
- 1-4 NB = 8.8005 1-4 EEL = 206.9262 VDWAALS = -1.8427
- EELEC = -370.7863 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.148040 1.193473 -1.025347
- | RE_POSITION Moving by 0.062827 1.462420 1.667055
- | RE_POSITION Moving by 0.329880 -2.010418 1.590115
- | RE_POSITION Moving by -0.012105 -0.488709 1.809649
- | RE_POSITION Moving by -0.123688 -0.628369 -3.185351
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 349.37 PRESS = 0.0
- Etot = -52.0272 EKtot = 32.2836 EPtot = -84.3109
- BOND = 8.1323 ANGLE = 22.3647 DIHED = 36.4542
- 1-4 NB = 10.4673 1-4 EEL = 200.1922 VDWAALS = -2.5075
- EELEC = -359.4141 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.380435 -1.272491 -1.460343
- | RE_POSITION Moving by 1.837804 -2.562807 0.118917
- | RE_POSITION Moving by 2.438858 -1.171818 0.334323
- | RE_POSITION Moving by 0.081095 -0.482710 0.484076
- | RE_POSITION Moving by -3.060922 -0.452048 0.447339
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 291.97 PRESS = 0.0
- Etot = -71.2637 EKtot = 26.9794 EPtot = -98.2431
- BOND = 5.4030 ANGLE = 19.6425 DIHED = 34.3692
- 1-4 NB = 6.7745 1-4 EEL = 196.3902 VDWAALS = -1.8953
- EELEC = -358.9272 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.044993 -2.145223 -1.377699
- | RE_POSITION Moving by 1.314124 0.677491 -3.570905
- | RE_POSITION Moving by 0.591435 -0.009768 -0.986030
- | RE_POSITION Moving by -0.435488 1.125514 0.135460
- | RE_POSITION Moving by 1.294423 2.860470 0.701337
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 349.31 PRESS = 0.0
- Etot = -70.5280 EKtot = 32.2776 EPtot = -102.8055
- BOND = 4.1501 ANGLE = 16.2113 DIHED = 37.3891
- 1-4 NB = 8.7410 1-4 EEL = 197.6132 VDWAALS = -3.9234
- EELEC = -362.9869 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.609847 -0.392079 1.937681
- | RE_POSITION Moving by 1.045859 1.126755 -0.157043
- | RE_POSITION Moving by -2.142408 -1.435779 1.005228
- | RE_POSITION Moving by 0.526772 -2.185075 0.564827
- | RE_POSITION Moving by 3.880677 -0.368075 3.087974
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 334.41 PRESS = 0.0
- Etot = -66.2854 EKtot = 30.9007 EPtot = -97.1861
- BOND = 6.9327 ANGLE = 21.8907 DIHED = 34.7877
- 1-4 NB = 8.0169 1-4 EEL = 195.6428 VDWAALS = -2.7303
- EELEC = -361.7266 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.258771 0.186286 -0.729038
- | RE_POSITION Moving by 1.416985 -0.216509 -0.844939
- | RE_POSITION Moving by -3.555685 1.473731 -0.686126
- | RE_POSITION Moving by 0.362234 1.492061 0.846371
- | RE_POSITION Moving by 5.029583 -0.108683 -1.216050
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 405.76 PRESS = 0.0
- Etot = -54.2409 EKtot = 37.4936 EPtot = -91.7345
- BOND = 9.3655 ANGLE = 23.6083 DIHED = 32.8367
- 1-4 NB = 7.2766 1-4 EEL = 197.8102 VDWAALS = -3.7715
- EELEC = -358.8602 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.635713 -0.687577 -0.416746
- | RE_POSITION Moving by 2.440388 1.204317 1.597238
- | RE_POSITION Moving by 0.021481 1.591445 2.715504
- | RE_POSITION Moving by 0.538040 1.860712 -0.058002
- | RE_POSITION Moving by -0.550215 -0.048284 -0.517855
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 253.20 PRESS = 0.0
- Etot = -72.5508 EKtot = 23.3972 EPtot = -95.9481
- BOND = 9.0733 ANGLE = 16.2877 DIHED = 34.8775
- 1-4 NB = 8.6237 1-4 EEL = 199.2781 VDWAALS = -3.2634
- EELEC = -360.8249 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.571701 -1.002261 1.787286
- | RE_POSITION Moving by -2.136740 -0.927970 1.244909
- | RE_POSITION Moving by 0.343935 -2.284483 -1.071781
- | RE_POSITION Moving by 0.144197 -0.952635 1.347073
- | RE_POSITION Moving by -0.185727 0.579842 2.721945
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 262.33 PRESS = 0.0
- Etot = -76.6135 EKtot = 24.2404 EPtot = -100.8539
- BOND = 4.3127 ANGLE = 15.1403 DIHED = 36.0527
- 1-4 NB = 7.0174 1-4 EEL = 202.6837 VDWAALS = -5.5043
- EELEC = -360.5564 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.224761 -0.342918 -2.687399
- | RE_POSITION Moving by -1.499924 1.889367 -2.016252
- | RE_POSITION Moving by 1.859047 0.772621 0.377493
- | RE_POSITION Moving by -2.261484 -2.850200 -0.137372
- | RE_POSITION Moving by -0.588589 -2.931249 -1.355114
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 289.25 PRESS = 0.0
- Etot = -68.5859 EKtot = 26.7283 EPtot = -95.3142
- BOND = 9.5108 ANGLE = 20.9008 DIHED = 37.3051
- 1-4 NB = 8.5479 1-4 EEL = 195.1033 VDWAALS = -0.1872
- EELEC = -366.4949 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.433197 -0.380900 -1.756817
- | RE_POSITION Moving by -0.638104 0.728672 -0.772120
- | RE_POSITION Moving by 0.554634 -1.658946 -1.778809
- | RE_POSITION Moving by -1.716324 -1.422715 -2.834797
- | RE_POSITION Moving by -1.570133 0.686124 -0.263397
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 317.21 PRESS = 0.0
- Etot = -74.3791 EKtot = 29.3114 EPtot = -103.6905
- BOND = 6.2988 ANGLE = 12.5106 DIHED = 34.6985
- 1-4 NB = 8.8665 1-4 EEL = 202.3193 VDWAALS = -3.5240
- EELEC = -364.8600 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.170850 -1.139424 -1.215255
- | RE_POSITION Moving by -1.527462 1.477177 -1.332916
- | RE_POSITION Moving by -0.804334 1.757687 -0.591387
- | RE_POSITION Moving by -2.328485 1.269658 -3.479202
- | RE_POSITION Moving by -0.213098 0.423555 0.052394
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 273.50 PRESS = 0.0
- Etot = -74.3113 EKtot = 25.2728 EPtot = -99.5841
- BOND = 7.0792 ANGLE = 16.2221 DIHED = 35.8260
- 1-4 NB = 8.5365 1-4 EEL = 204.6194 VDWAALS = -3.6989
- EELEC = -368.1683 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.470566 0.173837 1.896285
- | RE_POSITION Moving by -0.327775 -0.585309 0.278110
- | RE_POSITION Moving by -0.163802 0.102278 0.103631
- | RE_POSITION Moving by 1.512094 1.850701 -0.631786
- | RE_POSITION Moving by 1.452742 1.856673 1.418305
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 272.97 PRESS = 0.0
- Etot = -77.9216 EKtot = 25.2234 EPtot = -103.1450
- BOND = 5.0672 ANGLE = 15.5924 DIHED = 35.7865
- 1-4 NB = 8.2233 1-4 EEL = 197.7468 VDWAALS = -1.8863
- EELEC = -363.6748 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.409268 2.228565 2.604525
- | RE_POSITION Moving by 1.237256 1.803831 3.428133
- | RE_POSITION Moving by 0.885824 2.980917 1.162340
- | RE_POSITION Moving by 1.521852 3.536486 0.886913
- | RE_POSITION Moving by -3.695230 1.343173 -0.124273
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 258.59 PRESS = 0.0
- Etot = -72.2011 EKtot = 23.8947 EPtot = -96.0957
- BOND = 8.4700 ANGLE = 21.2258 DIHED = 35.0393
- 1-4 NB = 9.8832 1-4 EEL = 203.8517 VDWAALS = 2.6224
- EELEC = -377.1881 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.416976 0.685568 0.915233
- | RE_POSITION Moving by -2.770389 -0.614000 1.203040
- | RE_POSITION Moving by -3.172398 -1.438872 -0.603894
- | RE_POSITION Moving by 0.523192 1.606153 0.154571
- | RE_POSITION Moving by 1.218232 0.133500 -1.415558
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 231.68 PRESS = 0.0
- Etot = -76.9304 EKtot = 21.4080 EPtot = -98.3385
- BOND = 6.6535 ANGLE = 18.2248 DIHED = 32.6647
- 1-4 NB = 8.6051 1-4 EEL = 204.8758 VDWAALS = -4.8784
- EELEC = -364.4840 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.961188 -0.773990 -1.020522
- | RE_POSITION Moving by -2.749017 -0.383130 2.108408
- | RE_POSITION Moving by -0.514320 -1.635216 -0.361877
- | RE_POSITION Moving by 0.214265 -0.928726 -0.426054
- | RE_POSITION Moving by 2.780794 -0.004940 -0.700529
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 281.42 PRESS = 0.0
- Etot = -74.5903 EKtot = 26.0048 EPtot = -100.5950
- BOND = 5.0671 ANGLE = 18.1002 DIHED = 37.2643
- 1-4 NB = 9.4941 1-4 EEL = 203.7184 VDWAALS = -2.7996
- EELEC = -371.4396 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.816728 3.344544 1.285561
- | RE_POSITION Moving by 0.334744 1.580711 -0.989718
- | RE_POSITION Moving by -0.497060 4.163104 0.980774
- | RE_POSITION Moving by 0.319561 -1.546604 0.725463
- | RE_POSITION Moving by 1.938692 0.809332 -0.397941
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 232.65 PRESS = 0.0
- Etot = -72.7381 EKtot = 21.4979 EPtot = -94.2361
- BOND = 9.2885 ANGLE = 20.2822 DIHED = 36.8320
- 1-4 NB = 9.8367 1-4 EEL = 202.6487 VDWAALS = -3.8735
- EELEC = -369.2506 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.302242 -1.291088 -0.088806
- | RE_POSITION Moving by 0.869711 0.916350 0.958883
- | RE_POSITION Moving by -1.834760 0.410714 -0.990377
- | RE_POSITION Moving by -1.984548 -0.756554 -1.135685
- | RE_POSITION Moving by -1.501567 0.495589 -2.302955
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 299.43 PRESS = 0.0
- Etot = -70.2896 EKtot = 27.6686 EPtot = -97.9581
- BOND = 8.3194 ANGLE = 16.2329 DIHED = 35.9699
- 1-4 NB = 10.0409 1-4 EEL = 200.6084 VDWAALS = -3.7159
- EELEC = -365.4136 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.065173 0.342425 -1.514140
- | RE_POSITION Moving by 0.824269 -1.068397 0.908290
- | RE_POSITION Moving by 0.078003 -0.039709 -0.232272
- | RE_POSITION Moving by 0.189205 1.503989 1.180455
- | RE_POSITION Moving by 1.841194 2.293941 2.681095
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 359.90 PRESS = 0.0
- Etot = -68.4642 EKtot = 33.2561 EPtot = -101.7203
- BOND = 4.6618 ANGLE = 15.8502 DIHED = 35.6882
- 1-4 NB = 7.9512 1-4 EEL = 203.3437 VDWAALS = -4.4531
- EELEC = -364.7622 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.564413 1.587142 2.502327
- | RE_POSITION Moving by -1.045107 2.132596 0.613805
- | RE_POSITION Moving by -0.420927 2.256005 1.540612
- | RE_POSITION Moving by -1.343708 -0.568957 -1.557571
- | RE_POSITION Moving by -1.646194 0.611659 -0.797727
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 296.01 PRESS = 0.0
- Etot = -65.1100 EKtot = 27.3526 EPtot = -92.4625
- BOND = 4.8491 ANGLE = 17.6804 DIHED = 39.5153
- 1-4 NB = 9.6048 1-4 EEL = 201.3309 VDWAALS = -5.1442
- EELEC = -360.2988 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.970715 2.084881 0.351132
- | RE_POSITION Moving by 2.503468 0.496800 -0.665141
- | RE_POSITION Moving by 2.078185 -0.236665 0.438329
- | RE_POSITION Moving by 1.617547 0.091348 -1.145365
- | RE_POSITION Moving by -1.127994 -0.901404 0.034711
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 306.45 PRESS = 0.0
- Etot = -71.3444 EKtot = 28.3178 EPtot = -99.6622
- BOND = 5.6551 ANGLE = 15.0018 DIHED = 41.9323
- 1-4 NB = 6.8658 1-4 EEL = 205.4802 VDWAALS = -2.6154
- EELEC = -371.9820 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.745838 -3.620730 0.295346
- | RE_POSITION Moving by -0.506847 0.345707 -1.154027
- | RE_POSITION Moving by 1.565167 0.282459 -0.163258
- | RE_POSITION Moving by -1.111977 -0.224916 0.138347
- | RE_POSITION Moving by -3.056613 -1.004504 0.071811
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 298.00 PRESS = 0.0
- Etot = -70.1173 EKtot = 27.5361 EPtot = -97.6533
- BOND = 7.2042 ANGLE = 17.3913 DIHED = 36.2424
- 1-4 NB = 7.0368 1-4 EEL = 198.1555 VDWAALS = -2.9884
- EELEC = -360.6952 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.579007 -1.985317 -2.953272
- | RE_POSITION Moving by -2.341764 -1.725884 -1.623057
- | RE_POSITION Moving by -1.285725 -0.433609 1.010414
- | RE_POSITION Moving by -0.053600 1.562559 0.372332
- | RE_POSITION Moving by -2.228818 1.761400 0.074107
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 289.87 PRESS = 0.0
- Etot = -64.9582 EKtot = 26.7851 EPtot = -91.7433
- BOND = 7.0550 ANGLE = 22.3982 DIHED = 35.4554
- 1-4 NB = 11.0999 1-4 EEL = 210.5347 VDWAALS = 0.4459
- EELEC = -378.7324 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.297145 0.222920 0.209125
- | RE_POSITION Moving by -1.123036 -0.599984 -0.958404
- | RE_POSITION Moving by -2.408657 1.444578 -3.526717
- | RE_POSITION Moving by -0.256720 1.414187 0.811358
- | RE_POSITION Moving by 2.202447 2.294618 1.162571
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 310.76 PRESS = 0.0
- Etot = -69.5506 EKtot = 28.7155 EPtot = -98.2660
- BOND = 5.7616 ANGLE = 17.2832 DIHED = 37.9488
- 1-4 NB = 8.5554 1-4 EEL = 198.5387 VDWAALS = -4.5905
- EELEC = -361.7631 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.321158 -0.393973 0.070394
- | RE_POSITION Moving by 0.416800 0.255540 0.756830
- | RE_POSITION Moving by 1.940696 -0.688876 -1.356974
- | RE_POSITION Moving by 0.525307 -1.936323 -1.069184
- | RE_POSITION Moving by 0.842527 -1.810369 3.404031
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 282.60 PRESS = 0.0
- Etot = -59.4876 EKtot = 26.1134 EPtot = -85.6009
- BOND = 10.8938 ANGLE = 17.8289 DIHED = 39.9641
- 1-4 NB = 8.9146 1-4 EEL = 206.9990 VDWAALS = -2.4329
- EELEC = -367.7684 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.350515 -0.004602 1.520875
- | RE_POSITION Moving by -0.372720 2.128992 1.053287
- | RE_POSITION Moving by -0.749390 -1.237361 -3.372338
- | RE_POSITION Moving by -2.934104 -0.619940 -1.529386
- | RE_POSITION Moving by 1.470814 -2.964917 -0.981906
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 362.19 PRESS = 0.0
- Etot = -60.2791 EKtot = 33.4682 EPtot = -93.7473
- BOND = 11.3144 ANGLE = 21.1712 DIHED = 41.1128
- 1-4 NB = 6.1937 1-4 EEL = 193.2250 VDWAALS = -1.9307
- EELEC = -364.8338 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.216432 1.437107 -2.786291
- | RE_POSITION Moving by 2.308531 0.887200 -2.851021
- | RE_POSITION Moving by -0.676668 -0.133199 -0.681162
- | RE_POSITION Moving by 0.010308 1.085793 -0.062949
- | RE_POSITION Moving by 1.697236 -0.186620 0.045562
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 320.82 PRESS = 0.0
- Etot = -61.1611 EKtot = 29.6447 EPtot = -90.8059
- BOND = 9.3634 ANGLE = 20.3497 DIHED = 37.7116
- 1-4 NB = 11.2080 1-4 EEL = 206.0571 VDWAALS = -2.5923
- EELEC = -372.9033 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.108490 0.145685 3.309653
- | RE_POSITION Moving by -0.479283 -0.201531 0.466904
- | RE_POSITION Moving by -0.779012 0.678383 -0.605701
- | RE_POSITION Moving by -1.513551 -0.634638 0.907176
- | RE_POSITION Moving by 0.704942 0.777822 -0.793293
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 315.81 PRESS = 0.0
- Etot = -59.9317 EKtot = 29.1822 EPtot = -89.1139
- BOND = 7.9057 ANGLE = 20.7917 DIHED = 41.5923
- 1-4 NB = 8.6839 1-4 EEL = 200.9217 VDWAALS = 0.9435
- EELEC = -369.9528 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.964197 2.002334 2.636970
- | RE_POSITION Moving by -1.558368 0.240633 2.961846
- | RE_POSITION Moving by 1.604603 -1.074273 0.196113
- | RE_POSITION Moving by 2.669679 -2.436753 -0.368311
- | RE_POSITION Moving by 1.707594 -0.795755 1.152768
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 306.09 PRESS = 0.0
- Etot = -73.1586 EKtot = 28.2845 EPtot = -101.4431
- BOND = 5.8137 ANGLE = 15.4568 DIHED = 34.1599
- 1-4 NB = 8.5721 1-4 EEL = 204.9122 VDWAALS = -3.8516
- EELEC = -366.5061 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.398964 -0.306578 0.342602
- | RE_POSITION Moving by -2.746610 -0.074381 1.057310
- | RE_POSITION Moving by 0.892182 0.039714 1.223540
- | RE_POSITION Moving by -1.657242 -0.394299 -0.113969
- | RE_POSITION Moving by -1.826908 -0.580486 -2.162291
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 393.21 PRESS = 0.0
- Etot = -66.0707 EKtot = 36.3345 EPtot = -102.4052
- BOND = 9.8665 ANGLE = 18.0597 DIHED = 37.5117
- 1-4 NB = 8.5080 1-4 EEL = 199.9229 VDWAALS = 0.4732
- EELEC = -376.7472 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.196110 -1.166281 -1.610156
- | RE_POSITION Moving by 0.387476 -0.540060 0.557623
- | RE_POSITION Moving by 0.898312 -0.149985 -0.115177
- | RE_POSITION Moving by 3.163758 -1.439036 -0.097856
- | RE_POSITION Moving by 3.302236 -0.287954 -0.212397
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 342.86 PRESS = 0.0
- Etot = -58.4135 EKtot = 31.6820 EPtot = -90.0956
- BOND = 8.3157 ANGLE = 25.8217 DIHED = 41.0643
- 1-4 NB = 6.6940 1-4 EEL = 197.3329 VDWAALS = -3.9460
- EELEC = -365.3782 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.201837 0.478922 0.230490
- | RE_POSITION Moving by -2.416391 -2.017285 -0.335475
- | RE_POSITION Moving by -0.655806 0.738387 0.884526
- | RE_POSITION Moving by -1.372591 0.560849 2.015622
- | RE_POSITION Moving by -0.538155 0.401711 -1.159214
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 262.88 PRESS = 0.0
- Etot = -79.1173 EKtot = 24.2909 EPtot = -103.4082
- BOND = 5.6326 ANGLE = 14.3744 DIHED = 35.2219
- 1-4 NB = 9.9728 1-4 EEL = 208.5410 VDWAALS = -1.9037
- EELEC = -375.2471 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.209631 1.493294 -1.004402
- | RE_POSITION Moving by 0.065643 1.168115 -0.266227
- | RE_POSITION Moving by -2.221320 1.126588 1.818606
- | RE_POSITION Moving by -0.308476 0.733136 -0.640735
- | RE_POSITION Moving by 1.487549 -0.402756 -2.857126
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 328.49 PRESS = 0.0
- Etot = -67.4062 EKtot = 30.3538 EPtot = -97.7601
- BOND = 7.8896 ANGLE = 16.1423 DIHED = 37.5120
- 1-4 NB = 7.8149 1-4 EEL = 198.0937 VDWAALS = -2.7317
- EELEC = -362.4809 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.121042 -0.298885 -2.007484
- | RE_POSITION Moving by 0.040842 1.701215 -2.387460
- | RE_POSITION Moving by -0.767910 0.252456 0.698315
- | RE_POSITION Moving by 1.987960 2.436150 0.032044
- | RE_POSITION Moving by 1.939004 1.871732 -0.809021
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 265.94 PRESS = 0.0
- Etot = -72.1871 EKtot = 24.5739 EPtot = -96.7609
- BOND = 7.7042 ANGLE = 17.7838 DIHED = 38.5126
- 1-4 NB = 7.5883 1-4 EEL = 205.7795 VDWAALS = -4.3079
- EELEC = -369.8215 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.664546 1.490702 -1.798527
- | RE_POSITION Moving by -1.467837 1.341480 -0.610538
- | RE_POSITION Moving by 0.740907 -0.010842 0.034866
- | RE_POSITION Moving by -0.304761 1.414402 -0.480804
- | RE_POSITION Moving by -0.685752 -2.902462 -1.839194
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 367.99 PRESS = 0.0
- Etot = -71.9644 EKtot = 34.0038 EPtot = -105.9682
- BOND = 2.8754 ANGLE = 11.6765 DIHED = 36.7539
- 1-4 NB = 9.8238 1-4 EEL = 203.8480 VDWAALS = -1.3129
- EELEC = -369.6330 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.455152 -2.721536 -2.365960
- | RE_POSITION Moving by -0.884870 -0.066917 1.573972
- | RE_POSITION Moving by -1.935987 0.326975 -1.526211
- | RE_POSITION Moving by -1.088170 0.637544 -0.196602
- | RE_POSITION Moving by 0.422364 -1.579452 -0.089240
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 279.63 PRESS = 0.0
- Etot = -71.3400 EKtot = 25.8391 EPtot = -97.1791
- BOND = 10.0885 ANGLE = 17.6754 DIHED = 39.9494
- 1-4 NB = 8.3355 1-4 EEL = 204.2082 VDWAALS = -1.9897
- EELEC = -375.4464 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.891168 -1.015240 -3.018429
- | RE_POSITION Moving by 1.384988 0.597690 -3.221805
- | RE_POSITION Moving by 3.206902 -0.212373 -3.625507
- | RE_POSITION Moving by 0.865416 -1.054111 -1.097001
- | RE_POSITION Moving by -0.316164 -2.865637 0.810471
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 354.67 PRESS = 0.0
- Etot = -50.8873 EKtot = 32.7733 EPtot = -83.6606
- BOND = 5.3253 ANGLE = 25.3428 DIHED = 45.0733
- 1-4 NB = 10.5611 1-4 EEL = 197.0985 VDWAALS = -3.2904
- EELEC = -363.7712 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.270544 0.206478 1.049927
- | RE_POSITION Moving by 1.776328 0.952995 -1.023486
- | RE_POSITION Moving by -0.584806 -0.534400 1.634111
- | RE_POSITION Moving by -1.445480 -0.997660 -1.620547
- | RE_POSITION Moving by 0.030566 0.335707 -1.871297
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 264.39 PRESS = 0.0
- Etot = -65.2913 EKtot = 24.4306 EPtot = -89.7219
- BOND = 5.6368 ANGLE = 20.1762 DIHED = 39.7118
- 1-4 NB = 7.5170 1-4 EEL = 202.2380 VDWAALS = 0.6513
- EELEC = -365.6530 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.085636 -0.351774 1.479659
- | RE_POSITION Moving by 0.668251 -1.099729 -1.285752
- | RE_POSITION Moving by -1.220096 0.112027 -3.072641
- | RE_POSITION Moving by -0.405722 0.454548 -3.152137
- | RE_POSITION Moving by 1.213475 0.061681 -1.252225
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 294.83 PRESS = 0.0
- Etot = -60.6116 EKtot = 27.2440 EPtot = -87.8556
- BOND = 11.5579 ANGLE = 24.7097 DIHED = 38.1015
- 1-4 NB = 10.1022 1-4 EEL = 201.4187 VDWAALS = 3.5297
- EELEC = -377.2753 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.316253 2.227508 1.962785
- | RE_POSITION Moving by -1.589837 0.412508 2.205526
- | RE_POSITION Moving by -1.133238 -1.895587 -0.408434
- | RE_POSITION Moving by -1.117670 -0.301795 -1.171236
- | RE_POSITION Moving by -1.635339 -0.235969 1.593417
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 323.81 PRESS = 0.0
- Etot = -65.9131 EKtot = 29.9213 EPtot = -95.8344
- BOND = 5.1594 ANGLE = 19.4235 DIHED = 33.8153
- 1-4 NB = 10.0324 1-4 EEL = 200.6700 VDWAALS = -4.6413
- EELEC = -360.2937 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) = 302.54 PRESS = 0.0
- Etot = -67.9348 EKtot = 27.9556 EPtot = -95.8903
- BOND = 6.9445 ANGLE = 17.9572 DIHED = 37.6003
- 1-4 NB = 8.7453 1-4 EEL = 202.0267 VDWAALS = -1.8772
- EELEC = -367.2870 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) = 44.47 PRESS = 0.0
- Etot = 5.9348 EKtot = 4.1094 EPtot = 4.2791
- BOND = 2.2665 ANGLE = 3.4217 DIHED = 2.5652
- 1-4 NB = 1.4283 1-4 EEL = 4.0868 VDWAALS = 1.9999
- EELEC = 6.2344 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.47% of List )
- | Other 0.11 (99.53% of List )
- | List time 0.12 ( 0.14% of Nonbo)
- | Short_ene time 74.01 (98.40% of Direc)
- | Other 1.20 ( 1.60% of Direc)
- | Direct Ewald time 75.21 (94.03% of Ewald)
- | Force Adjust 0.18 ( 0.23% of Ewald)
- | Virial junk 0.15 ( 0.19% of Ewald)
- | Start synchronizatio 0.10 ( 0.12% of Ewald)
- | Other 4.34 ( 5.42% of Ewald)
- | Ewald time 79.98 (99.42% of Nonbo)
- | IPS excludes 0.06 ( 0.07% of Nonbo)
- | Other 0.30 ( 0.37% of Nonbo)
- | Nonbond force 80.46 (63.17% of Force)
- | Bond/Angle/Dihedral 46.32 (36.37% of Force)
- | Other 0.59 ( 0.47% of Force)
- | Force time 127.37 (81.25% of Runmd)
- | Shake time 2.54 ( 1.62% of Runmd)
- | Verlet update time 26.36 (16.81% of Runmd)
- | Other 0.49 ( 0.31% of Runmd)
- | Runmd Time 156.76 (100.0% of Total)
- | Other 0.03 ( 0.02% of Total)
- | Total time 156.79 (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) = 156.76 Per Step(ms) = 0.16
- | ns/day = 1102.29 seconds/ns = 78.38
- | -----------------------------------------------------
- | Job began at 08:32:36.581 on 09/22/2020
- | Setup done at 08:32:36.611 on 09/22/2020
- | Run done at 08:35:13.375 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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