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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 08:44:22
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/1-R5
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACALA-R5.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACALA-R5.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACALA-R5.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.375
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 08:44:18
- NATOM = 33 NTYPES = 8 NBONH = 17 MBONA = 15
- NTHETH = 37 MTHETA = 20 NPHIH = 60 MPHIA = 44
- NHPARM = 0 NPARM = 0 NNB = 164 NRES = 3
- NBONA = 15 NTHETA = 20 NPHIA = 44 NUMBND = 12
- NUMANG = 23 NPTRA = 20 NATYP = 11 NPHB = 0
- IFBOX = 0 NMXRS = 12 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 505814
- | Hollerith 104
- | Integer 26008
- | Max Pairs 528
- | nblistReal 396
- | nblist Int 1012690
- | Total 8014 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = -0.00000001
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 82.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 82. NUM_NOSHAKE = 0 CORRECTED RNDFP = 82.
- | TOTAL # of degrees of freedom (RNDF) = 82.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 365
- | TOTAL SIZE OF NONBOND LIST = 365
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 374.41 PRESS = 0.0
- Etot = 9.3874 EKtot = 30.5051 EPtot = -21.1177
- BOND = 0.5206 ANGLE = 2.8019 DIHED = 10.6643
- 1-4 NB = 7.4993 1-4 EEL = 232.2465 VDWAALS = -3.5477
- EELEC = -271.3027 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.738516 1.149750 -0.830998
- | RE_POSITION Moving by 1.841875 -2.881782 -0.327757
- | RE_POSITION Moving by 1.563997 -0.205790 1.871100
- | RE_POSITION Moving by -0.952856 1.876345 -0.424960
- | RE_POSITION Moving by -1.678291 1.285389 1.969638
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 322.90 PRESS = 0.0
- Etot = -43.3588 EKtot = 26.3079 EPtot = -69.6668
- BOND = 4.1697 ANGLE = 19.9063 DIHED = 21.0643
- 1-4 NB = 3.1728 1-4 EEL = 211.2284 VDWAALS = 2.2172
- EELEC = -331.4254 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.483805 -2.357267 -2.717921
- | RE_POSITION Moving by 2.122113 -0.447074 0.193398
- | RE_POSITION Moving by 1.359087 0.181521 -0.279090
- | RE_POSITION Moving by -0.259605 1.512268 0.855938
- | RE_POSITION Moving by 0.108224 -2.352252 -0.271727
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 340.25 PRESS = 0.0
- Etot = -37.3617 EKtot = 27.7215 EPtot = -65.0832
- BOND = 4.9838 ANGLE = 18.6209 DIHED = 22.9201
- 1-4 NB = 2.3479 1-4 EEL = 219.6475 VDWAALS = -1.3375
- EELEC = -332.2659 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.391715 -3.993168 -1.926945
- | RE_POSITION Moving by -2.676123 0.151350 -0.666118
- | RE_POSITION Moving by -0.797221 0.365260 0.292085
- | RE_POSITION Moving by 1.288879 -4.169101 1.853824
- | RE_POSITION Moving by 0.989840 -0.664215 0.166856
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 326.50 PRESS = 0.0
- Etot = -39.7022 EKtot = 26.6014 EPtot = -66.3036
- BOND = 2.9421 ANGLE = 16.4320 DIHED = 24.5346
- 1-4 NB = 3.5665 1-4 EEL = 222.9082 VDWAALS = 1.6911
- EELEC = -338.3781 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.033770 0.665768 1.271392
- | RE_POSITION Moving by 0.479457 2.652846 -1.935729
- | RE_POSITION Moving by -0.612298 1.841853 -2.079825
- | RE_POSITION Moving by -0.467415 1.319236 -0.503257
- | RE_POSITION Moving by 1.042751 0.900599 0.293214
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 255.45 PRESS = 0.0
- Etot = -39.0280 EKtot = 20.8128 EPtot = -59.8408
- BOND = 3.9308 ANGLE = 20.2091 DIHED = 25.4130
- 1-4 NB = 6.5929 1-4 EEL = 214.6409 VDWAALS = 7.8542
- EELEC = -338.4817 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.375445 0.964964 -0.065563
- | RE_POSITION Moving by 0.163946 -1.088150 -3.261495
- | RE_POSITION Moving by -1.709206 -3.105760 0.006198
- | RE_POSITION Moving by 2.890688 0.823581 -0.929438
- | RE_POSITION Moving by 0.440450 -0.362664 1.472115
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 305.63 PRESS = 0.0
- Etot = -37.5024 EKtot = 24.9008 EPtot = -62.4032
- BOND = 2.8914 ANGLE = 22.6733 DIHED = 25.2178
- 1-4 NB = 4.1440 1-4 EEL = 221.1029 VDWAALS = 4.0268
- EELEC = -342.4594 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.066548 0.408806 -0.703108
- | RE_POSITION Moving by 1.097734 -0.455488 1.521051
- | RE_POSITION Moving by 2.569367 2.159823 -0.062248
- | RE_POSITION Moving by -2.504980 -2.431531 0.085489
- | RE_POSITION Moving by 0.564318 -0.684283 0.744382
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 292.87 PRESS = 0.0
- Etot = -35.9341 EKtot = 23.8619 EPtot = -59.7960
- BOND = 7.4958 ANGLE = 17.0734 DIHED = 24.3776
- 1-4 NB = 3.9019 1-4 EEL = 222.3347 VDWAALS = 2.3841
- EELEC = -337.3636 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.658664 -2.025884 -2.805185
- | RE_POSITION Moving by -1.615207 -3.136690 1.534694
- | RE_POSITION Moving by -1.199925 3.163008 -0.134691
- | RE_POSITION Moving by 1.891905 0.761450 -2.669967
- | RE_POSITION Moving by 0.635017 0.784547 1.522933
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 301.96 PRESS = 0.0
- Etot = -36.5839 EKtot = 24.6018 EPtot = -61.1857
- BOND = 4.6975 ANGLE = 24.3074 DIHED = 19.3181
- 1-4 NB = 3.3854 1-4 EEL = 212.7900 VDWAALS = 4.8282
- EELEC = -330.5123 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.641919 -1.115983 3.227319
- | RE_POSITION Moving by -1.840555 1.237800 -0.644936
- | RE_POSITION Moving by -0.646990 1.083599 1.154510
- | RE_POSITION Moving by 1.528198 0.697208 2.442280
- | RE_POSITION Moving by -1.585527 -1.187043 0.348039
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 211.28 PRESS = 0.0
- Etot = -49.5328 EKtot = 17.2138 EPtot = -66.7466
- BOND = 7.3845 ANGLE = 13.1877 DIHED = 22.5989
- 1-4 NB = 4.2658 1-4 EEL = 220.6472 VDWAALS = 4.2384
- EELEC = -339.0691 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.163166 -1.843038 -1.984301
- | RE_POSITION Moving by -1.509683 -3.180112 -0.381301
- | RE_POSITION Moving by -0.290033 0.192486 0.406227
- | RE_POSITION Moving by -0.211029 -1.600918 1.685483
- | RE_POSITION Moving by 0.325257 1.208962 0.468888
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 303.54 PRESS = 0.0
- Etot = -32.6503 EKtot = 24.7308 EPtot = -57.3811
- BOND = 9.8057 ANGLE = 20.9107 DIHED = 22.7928
- 1-4 NB = 3.0988 1-4 EEL = 218.0606 VDWAALS = 9.6756
- EELEC = -341.7252 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.291643 2.178682 -0.007938
- | RE_POSITION Moving by 2.583445 -0.695545 3.192534
- | RE_POSITION Moving by 3.909813 -1.217148 -1.030713
- | RE_POSITION Moving by -0.955630 0.599435 0.596749
- | RE_POSITION Moving by 1.253722 -1.255116 1.373334
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 324.37 PRESS = 0.0
- Etot = -36.6810 EKtot = 26.4279 EPtot = -63.1089
- BOND = 3.1327 ANGLE = 24.0813 DIHED = 23.0663
- 1-4 NB = 3.9760 1-4 EEL = 211.4542 VDWAALS = 2.2665
- EELEC = -331.0859 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.531846 -0.605470 -0.059019
- | RE_POSITION Moving by -0.263069 1.170680 0.831876
- | RE_POSITION Moving by -1.072166 2.314572 -0.373519
- | RE_POSITION Moving by -1.239108 -1.119435 0.001235
- | RE_POSITION Moving by 0.123991 0.566531 4.599741
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 354.66 PRESS = 0.0
- Etot = -30.8423 EKtot = 28.8956 EPtot = -59.7379
- BOND = 8.9029 ANGLE = 25.7399 DIHED = 22.3504
- 1-4 NB = 2.0448 1-4 EEL = 215.3281 VDWAALS = 4.9623
- EELEC = -339.0664 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.822947 2.364713 1.428943
- | RE_POSITION Moving by 4.836037 1.488510 -0.646123
- | RE_POSITION Moving by -0.129482 -0.635138 0.187571
- | RE_POSITION Moving by -0.755015 1.689851 -1.967072
- | RE_POSITION Moving by 0.447549 -2.187173 2.763498
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 291.65 PRESS = 0.0
- Etot = -35.7589 EKtot = 23.7622 EPtot = -59.5211
- BOND = 3.5275 ANGLE = 21.7225 DIHED = 21.6136
- 1-4 NB = 5.5941 1-4 EEL = 222.6153 VDWAALS = 5.0905
- EELEC = -339.6846 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.196343 1.307409 2.950881
- | RE_POSITION Moving by -0.465474 1.248246 0.587476
- | RE_POSITION Moving by 1.453555 0.143209 -1.121190
- | RE_POSITION Moving by -1.223333 -1.269590 -1.182114
- | RE_POSITION Moving by -1.196874 0.012566 0.362207
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 279.27 PRESS = 0.0
- Etot = -40.1508 EKtot = 22.7533 EPtot = -62.9041
- BOND = 4.6220 ANGLE = 18.0159 DIHED = 23.8562
- 1-4 NB = 4.1399 1-4 EEL = 218.9009 VDWAALS = 2.9724
- EELEC = -335.4113 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.010899 0.163159 0.074165
- | RE_POSITION Moving by 2.548249 1.689445 -0.659971
- | RE_POSITION Moving by 3.207035 2.197391 1.382528
- | RE_POSITION Moving by 3.527175 0.188529 0.647244
- | RE_POSITION Moving by 1.919132 -0.441616 -2.709437
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 360.77 PRESS = 0.0
- Etot = -32.9203 EKtot = 29.3938 EPtot = -62.3141
- BOND = 6.1085 ANGLE = 18.8504 DIHED = 22.7429
- 1-4 NB = 3.5367 1-4 EEL = 214.6034 VDWAALS = 6.2918
- EELEC = -334.4479 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.450464 -3.875076 1.093731
- | RE_POSITION Moving by 2.665798 -3.192075 -3.435233
- | RE_POSITION Moving by -0.779110 1.282197 -0.844567
- | RE_POSITION Moving by -0.797609 -0.232338 -1.622647
- | RE_POSITION Moving by -2.561534 0.275552 -0.541527
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 379.11 PRESS = 0.0
- Etot = -35.7937 EKtot = 30.8879 EPtot = -66.6816
- BOND = 7.1716 ANGLE = 16.4824 DIHED = 21.6469
- 1-4 NB = 3.5794 1-4 EEL = 213.1191 VDWAALS = 4.7164
- EELEC = -333.3973 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.213745 2.019468 -1.728548
- | RE_POSITION Moving by -0.692202 0.067921 0.052905
- | RE_POSITION Moving by -1.296410 1.729157 2.244534
- | RE_POSITION Moving by 1.570171 -0.626459 -0.052225
- | RE_POSITION Moving by -3.342696 -1.845715 1.166519
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 336.77 PRESS = 0.0
- Etot = -33.7242 EKtot = 27.4382 EPtot = -61.1624
- BOND = 5.8614 ANGLE = 20.0792 DIHED = 25.9634
- 1-4 NB = 3.7087 1-4 EEL = 220.7231 VDWAALS = 0.0822
- EELEC = -337.5803 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.985377 -2.201174 -0.918956
- | RE_POSITION Moving by -1.054261 -3.645221 -1.166879
- | RE_POSITION Moving by 0.880826 -1.668207 -1.494297
- | RE_POSITION Moving by 0.344917 -0.386757 -1.264028
- | RE_POSITION Moving by 0.581460 -0.437725 -1.913210
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 352.20 PRESS = 0.0
- Etot = -38.7265 EKtot = 28.6958 EPtot = -67.4223
- BOND = 4.6200 ANGLE = 15.0973 DIHED = 22.1250
- 1-4 NB = 3.1620 1-4 EEL = 218.5936 VDWAALS = 4.0841
- EELEC = -335.1043 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.134911 -0.557881 -0.065759
- | RE_POSITION Moving by -0.732341 -1.114831 2.682214
- | RE_POSITION Moving by -0.884328 0.125990 1.792188
- | RE_POSITION Moving by -0.545070 3.351593 -1.119467
- | RE_POSITION Moving by -0.841983 2.128935 1.901880
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 311.82 PRESS = 0.0
- Etot = -39.6797 EKtot = 25.4053 EPtot = -65.0850
- BOND = 4.9822 ANGLE = 14.8974 DIHED = 24.0267
- 1-4 NB = 4.1433 1-4 EEL = 217.9632 VDWAALS = 7.1514
- EELEC = -338.2493 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.519933 0.771883 2.135324
- | RE_POSITION Moving by -0.558795 1.719540 -0.748429
- | RE_POSITION Moving by 1.046309 -0.101939 1.043371
- | RE_POSITION Moving by 0.473282 2.635843 -0.319606
- | RE_POSITION Moving by -1.503265 0.448214 -1.132593
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 362.34 PRESS = 0.0
- Etot = -35.9017 EKtot = 29.5214 EPtot = -65.4232
- BOND = 6.0923 ANGLE = 19.5116 DIHED = 19.1788
- 1-4 NB = 3.3998 1-4 EEL = 213.3698 VDWAALS = 4.0391
- EELEC = -331.0146 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.063411 1.530176 -1.590512
- | RE_POSITION Moving by 1.434888 -0.536494 -0.997030
- | RE_POSITION Moving by 1.691290 0.266719 0.812936
- | RE_POSITION Moving by 0.223290 2.101534 1.706081
- | RE_POSITION Moving by -1.408561 0.519476 -2.216691
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 291.89 PRESS = 0.0
- Etot = -41.1242 EKtot = 23.7819 EPtot = -64.9061
- BOND = 1.8137 ANGLE = 22.8671 DIHED = 21.7199
- 1-4 NB = 4.6920 1-4 EEL = 220.8410 VDWAALS = 3.2791
- EELEC = -340.1189 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.005650 -4.012495 0.981102
- | RE_POSITION Moving by -1.436530 -0.316396 -1.272951
- | RE_POSITION Moving by -1.699655 1.425555 0.748403
- | RE_POSITION Moving by -0.834138 -0.128015 0.226912
- | RE_POSITION Moving by -1.630530 0.572037 0.906743
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 202.95 PRESS = 0.0
- Etot = -50.2024 EKtot = 16.5352 EPtot = -66.7376
- BOND = 5.6354 ANGLE = 16.4350 DIHED = 23.7862
- 1-4 NB = 3.4475 1-4 EEL = 214.3156 VDWAALS = 3.5554
- EELEC = -333.9127 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.105448 3.707316 -1.532363
- | RE_POSITION Moving by 0.631319 1.628760 2.806871
- | RE_POSITION Moving by 1.893687 2.987957 1.063270
- | RE_POSITION Moving by -1.438243 1.321782 -0.084156
- | RE_POSITION Moving by 1.236594 0.858757 -0.916744
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 304.22 PRESS = 0.0
- Etot = -36.1513 EKtot = 24.7862 EPtot = -60.9376
- BOND = 7.8308 ANGLE = 18.5953 DIHED = 25.5101
- 1-4 NB = 4.5065 1-4 EEL = 220.2944 VDWAALS = 4.6848
- EELEC = -342.3595 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.013465 0.174540 -1.254155
- | RE_POSITION Moving by -0.712156 -1.062391 -0.275061
- | RE_POSITION Moving by 0.747452 -1.852010 2.632467
- | RE_POSITION Moving by -3.013574 2.629628 -2.214411
- | RE_POSITION Moving by -2.639490 -0.841104 -1.580376
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 383.50 PRESS = 0.0
- Etot = -22.0336 EKtot = 31.2454 EPtot = -53.2790
- BOND = 7.5436 ANGLE = 20.9871 DIHED = 26.6894
- 1-4 NB = 5.4570 1-4 EEL = 222.4500 VDWAALS = 2.7662
- EELEC = -339.1722 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.662023 -0.557854 -1.592679
- | RE_POSITION Moving by -4.591659 -0.817585 0.108379
- | RE_POSITION Moving by 1.000786 -2.479375 -0.109291
- | RE_POSITION Moving by 0.987727 -1.147676 -2.688986
- | RE_POSITION Moving by -0.705163 -1.261306 0.707864
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 293.89 PRESS = 0.0
- Etot = -43.6655 EKtot = 23.9445 EPtot = -67.6100
- BOND = 2.3883 ANGLE = 15.7849 DIHED = 22.6958
- 1-4 NB = 3.9656 1-4 EEL = 216.0629 VDWAALS = 1.6589
- EELEC = -330.1665 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.153342 -0.842414 0.748065
- | RE_POSITION Moving by -1.465234 -1.362040 0.555337
- | RE_POSITION Moving by -1.052624 0.642540 0.448240
- | RE_POSITION Moving by -1.063024 0.234994 -1.233634
- | RE_POSITION Moving by 1.288410 -0.650636 -0.976749
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 294.97 PRESS = 0.0
- Etot = -38.2348 EKtot = 24.0330 EPtot = -62.2678
- BOND = 9.6659 ANGLE = 17.7744 DIHED = 23.4510
- 1-4 NB = 4.1032 1-4 EEL = 216.1617 VDWAALS = 3.2746
- EELEC = -336.6985 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.831694 -0.309790 -0.192161
- | RE_POSITION Moving by -0.009408 0.365362 -0.511126
- | RE_POSITION Moving by 1.489418 1.211990 -0.785950
- | RE_POSITION Moving by -0.216919 -0.858625 -0.735818
- | RE_POSITION Moving by -1.376218 -2.254385 -1.448400
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 244.39 PRESS = 0.0
- Etot = -46.2425 EKtot = 19.9118 EPtot = -66.1543
- BOND = 4.9220 ANGLE = 18.2519 DIHED = 22.5979
- 1-4 NB = 2.8795 1-4 EEL = 215.9160 VDWAALS = 2.0648
- EELEC = -332.7864 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.102737 1.774054 2.243051
- | RE_POSITION Moving by -1.440572 -1.572396 -1.245645
- | RE_POSITION Moving by 0.232509 1.208216 -2.164382
- | RE_POSITION Moving by -0.579515 1.112000 -0.957551
- | RE_POSITION Moving by 2.515528 1.163769 -0.962632
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 304.88 PRESS = 0.0
- Etot = -43.1804 EKtot = 24.8400 EPtot = -68.0204
- BOND = 3.2677 ANGLE = 19.2616 DIHED = 18.5779
- 1-4 NB = 3.2834 1-4 EEL = 221.3581 VDWAALS = 10.9942
- EELEC = -344.7634 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.308122 2.585116 -1.183145
- | RE_POSITION Moving by 4.812792 -1.301823 -2.975717
- | RE_POSITION Moving by 0.893935 0.851157 -1.873235
- | RE_POSITION Moving by -1.170955 1.216068 -0.691709
- | RE_POSITION Moving by 1.833280 2.347584 0.393064
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 281.17 PRESS = 0.0
- Etot = -29.9986 EKtot = 22.9081 EPtot = -52.9067
- BOND = 9.2107 ANGLE = 24.0092 DIHED = 25.4486
- 1-4 NB = 3.6375 1-4 EEL = 214.5691 VDWAALS = 10.3968
- EELEC = -340.1787 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.473858 1.306885 -0.275404
- | RE_POSITION Moving by -0.148459 -1.640131 -1.586615
- | RE_POSITION Moving by -1.542468 -2.678912 -4.292717
- | RE_POSITION Moving by -0.735280 0.873576 -0.501094
- | RE_POSITION Moving by -0.037370 -0.638025 -0.438438
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 410.13 PRESS = 0.0
- Etot = -27.5274 EKtot = 33.4155 EPtot = -60.9429
- BOND = 4.5619 ANGLE = 20.5550 DIHED = 21.5944
- 1-4 NB = 4.2015 1-4 EEL = 219.7732 VDWAALS = 5.1281
- EELEC = -336.7570 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.611308 0.533793 0.161434
- | RE_POSITION Moving by -1.688838 2.815479 -0.571246
- | RE_POSITION Moving by -2.366626 -0.367132 3.965163
- | RE_POSITION Moving by -1.832581 0.472068 1.394045
- | RE_POSITION Moving by 1.782044 0.968572 3.498530
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 282.85 PRESS = 0.0
- Etot = -35.2705 EKtot = 23.0451 EPtot = -58.3156
- BOND = 8.0127 ANGLE = 21.3664 DIHED = 19.3964
- 1-4 NB = 4.7341 1-4 EEL = 212.8120 VDWAALS = 4.2837
- EELEC = -328.9210 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.630985 -0.545930 0.228845
- | RE_POSITION Moving by -2.442134 1.442763 2.145601
- | RE_POSITION Moving by 0.724561 -0.779768 -0.343015
- | RE_POSITION Moving by 1.258698 0.095901 0.258334
- | RE_POSITION Moving by 0.915952 -0.835280 0.835778
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 304.55 PRESS = 0.0
- Etot = -34.7367 EKtot = 24.8133 EPtot = -59.5499
- BOND = 7.3012 ANGLE = 28.5939 DIHED = 21.9854
- 1-4 NB = 3.2700 1-4 EEL = 212.2180 VDWAALS = 2.2268
- EELEC = -335.1452 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.373758 0.997746 -0.414116
- | RE_POSITION Moving by -1.484624 1.499564 -1.811927
- | RE_POSITION Moving by -0.356877 0.070449 0.372053
- | RE_POSITION Moving by -1.181815 0.424556 1.107275
- | RE_POSITION Moving by -1.910487 1.234868 2.555673
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 255.58 PRESS = 0.0
- Etot = -47.2008 EKtot = 20.8236 EPtot = -68.0244
- BOND = 4.8906 ANGLE = 19.7596 DIHED = 20.4265
- 1-4 NB = 3.4759 1-4 EEL = 207.2438 VDWAALS = 6.3593
- EELEC = -330.1801 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.820577 -0.713888 0.311318
- | RE_POSITION Moving by -0.520264 -0.811719 -1.381790
- | RE_POSITION Moving by -0.294026 -0.203317 2.866088
- | RE_POSITION Moving by -0.851398 -1.701979 -0.167951
- | RE_POSITION Moving by 3.247181 0.102826 -1.060746
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 259.91 PRESS = 0.0
- Etot = -44.1517 EKtot = 21.1763 EPtot = -65.3280
- BOND = 7.0074 ANGLE = 15.8598 DIHED = 21.9051
- 1-4 NB = 3.7102 1-4 EEL = 219.3289 VDWAALS = 5.6246
- EELEC = -338.7639 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.643736 -0.333220 0.603089
- | RE_POSITION Moving by -1.644416 0.389319 0.160797
- | RE_POSITION Moving by -1.544171 1.183878 1.761107
- | RE_POSITION Moving by -3.675977 -1.705883 -0.973078
- | RE_POSITION Moving by -1.136420 0.024751 0.195869
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 349.54 PRESS = 0.0
- Etot = -35.4712 EKtot = 28.4791 EPtot = -63.9503
- BOND = 6.4671 ANGLE = 21.1003 DIHED = 24.2351
- 1-4 NB = 2.7811 1-4 EEL = 214.8100 VDWAALS = 3.6930
- EELEC = -337.0369 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.361648 1.396813 0.815911
- | RE_POSITION Moving by -0.176548 0.452401 0.694883
- | RE_POSITION Moving by -1.207581 1.883813 -0.543899
- | RE_POSITION Moving by 1.681414 1.586155 -1.224802
- | RE_POSITION Moving by -0.608173 0.898140 -2.513563
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 387.23 PRESS = 0.0
- Etot = -30.2362 EKtot = 31.5494 EPtot = -61.7856
- BOND = 5.0509 ANGLE = 24.0402 DIHED = 22.5557
- 1-4 NB = 3.5853 1-4 EEL = 218.1453 VDWAALS = 5.8509
- EELEC = -341.0139 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.288695 -3.370183 0.611211
- | RE_POSITION Moving by -0.869860 -2.147119 0.463844
- | RE_POSITION Moving by -1.048015 0.073084 0.868071
- | RE_POSITION Moving by 2.394603 -0.226874 -0.458734
- | RE_POSITION Moving by 1.076340 -2.513898 -0.632988
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 264.95 PRESS = 0.0
- Etot = -46.6533 EKtot = 21.5870 EPtot = -68.2403
- BOND = 4.1115 ANGLE = 18.7568 DIHED = 20.2805
- 1-4 NB = 3.4045 1-4 EEL = 216.6017 VDWAALS = 4.8928
- EELEC = -336.2883 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.402380 -0.067289 -2.707671
- | RE_POSITION Moving by -2.577988 -0.086763 1.704998
- | RE_POSITION Moving by -3.019976 -0.655887 3.827907
- | RE_POSITION Moving by -3.852321 -0.236766 -0.649221
- | RE_POSITION Moving by -2.127789 -0.009492 -1.148369
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 312.18 PRESS = 0.0
- Etot = -38.6611 EKtot = 25.4347 EPtot = -64.0958
- BOND = 6.4715 ANGLE = 17.2222 DIHED = 22.1106
- 1-4 NB = 3.5903 1-4 EEL = 220.5669 VDWAALS = 1.0230
- EELEC = -335.0804 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.417277 -2.000113 0.808004
- | RE_POSITION Moving by 1.664859 2.134311 -1.345013
- | RE_POSITION Moving by 2.421848 -1.624652 -1.041397
- | RE_POSITION Moving by 2.946053 -2.107565 0.264694
- | RE_POSITION Moving by -0.853847 -0.932194 0.775114
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 310.08 PRESS = 0.0
- Etot = -42.0481 EKtot = 25.2640 EPtot = -67.3121
- BOND = 5.4411 ANGLE = 19.5825 DIHED = 20.9406
- 1-4 NB = 3.9009 1-4 EEL = 216.5513 VDWAALS = 3.5517
- EELEC = -337.2801 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.147317 -2.762180 -0.702929
- | RE_POSITION Moving by 0.305906 -0.098595 -2.113116
- | RE_POSITION Moving by 0.395075 -1.535035 -0.090790
- | RE_POSITION Moving by 1.764205 -0.667568 -0.068029
- | RE_POSITION Moving by -0.690709 1.080127 1.948272
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 343.26 PRESS = 0.0
- Etot = -37.4493 EKtot = 27.9674 EPtot = -65.4166
- BOND = 6.7452 ANGLE = 14.0997 DIHED = 21.4628
- 1-4 NB = 4.0851 1-4 EEL = 217.0050 VDWAALS = 9.7438
- EELEC = -338.5582 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.798585 1.812338 0.383626
- | RE_POSITION Moving by -1.146283 1.391889 -2.100245
- | RE_POSITION Moving by 2.686421 -0.422682 0.735507
- | RE_POSITION Moving by 0.894174 -0.966311 -0.003412
- | RE_POSITION Moving by 0.588808 2.084254 -0.252212
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 263.03 PRESS = 0.0
- Etot = -34.7160 EKtot = 21.4302 EPtot = -56.1462
- BOND = 2.3757 ANGLE = 23.7685 DIHED = 26.4704
- 1-4 NB = 5.4850 1-4 EEL = 216.2728 VDWAALS = 3.1000
- EELEC = -333.6185 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.166650 -1.259609 1.120401
- | RE_POSITION Moving by -0.662567 -2.149837 1.647223
- | RE_POSITION Moving by -1.829163 2.160137 -1.720479
- | RE_POSITION Moving by -0.302104 2.905944 1.068187
- | RE_POSITION Moving by -2.507521 2.040307 1.135121
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 443.23 PRESS = 0.0
- Etot = -30.2911 EKtot = 36.1120 EPtot = -66.4030
- BOND = 10.0120 ANGLE = 14.2117 DIHED = 21.0697
- 1-4 NB = 3.2661 1-4 EEL = 219.8121 VDWAALS = 8.4711
- EELEC = -343.2457 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.159381 1.753510 -0.947729
- | RE_POSITION Moving by -0.840297 -1.743892 -0.857899
- | RE_POSITION Moving by 2.058166 -1.101973 0.761342
- | RE_POSITION Moving by 2.268250 -1.818355 0.536679
- | RE_POSITION Moving by 1.661052 0.555775 1.920180
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 271.33 PRESS = 0.0
- Etot = -41.3904 EKtot = 22.1065 EPtot = -63.4969
- BOND = 5.3348 ANGLE = 17.9357 DIHED = 24.0522
- 1-4 NB = 3.7959 1-4 EEL = 217.4813 VDWAALS = 0.8070
- EELEC = -332.9037 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.490609 -2.175930 3.240608
- | RE_POSITION Moving by -1.125691 1.339282 -1.791330
- | RE_POSITION Moving by 0.498517 0.703669 0.267016
- | RE_POSITION Moving by -1.428232 -0.992898 1.402195
- | RE_POSITION Moving by -0.070315 -1.184398 -0.992072
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 254.21 PRESS = 0.0
- Etot = -37.6466 EKtot = 20.7115 EPtot = -58.3581
- BOND = 5.6437 ANGLE = 18.5661 DIHED = 23.5648
- 1-4 NB = 4.4743 1-4 EEL = 221.4530 VDWAALS = 2.9505
- EELEC = -335.0105 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.728247 1.623258 0.392797
- | RE_POSITION Moving by -0.511856 -1.444978 -0.294258
- | RE_POSITION Moving by -2.672143 -0.395479 0.592890
- | RE_POSITION Moving by -2.581816 -0.697309 1.333741
- | RE_POSITION Moving by -2.509157 -2.597529 0.986571
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 358.97 PRESS = 0.0
- Etot = -33.8713 EKtot = 29.2469 EPtot = -63.1182
- BOND = 5.9140 ANGLE = 19.7690 DIHED = 23.4622
- 1-4 NB = 3.1844 1-4 EEL = 220.6499 VDWAALS = 4.6126
- EELEC = -340.7104 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.286539 2.433623 -0.565106
- | RE_POSITION Moving by -1.833312 -0.577634 1.044082
- | RE_POSITION Moving by 0.247584 -0.200003 -0.667821
- | RE_POSITION Moving by 0.310908 -2.362263 -4.111963
- | RE_POSITION Moving by -1.172029 -1.195870 0.480159
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 324.40 PRESS = 0.0
- Etot = -29.4512 EKtot = 26.4304 EPtot = -55.8816
- BOND = 8.0200 ANGLE = 27.1232 DIHED = 24.5821
- 1-4 NB = 3.6894 1-4 EEL = 222.5121 VDWAALS = 4.5525
- EELEC = -346.3609 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.458979 -0.637775 -0.663005
- | RE_POSITION Moving by 2.597692 -0.146928 0.763084
- | RE_POSITION Moving by 1.311920 -0.061365 0.678535
- | RE_POSITION Moving by 1.169942 0.005148 -1.372531
- | RE_POSITION Moving by 0.559094 -3.900652 -1.598682
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 299.07 PRESS = 0.0
- Etot = -33.2003 EKtot = 24.3663 EPtot = -57.5666
- BOND = 8.8969 ANGLE = 22.0473 DIHED = 23.0254
- 1-4 NB = 5.1363 1-4 EEL = 218.7494 VDWAALS = 3.0051
- EELEC = -338.4268 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.008569 -5.049409 -1.125368
- | RE_POSITION Moving by -1.022882 -2.430325 -1.520275
- | RE_POSITION Moving by 0.395982 -0.715514 1.198492
- | RE_POSITION Moving by -0.923587 0.078207 -0.166274
- | RE_POSITION Moving by 0.742178 -0.917824 -0.416457
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 405.12 PRESS = 0.0
- Etot = -26.0013 EKtot = 33.0069 EPtot = -59.0083
- BOND = 4.4030 ANGLE = 22.7972 DIHED = 27.8214
- 1-4 NB = 3.1572 1-4 EEL = 216.4925 VDWAALS = 3.2428
- EELEC = -336.9225 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.240643 0.668650 -0.842659
- | RE_POSITION Moving by -2.424605 2.468086 1.842645
- | RE_POSITION Moving by -1.470774 -0.824923 -0.593967
- | RE_POSITION Moving by -1.037684 -0.805835 0.422970
- | RE_POSITION Moving by 0.303440 -0.033308 -1.343279
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 247.61 PRESS = 0.0
- Etot = -48.5517 EKtot = 20.1739 EPtot = -68.7256
- BOND = 6.2589 ANGLE = 14.5710 DIHED = 20.0376
- 1-4 NB = 4.0489 1-4 EEL = 219.7383 VDWAALS = 2.8096
- EELEC = -336.1899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.039914 1.615491 -3.111519
- | RE_POSITION Moving by -0.434008 -1.924184 -0.851070
- | RE_POSITION Moving by -3.402947 0.221173 -0.931942
- | RE_POSITION Moving by -6.956704 0.223084 0.181533
- | RE_POSITION Moving by 0.676158 1.730427 -1.779995
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 293.78 PRESS = 0.0
- Etot = -40.7844 EKtot = 23.9360 EPtot = -64.7205
- BOND = 6.4524 ANGLE = 18.9757 DIHED = 19.1754
- 1-4 NB = 3.0678 1-4 EEL = 213.9979 VDWAALS = 5.1874
- EELEC = -331.5770 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.280942 1.546917 0.966400
- | RE_POSITION Moving by 0.600295 0.759465 -1.423441
- | RE_POSITION Moving by -0.775675 0.169565 1.779705
- | RE_POSITION Moving by 1.239411 -0.018015 0.247204
- | RE_POSITION Moving by 2.857618 -0.936716 0.927339
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 314.42 PRESS = 0.0
- Etot = -34.1490 EKtot = 25.6176 EPtot = -59.7666
- BOND = 6.2832 ANGLE = 21.4257 DIHED = 22.9569
- 1-4 NB = 2.8705 1-4 EEL = 216.0796 VDWAALS = -1.3677
- EELEC = -328.0147 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.700555 0.468466 0.890146
- | RE_POSITION Moving by -2.140916 1.242120 0.071183
- | RE_POSITION Moving by -1.287993 4.505637 -0.629706
- | RE_POSITION Moving by 1.770123 1.157988 1.212945
- | RE_POSITION Moving by 1.212103 -1.104545 -1.024552
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 339.46 PRESS = 0.0
- Etot = -38.4418 EKtot = 27.6576 EPtot = -66.0994
- BOND = 4.5442 ANGLE = 16.1627 DIHED = 20.4318
- 1-4 NB = 3.5222 1-4 EEL = 215.7552 VDWAALS = 3.7297
- EELEC = -330.2452 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.382923 -1.677393 -2.590215
- | RE_POSITION Moving by -0.223207 -0.055016 -0.289517
- | RE_POSITION Moving by 1.612895 -0.033339 0.995133
- | RE_POSITION Moving by -1.550616 0.239843 -2.063722
- | RE_POSITION Moving by -0.100298 -0.261231 -3.322417
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 313.03 PRESS = 0.0
- Etot = -38.1427 EKtot = 25.5042 EPtot = -63.6469
- BOND = 2.7519 ANGLE = 23.3118 DIHED = 24.5038
- 1-4 NB = 4.5116 1-4 EEL = 216.4194 VDWAALS = 4.1443
- EELEC = -339.2897 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.238950 0.526240 -2.228557
- | RE_POSITION Moving by -0.448833 0.852079 0.317737
- | RE_POSITION Moving by -0.545668 0.181476 0.137726
- | RE_POSITION Moving by -1.995928 -0.010123 -0.116827
- | RE_POSITION Moving by 1.607068 0.835020 -1.485415
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 261.01 PRESS = 0.0
- Etot = -44.5617 EKtot = 21.2657 EPtot = -65.8275
- BOND = 3.9020 ANGLE = 16.4421 DIHED = 23.2308
- 1-4 NB = 5.4919 1-4 EEL = 219.8163 VDWAALS = 3.8223
- EELEC = -338.5329 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.078357 0.482291 0.102109
- | RE_POSITION Moving by 0.606049 0.264823 0.394809
- | RE_POSITION Moving by 0.096292 -1.577405 1.167877
- | RE_POSITION Moving by 2.343310 1.545039 1.593436
- | RE_POSITION Moving by 1.346698 0.620826 -0.573345
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 269.04 PRESS = 0.0
- Etot = -42.4692 EKtot = 21.9196 EPtot = -64.3889
- BOND = 7.0158 ANGLE = 20.5994 DIHED = 20.2049
- 1-4 NB = 3.9008 1-4 EEL = 211.5680 VDWAALS = 4.8016
- EELEC = -332.4793 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.580546 -0.336610 -1.911314
- | RE_POSITION Moving by 2.984439 -1.077191 -1.124192
- | RE_POSITION Moving by 1.069577 -1.255651 0.964346
- | RE_POSITION Moving by -3.193084 -2.695241 1.888040
- | RE_POSITION Moving by 1.650854 -1.150461 -0.771179
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 371.47 PRESS = 0.0
- Etot = -36.1313 EKtot = 30.2655 EPtot = -66.3968
- BOND = 3.4761 ANGLE = 20.0362 DIHED = 20.7417
- 1-4 NB = 3.5396 1-4 EEL = 219.6037 VDWAALS = 7.5116
- EELEC = -341.3056 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.082042 -1.857134 -3.829376
- | RE_POSITION Moving by -0.161753 0.346665 -0.681402
- | RE_POSITION Moving by -0.073476 -0.212905 0.058018
- | RE_POSITION Moving by 0.792342 -0.712313 -1.375221
- | RE_POSITION Moving by -1.745613 -4.634983 2.423121
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 346.94 PRESS = 0.0
- Etot = -33.0880 EKtot = 28.2669 EPtot = -61.3550
- BOND = 5.0144 ANGLE = 22.8807 DIHED = 23.8498
- 1-4 NB = 4.3405 1-4 EEL = 211.9155 VDWAALS = 3.6206
- EELEC = -332.9765 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.170802 -2.576898 2.174189
- | RE_POSITION Moving by 0.273635 -1.997410 -0.451013
- | RE_POSITION Moving by -1.181051 0.658652 0.405278
- | RE_POSITION Moving by -1.287450 -0.794658 0.408632
- | RE_POSITION Moving by 1.332649 -0.062919 -0.604970
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 335.60 PRESS = 0.0
- Etot = -28.7851 EKtot = 27.3426 EPtot = -56.1277
- BOND = 5.4613 ANGLE = 26.5078 DIHED = 27.3199
- 1-4 NB = 3.6837 1-4 EEL = 219.9532 VDWAALS = 0.3693
- EELEC = -339.4230 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.621534 0.755824 -0.148488
- | RE_POSITION Moving by -0.275340 0.578309 -1.762869
- | RE_POSITION Moving by 3.182903 -0.856866 1.491296
- | RE_POSITION Moving by 0.516288 -1.112275 0.091608
- | RE_POSITION Moving by 1.286277 1.685627 -1.070183
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 332.22 PRESS = 0.0
- Etot = -39.8724 EKtot = 27.0674 EPtot = -66.9397
- BOND = 7.6800 ANGLE = 18.6266 DIHED = 21.5984
- 1-4 NB = 3.3494 1-4 EEL = 215.9964 VDWAALS = 2.4682
- EELEC = -336.6587 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.258677 3.757009 2.119224
- | RE_POSITION Moving by -0.842210 -2.178503 3.128062
- | RE_POSITION Moving by 2.323936 -3.777055 1.975720
- | RE_POSITION Moving by -0.403165 -3.321785 0.760877
- | RE_POSITION Moving by -2.124485 -1.377574 0.845155
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 314.59 PRESS = 0.0
- Etot = -40.4028 EKtot = 25.6313 EPtot = -66.0341
- BOND = 10.2188 ANGLE = 21.0718 DIHED = 21.1253
- 1-4 NB = 2.2088 1-4 EEL = 212.4170 VDWAALS = 2.6812
- EELEC = -335.7570 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.768090 -0.533548 2.500596
- | RE_POSITION Moving by 0.813581 -1.143444 2.296225
- | RE_POSITION Moving by 1.464879 -0.295696 -2.863579
- | RE_POSITION Moving by -1.699201 1.145783 -1.205285
- | RE_POSITION Moving by 1.733712 -1.177267 -0.636764
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 225.96 PRESS = 0.0
- Etot = -45.3050 EKtot = 18.4104 EPtot = -63.7154
- BOND = 4.7976 ANGLE = 19.4352 DIHED = 24.0682
- 1-4 NB = 3.1393 1-4 EEL = 221.3965 VDWAALS = 4.3004
- EELEC = -340.8525 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.070700 -1.177704 -0.663203
- | RE_POSITION Moving by 1.111305 1.376434 0.237570
- | RE_POSITION Moving by -2.190830 -1.843635 -0.355320
- | RE_POSITION Moving by 3.793282 -1.114168 1.204466
- | RE_POSITION Moving by -0.471612 -0.623665 1.176434
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 261.31 PRESS = 0.0
- Etot = -40.3427 EKtot = 21.2904 EPtot = -61.6331
- BOND = 6.1767 ANGLE = 26.6157 DIHED = 20.4774
- 1-4 NB = 3.0999 1-4 EEL = 218.6945 VDWAALS = 2.1989
- EELEC = -338.8961 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.567255 -1.441206 1.910696
- | RE_POSITION Moving by -0.483907 -0.402637 1.210089
- | RE_POSITION Moving by -1.017353 0.483664 1.109734
- | RE_POSITION Moving by 0.202685 1.607556 1.421160
- | RE_POSITION Moving by -1.518862 -0.927962 -0.526312
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 270.94 PRESS = 0.0
- Etot = -40.1293 EKtot = 22.0751 EPtot = -62.2044
- BOND = 6.9824 ANGLE = 14.9622 DIHED = 24.5231
- 1-4 NB = 3.3749 1-4 EEL = 221.1229 VDWAALS = 3.9824
- EELEC = -337.1523 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.223512 -0.814755 2.204313
- | RE_POSITION Moving by 0.481490 -0.171297 1.752660
- | RE_POSITION Moving by 1.326163 -1.188533 1.236382
- | RE_POSITION Moving by 0.091156 -2.679680 -0.050338
- | RE_POSITION Moving by 1.465415 -3.762478 -1.547678
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 339.68 PRESS = 0.0
- Etot = -34.1088 EKtot = 27.6755 EPtot = -61.7842
- BOND = 11.2416 ANGLE = 20.9110 DIHED = 20.2556
- 1-4 NB = 4.1948 1-4 EEL = 212.0965 VDWAALS = 5.5614
- EELEC = -336.0451 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.732487 -4.235779 -0.053778
- | RE_POSITION Moving by -0.768417 2.375150 -1.981166
- | RE_POSITION Moving by -0.535781 2.617061 -2.942115
- | RE_POSITION Moving by 3.035427 -2.296289 -1.478861
- | RE_POSITION Moving by 1.342570 -1.097760 -0.439250
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 270.63 PRESS = 0.0
- Etot = -40.3814 EKtot = 22.0495 EPtot = -62.4309
- BOND = 5.7988 ANGLE = 22.2720 DIHED = 22.0210
- 1-4 NB = 2.4028 1-4 EEL = 214.5154 VDWAALS = 3.2057
- EELEC = -332.6466 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.545757 0.494624 -0.979073
- | RE_POSITION Moving by -0.437849 -1.455727 1.622124
- | RE_POSITION Moving by -1.038265 0.393082 4.236947
- | RE_POSITION Moving by 2.686718 0.880284 2.306149
- | RE_POSITION Moving by 3.208028 -0.814190 -0.397006
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 260.80 PRESS = 0.0
- Etot = -41.1723 EKtot = 21.2489 EPtot = -62.4212
- BOND = 2.9737 ANGLE = 22.5445 DIHED = 23.4454
- 1-4 NB = 4.6756 1-4 EEL = 225.0217 VDWAALS = 0.8179
- EELEC = -341.9000 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.154520 -0.506968 -0.764618
- | RE_POSITION Moving by -2.016152 1.178344 -1.058953
- | RE_POSITION Moving by -1.266114 0.409900 -1.315933
- | RE_POSITION Moving by -0.629461 0.746811 1.676329
- | RE_POSITION Moving by -0.594583 0.316314 -1.856042
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 248.53 PRESS = 0.0
- Etot = -43.8891 EKtot = 20.2492 EPtot = -64.1383
- BOND = 8.0251 ANGLE = 17.2713 DIHED = 22.1504
- 1-4 NB = 3.9486 1-4 EEL = 222.6261 VDWAALS = -0.5716
- EELEC = -337.5884 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.741380 -0.969332 1.497500
- | RE_POSITION Moving by 1.655239 1.022478 -0.742666
- | RE_POSITION Moving by -2.207457 0.165901 -2.623868
- | RE_POSITION Moving by -2.352453 -0.480607 -2.354204
- | RE_POSITION Moving by 1.027393 -0.206362 2.137623
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 353.68 PRESS = 0.0
- Etot = -38.6050 EKtot = 28.8164 EPtot = -67.4214
- BOND = 4.9792 ANGLE = 14.6001 DIHED = 20.3704
- 1-4 NB = 4.4983 1-4 EEL = 221.0888 VDWAALS = 2.4404
- EELEC = -335.3985 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.886131 -0.547952 0.800319
- | RE_POSITION Moving by 1.331930 0.497794 0.012975
- | RE_POSITION Moving by 0.124681 -0.310184 -0.940368
- | RE_POSITION Moving by 0.588921 -1.270176 -3.370493
- | RE_POSITION Moving by -0.080362 -1.379202 1.000283
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 276.88 PRESS = 0.0
- Etot = -37.5961 EKtot = 22.5590 EPtot = -60.1551
- BOND = 6.4144 ANGLE = 20.1757 DIHED = 19.3724
- 1-4 NB = 4.5205 1-4 EEL = 225.6899 VDWAALS = 5.3295
- EELEC = -341.6576 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.448231 -0.925431 -0.561398
- | RE_POSITION Moving by -1.796281 -0.024941 1.884945
- | RE_POSITION Moving by 2.556135 2.327154 0.354220
- | RE_POSITION Moving by -1.842664 -2.308282 0.735344
- | RE_POSITION Moving by -0.197271 1.726569 0.792186
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 270.44 PRESS = 0.0
- Etot = -48.2899 EKtot = 22.0338 EPtot = -70.3237
- BOND = 2.3921 ANGLE = 16.6251 DIHED = 20.4946
- 1-4 NB = 3.9321 1-4 EEL = 216.5845 VDWAALS = 2.3419
- EELEC = -332.6938 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.999668 -0.165714 -1.026346
- | RE_POSITION Moving by 1.170291 0.261772 2.587702
- | RE_POSITION Moving by -1.347453 -1.659512 4.004028
- | RE_POSITION Moving by 0.816007 -1.424330 2.068930
- | RE_POSITION Moving by -2.987207 1.735648 0.287840
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 297.13 PRESS = 0.0
- Etot = -43.0583 EKtot = 24.2087 EPtot = -67.2670
- BOND = 8.0494 ANGLE = 12.8572 DIHED = 18.6471
- 1-4 NB = 2.8283 1-4 EEL = 214.5433 VDWAALS = 7.5630
- EELEC = -331.7553 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.513985 -1.169718 -1.804911
- | RE_POSITION Moving by 1.632312 -0.439194 -1.502870
- | RE_POSITION Moving by 1.656416 -0.434675 1.815717
- | RE_POSITION Moving by 1.568125 3.298881 -1.444981
- | RE_POSITION Moving by 2.696347 1.949298 0.758215
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 333.39 PRESS = 0.0
- Etot = -43.7096 EKtot = 27.1627 EPtot = -70.8723
- BOND = 4.4781 ANGLE = 14.3423 DIHED = 22.0217
- 1-4 NB = 3.0776 1-4 EEL = 215.2282 VDWAALS = 1.1715
- EELEC = -331.1917 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.357186 -0.052730 -0.529544
- | RE_POSITION Moving by -2.174447 -1.130522 0.343764
- | RE_POSITION Moving by -1.552226 -1.824984 2.819686
- | RE_POSITION Moving by -1.773197 -1.346365 1.497012
- | RE_POSITION Moving by 0.036803 -0.304432 0.281548
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 263.42 PRESS = 0.0
- Etot = -38.2724 EKtot = 21.4621 EPtot = -59.7345
- BOND = 5.0593 ANGLE = 22.9717 DIHED = 23.5189
- 1-4 NB = 4.9193 1-4 EEL = 217.5583 VDWAALS = 2.2312
- EELEC = -335.9931 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.646140 -0.366233 0.388979
- | RE_POSITION Moving by -0.731189 0.549705 -1.348515
- | RE_POSITION Moving by 0.706446 -3.549100 -1.390342
- | RE_POSITION Moving by -0.205975 0.241459 1.675905
- | RE_POSITION Moving by 1.724603 -1.265462 0.224403
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 278.85 PRESS = 0.0
- Etot = -45.8321 EKtot = 22.7192 EPtot = -68.5513
- BOND = 3.8476 ANGLE = 21.9656 DIHED = 19.0443
- 1-4 NB = 4.0584 1-4 EEL = 214.7073 VDWAALS = 3.9058
- EELEC = -336.0805 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.093175 -2.057509 -3.062289
- | RE_POSITION Moving by 2.070450 -0.980158 0.022305
- | RE_POSITION Moving by -0.763555 0.235808 -0.365864
- | RE_POSITION Moving by -0.642022 -1.442728 -0.265800
- | RE_POSITION Moving by -1.540361 -0.050631 -0.274582
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 287.58 PRESS = 0.0
- Etot = -44.3515 EKtot = 23.4305 EPtot = -67.7820
- BOND = 6.1546 ANGLE = 15.0095 DIHED = 21.2943
- 1-4 NB = 3.3264 1-4 EEL = 220.7197 VDWAALS = 3.3564
- EELEC = -337.6429 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.319959 0.680626 -1.628904
- | RE_POSITION Moving by 0.275502 -0.892372 0.714052
- | RE_POSITION Moving by 1.529662 0.763672 0.838074
- | RE_POSITION Moving by 1.924336 -1.202635 0.108449
- | RE_POSITION Moving by -3.438942 0.165085 2.489204
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 378.35 PRESS = 0.0
- Etot = -36.2769 EKtot = 30.8259 EPtot = -67.1028
- BOND = 3.5366 ANGLE = 19.0602 DIHED = 20.2292
- 1-4 NB = 4.3922 1-4 EEL = 219.7434 VDWAALS = 9.1061
- EELEC = -343.1705 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.149289 -1.063900 -0.965421
- | RE_POSITION Moving by 1.715419 -0.238278 1.171383
- | RE_POSITION Moving by -1.114643 -0.282220 1.427138
- | RE_POSITION Moving by -2.423208 -0.524301 -1.796403
- | RE_POSITION Moving by -1.320622 2.210327 0.294222
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 395.42 PRESS = 0.0
- Etot = -37.2550 EKtot = 32.2168 EPtot = -69.4718
- BOND = 3.9640 ANGLE = 17.9891 DIHED = 19.4911
- 1-4 NB = 3.9158 1-4 EEL = 219.2273 VDWAALS = 3.4684
- EELEC = -337.5275 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.052578 2.445364 -0.704971
- | RE_POSITION Moving by -0.336030 1.123716 -1.591654
- | RE_POSITION Moving by -2.109834 1.048441 0.931778
- | RE_POSITION Moving by -3.183095 0.441215 -0.566197
- | RE_POSITION Moving by 0.493288 0.467516 -2.427935
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 335.48 PRESS = 0.0
- Etot = -41.6340 EKtot = 27.3332 EPtot = -68.9672
- BOND = 4.7275 ANGLE = 13.4733 DIHED = 20.4333
- 1-4 NB = 4.1647 1-4 EEL = 223.0705 VDWAALS = 5.3769
- EELEC = -340.2134 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.905915 1.094457 -3.301481
- | RE_POSITION Moving by -0.896381 -1.090230 -2.076024
- | RE_POSITION Moving by -2.890392 -2.199476 1.092600
- | RE_POSITION Moving by -2.640309 1.632977 -0.466296
- | RE_POSITION Moving by -0.582137 2.341193 -0.487512
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 266.51 PRESS = 0.0
- Etot = -43.5598 EKtot = 21.7138 EPtot = -65.2736
- BOND = 6.8625 ANGLE = 18.6384 DIHED = 22.0877
- 1-4 NB = 2.6333 1-4 EEL = 220.5559 VDWAALS = 7.4926
- EELEC = -343.5440 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.143294 -1.127837 0.256644
- | RE_POSITION Moving by 0.648819 2.640945 -1.478024
- | RE_POSITION Moving by 1.046659 1.681873 -1.553258
- | RE_POSITION Moving by 0.158729 -1.975283 -1.104741
- | RE_POSITION Moving by -1.559250 0.135966 -0.927171
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 291.75 PRESS = 0.0
- Etot = -43.6807 EKtot = 23.7704 EPtot = -67.4510
- BOND = 5.0399 ANGLE = 18.9765 DIHED = 18.1103
- 1-4 NB = 2.8560 1-4 EEL = 219.3011 VDWAALS = 2.6836
- EELEC = -334.4184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.570633 -0.379987 -0.465187
- | RE_POSITION Moving by 0.588695 2.361757 -0.575170
- | RE_POSITION Moving by -1.729759 -1.025941 -1.047712
- | RE_POSITION Moving by -1.552761 -1.033279 -0.126655
- | RE_POSITION Moving by -1.409389 -0.608502 1.240302
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 300.82 PRESS = 0.0
- Etot = -44.2449 EKtot = 24.5089 EPtot = -68.7538
- BOND = 2.2275 ANGLE = 17.2931 DIHED = 20.6937
- 1-4 NB = 5.0689 1-4 EEL = 220.5837 VDWAALS = 3.6598
- EELEC = -338.2805 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.844898 0.381415 2.578008
- | RE_POSITION Moving by -1.490412 -0.296180 -0.885397
- | RE_POSITION Moving by -3.112517 -0.921854 -0.592234
- | RE_POSITION Moving by 0.808275 -0.651574 -0.401611
- | RE_POSITION Moving by 1.189355 0.184114 -2.634627
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 191.85 PRESS = 0.0
- Etot = -54.8633 EKtot = 15.6307 EPtot = -70.4940
- BOND = 4.7332 ANGLE = 15.4698 DIHED = 21.9777
- 1-4 NB = 3.7901 1-4 EEL = 218.2854 VDWAALS = 2.8222
- EELEC = -337.5724 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.537607 -0.258446 -4.034738
- | RE_POSITION Moving by 2.244160 -1.039953 0.825579
- | RE_POSITION Moving by 0.030122 1.463409 -0.447796
- | RE_POSITION Moving by -1.636317 0.895339 -1.052774
- | RE_POSITION Moving by -1.646604 2.631486 0.794027
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 245.97 PRESS = 0.0
- Etot = -40.6746 EKtot = 20.0401 EPtot = -60.7147
- BOND = 7.7361 ANGLE = 20.1139 DIHED = 20.2240
- 1-4 NB = 5.0629 1-4 EEL = 221.5522 VDWAALS = 2.8829
- EELEC = -338.2868 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.278750 0.507801 4.031529
- | RE_POSITION Moving by 0.688178 1.834471 1.094372
- | RE_POSITION Moving by 0.217857 1.631894 2.628843
- | RE_POSITION Moving by -0.136355 -0.831351 1.913957
- | RE_POSITION Moving by 0.872047 3.815208 1.420573
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 323.19 PRESS = 0.0
- Etot = -37.5053 EKtot = 26.3323 EPtot = -63.8376
- BOND = 1.8038 ANGLE = 22.7115 DIHED = 22.5048
- 1-4 NB = 4.5196 1-4 EEL = 218.6358 VDWAALS = -0.3957
- EELEC = -333.6175 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.458675 1.753631 1.579007
- | RE_POSITION Moving by 1.539957 2.104162 -0.329125
- | RE_POSITION Moving by 2.430453 -1.855293 -1.797566
- | RE_POSITION Moving by 2.721453 -0.858011 1.383830
- | RE_POSITION Moving by 2.173933 3.262127 1.238048
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 275.96 PRESS = 0.0
- Etot = -44.5514 EKtot = 22.4840 EPtot = -67.0353
- BOND = 3.4965 ANGLE = 18.0430 DIHED = 20.2711
- 1-4 NB = 4.4962 1-4 EEL = 221.8397 VDWAALS = 6.4324
- EELEC = -341.6143 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.533468 -1.949092 1.191163
- | RE_POSITION Moving by 1.777339 0.500787 -0.079745
- | RE_POSITION Moving by 2.157059 1.508410 -0.128754
- | RE_POSITION Moving by 1.235934 0.017140 0.439883
- | RE_POSITION Moving by 2.038871 2.858334 -0.318516
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 305.02 PRESS = 0.0
- Etot = -33.7612 EKtot = 24.8513 EPtot = -58.6124
- BOND = 7.9578 ANGLE = 21.8444 DIHED = 20.5965
- 1-4 NB = 3.2160 1-4 EEL = 213.3149 VDWAALS = 2.3638
- EELEC = -327.9059 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.480745 -0.767842 -0.631482
- | RE_POSITION Moving by -4.351732 -1.145337 0.543555
- | RE_POSITION Moving by -4.160627 -1.251608 1.388839
- | RE_POSITION Moving by -0.800993 2.236135 -0.946601
- | RE_POSITION Moving by 0.361978 3.184027 1.430885
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 332.28 PRESS = 0.0
- Etot = -37.4482 EKtot = 27.0725 EPtot = -64.5207
- BOND = 3.3572 ANGLE = 16.8438 DIHED = 23.0041
- 1-4 NB = 5.0826 1-4 EEL = 222.1318 VDWAALS = 7.5799
- EELEC = -342.5199 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.001667 2.582249 3.256169
- | RE_POSITION Moving by -1.912583 2.202561 2.818301
- | RE_POSITION Moving by -0.110534 -0.581649 1.654045
- | RE_POSITION Moving by -0.518076 0.691183 0.844939
- | RE_POSITION Moving by -1.300668 1.549437 2.863595
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 267.29 PRESS = 0.0
- Etot = -48.6943 EKtot = 21.7776 EPtot = -70.4720
- BOND = 4.1157 ANGLE = 15.4871 DIHED = 18.6346
- 1-4 NB = 3.1627 1-4 EEL = 217.8760 VDWAALS = 5.7193
- EELEC = -335.4672 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.271116 0.565976 2.300998
- | RE_POSITION Moving by 1.507191 -1.782662 -1.299371
- | RE_POSITION Moving by 1.704454 -0.789259 1.190680
- | RE_POSITION Moving by -1.101257 2.874430 0.114951
- | RE_POSITION Moving by 1.159584 -2.650281 -1.557220
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 281.16 PRESS = 0.0
- Etot = -47.1990 EKtot = 22.9077 EPtot = -70.1068
- BOND = 2.9484 ANGLE = 15.4569 DIHED = 19.4787
- 1-4 NB = 4.3124 1-4 EEL = 219.5065 VDWAALS = 1.1752
- EELEC = -332.9848 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.333791 -0.350617 0.728394
- | RE_POSITION Moving by 0.488458 -0.079190 1.203529
- | RE_POSITION Moving by 0.715558 -1.657705 2.131795
- | RE_POSITION Moving by -1.937810 -2.646899 0.419970
- | RE_POSITION Moving by -1.294945 0.006442 0.305965
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 318.44 PRESS = 0.0
- Etot = -39.1701 EKtot = 25.9450 EPtot = -65.1151
- BOND = 4.7062 ANGLE = 20.4149 DIHED = 22.7384
- 1-4 NB = 4.8875 1-4 EEL = 215.0720 VDWAALS = 6.0950
- EELEC = -339.0290 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.219574 -0.826617 2.865967
- | RE_POSITION Moving by 1.844193 1.600604 -0.851939
- | RE_POSITION Moving by 1.068749 0.614902 -0.221791
- | RE_POSITION Moving by 0.360453 1.908097 -0.011139
- | RE_POSITION Moving by 2.024866 -3.733116 1.948913
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 350.78 PRESS = 0.0
- Etot = -37.2090 EKtot = 28.5798 EPtot = -65.7888
- BOND = 8.4807 ANGLE = 17.7111 DIHED = 19.1884
- 1-4 NB = 2.6784 1-4 EEL = 215.5722 VDWAALS = 2.0411
- EELEC = -331.4608 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.085178 -3.965053 -1.119211
- | RE_POSITION Moving by 2.454483 -2.813324 -1.900445
- | RE_POSITION Moving by -0.015819 0.057070 -0.687308
- | RE_POSITION Moving by 1.963388 -4.433072 -0.620034
- | RE_POSITION Moving by 0.257998 -0.396064 -2.491225
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 360.91 PRESS = 0.0
- Etot = -36.9969 EKtot = 29.4051 EPtot = -66.4020
- BOND = 4.9931 ANGLE = 14.3066 DIHED = 23.0437
- 1-4 NB = 3.9198 1-4 EEL = 220.6043 VDWAALS = 1.0498
- EELEC = -334.3192 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.832765 -1.369286 0.119432
- | RE_POSITION Moving by 3.213862 -0.273526 -1.667985
- | RE_POSITION Moving by -0.007893 0.992395 3.854587
- | RE_POSITION Moving by -0.643718 -0.353260 -0.018141
- | RE_POSITION Moving by -0.733016 0.937005 1.979902
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 321.10 PRESS = 0.0
- Etot = -43.5668 EKtot = 26.1613 EPtot = -69.7281
- BOND = 3.8261 ANGLE = 15.3078 DIHED = 20.9301
- 1-4 NB = 4.5971 1-4 EEL = 216.0381 VDWAALS = 1.0330
- EELEC = -331.4603 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.177448 -1.909308 1.572983
- | RE_POSITION Moving by 0.168730 -2.556174 1.585606
- | RE_POSITION Moving by 0.170895 -1.984219 -0.895155
- | RE_POSITION Moving by 0.688147 -1.983164 1.067078
- | RE_POSITION Moving by 2.171771 -1.164063 2.514353
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 329.40 PRESS = 0.0
- Etot = -29.0464 EKtot = 26.8375 EPtot = -55.8840
- BOND = 9.2455 ANGLE = 20.4279 DIHED = 24.1631
- 1-4 NB = 3.9543 1-4 EEL = 216.3496 VDWAALS = 8.5865
- EELEC = -338.6110 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.125933 1.199291 -1.128327
- | RE_POSITION Moving by 0.614786 -0.960322 -0.391701
- | RE_POSITION Moving by -1.180702 0.709012 0.771915
- | RE_POSITION Moving by -1.015467 -0.881091 1.632662
- | RE_POSITION Moving by -0.147255 -0.527414 1.162799
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 308.19 PRESS = 0.0
- Etot = -37.8078 EKtot = 25.1096 EPtot = -62.9174
- BOND = 4.0929 ANGLE = 22.2595 DIHED = 22.0364
- 1-4 NB = 4.0238 1-4 EEL = 224.6471 VDWAALS = 4.5911
- EELEC = -344.5681 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.374947 2.391201 1.533618
- | RE_POSITION Moving by -1.183147 2.096243 -1.314994
- | RE_POSITION Moving by -0.979599 3.398559 -3.201060
- | RE_POSITION Moving by -2.199706 -0.783829 -1.627702
- | RE_POSITION Moving by 0.441008 -0.056612 2.520122
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 375.27 PRESS = 0.0
- Etot = -32.9914 EKtot = 30.5753 EPtot = -63.5668
- BOND = 6.8316 ANGLE = 17.1994 DIHED = 18.1167
- 1-4 NB = 4.1274 1-4 EEL = 219.6499 VDWAALS = 6.3350
- EELEC = -335.8268 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.912089 -2.204042 -1.495962
- | RE_POSITION Moving by -0.437502 0.093648 -1.767558
- | RE_POSITION Moving by 0.708882 0.672972 1.386158
- | RE_POSITION Moving by -0.377187 1.030151 1.989948
- | RE_POSITION Moving by -0.793052 0.430809 0.247536
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 312.37 PRESS = 0.0
- Etot = -36.5783 EKtot = 25.4503 EPtot = -62.0286
- BOND = 8.2399 ANGLE = 15.8944 DIHED = 22.9958
- 1-4 NB = 3.2829 1-4 EEL = 217.3196 VDWAALS = 0.3344
- EELEC = -330.0955 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.222062 1.584854 2.085661
- | RE_POSITION Moving by 0.842890 -2.571177 1.178342
- | RE_POSITION Moving by -1.087928 -0.159083 2.288023
- | RE_POSITION Moving by 0.019495 -0.453717 1.712785
- | RE_POSITION Moving by 0.769184 -0.852656 -1.305293
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 287.47 PRESS = 0.0
- Etot = -36.4207 EKtot = 23.4219 EPtot = -59.8427
- BOND = 6.2372 ANGLE = 22.4216 DIHED = 23.6226
- 1-4 NB = 3.0019 1-4 EEL = 213.6927 VDWAALS = 2.3232
- EELEC = -331.1418 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.945988 0.655364 -1.560376
- | RE_POSITION Moving by 0.189322 -0.651376 -0.705581
- | RE_POSITION Moving by -0.283291 -0.105512 -1.224847
- | RE_POSITION Moving by 1.402799 -1.374056 0.336565
- | RE_POSITION Moving by 1.227913 1.145866 0.843017
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 352.47 PRESS = 0.0
- Etot = -36.3864 EKtot = 28.7171 EPtot = -65.1035
- BOND = 6.0774 ANGLE = 20.6425 DIHED = 23.0639
- 1-4 NB = 3.0831 1-4 EEL = 217.4497 VDWAALS = 1.8564
- EELEC = -337.2765 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.413009 -0.947904 -0.109732
- | RE_POSITION Moving by 0.173500 -1.008525 -2.183863
- | RE_POSITION Moving by 0.458703 -0.076759 -0.534135
- | RE_POSITION Moving by 3.017897 2.262647 -0.839333
- | RE_POSITION Moving by -0.323393 0.887277 -0.698547
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 313.30 PRESS = 0.0
- Etot = -40.2263 EKtot = 25.5263 EPtot = -65.7526
- BOND = 3.1277 ANGLE = 21.6471 DIHED = 20.8755
- 1-4 NB = 3.5942 1-4 EEL = 221.1273 VDWAALS = 2.9346
- EELEC = -339.0591 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.687518 -0.506151 0.318039
- | RE_POSITION Moving by -0.954152 -0.492148 -0.387096
- | RE_POSITION Moving by -1.089770 1.762188 -0.431393
- | RE_POSITION Moving by 1.110813 -0.109212 -1.907393
- | RE_POSITION Moving by -1.448047 0.095754 -0.010473
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 308.16 PRESS = 0.0
- Etot = -44.8435 EKtot = 25.1077 EPtot = -69.9511
- BOND = 1.4103 ANGLE = 18.9160 DIHED = 18.6544
- 1-4 NB = 4.2824 1-4 EEL = 217.6637 VDWAALS = 4.5831
- EELEC = -335.4610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.310786 -1.456745 -1.663851
- | RE_POSITION Moving by -0.321663 -1.516903 0.171748
- | RE_POSITION Moving by 1.075636 -0.368568 0.347641
- | RE_POSITION Moving by -1.122281 -1.510287 2.159866
- | RE_POSITION Moving by 0.492475 0.666125 1.689453
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 293.94 PRESS = 0.0
- Etot = -36.4459 EKtot = 23.9490 EPtot = -60.3949
- BOND = 9.4529 ANGLE = 16.3681 DIHED = 23.8731
- 1-4 NB = 3.2668 1-4 EEL = 217.0954 VDWAALS = 2.6385
- EELEC = -333.0899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.861384 1.587626 0.568554
- | RE_POSITION Moving by -0.608439 -1.047205 -1.323699
- | RE_POSITION Moving by 1.318451 -0.141975 0.707025
- | RE_POSITION Moving by -2.624639 2.391947 0.179224
- | RE_POSITION Moving by -0.421857 -0.042473 -0.158124
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 274.71 PRESS = 0.0
- Etot = -38.8004 EKtot = 22.3820 EPtot = -61.1824
- BOND = 4.9315 ANGLE = 24.5521 DIHED = 20.6341
- 1-4 NB = 3.4884 1-4 EEL = 211.5578 VDWAALS = 3.0198
- EELEC = -329.3661 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.647496 0.369176 2.074198
- | RE_POSITION Moving by 2.888373 1.535024 1.393769
- | RE_POSITION Moving by 1.266651 -0.972079 -3.353824
- | RE_POSITION Moving by 0.860918 -2.096435 -0.650774
- | RE_POSITION Moving by 1.849368 -0.900893 -2.962819
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 254.42 PRESS = 0.0
- Etot = -43.0470 EKtot = 20.7291 EPtot = -63.7762
- BOND = 3.3169 ANGLE = 19.1406 DIHED = 21.2225
- 1-4 NB = 3.8428 1-4 EEL = 215.3970 VDWAALS = 0.6870
- EELEC = -327.3830 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.161979 1.090157 0.361691
- | RE_POSITION Moving by -0.707424 -0.138301 -0.031094
- | RE_POSITION Moving by -1.667211 2.110700 -0.981037
- | RE_POSITION Moving by -0.597667 4.605304 -1.953555
- | RE_POSITION Moving by -1.399386 1.963579 -8.038940
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 263.88 PRESS = 0.0
- Etot = -39.2910 EKtot = 21.4992 EPtot = -60.7902
- BOND = 2.9435 ANGLE = 23.9807 DIHED = 20.2612
- 1-4 NB = 4.6761 1-4 EEL = 219.9842 VDWAALS = 8.1726
- EELEC = -340.8085 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.878033 -1.858524 -1.710676
- | RE_POSITION Moving by -0.326109 1.344240 -1.736927
- | RE_POSITION Moving by 0.818151 2.207426 -1.514786
- | RE_POSITION Moving by -2.312627 1.847999 -0.616543
- | RE_POSITION Moving by -2.223682 3.340467 -1.958543
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 324.50 PRESS = 0.0
- Etot = -39.8100 EKtot = 26.4387 EPtot = -66.2487
- BOND = 7.4184 ANGLE = 15.3489 DIHED = 19.6462
- 1-4 NB = 3.3938 1-4 EEL = 218.3041 VDWAALS = 3.1289
- EELEC = -333.4889 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.307008 0.167195 2.297221
- | RE_POSITION Moving by 1.007550 1.019808 2.966449
- | RE_POSITION Moving by 0.760376 -0.841635 -0.890260
- | RE_POSITION Moving by -1.795110 -2.166523 -0.287832
- | RE_POSITION Moving by -0.833012 -0.626537 0.274173
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 302.32 PRESS = 0.0
- Etot = -37.1220 EKtot = 24.6313 EPtot = -61.7533
- BOND = 8.4916 ANGLE = 14.5983 DIHED = 25.3270
- 1-4 NB = 2.4434 1-4 EEL = 218.5945 VDWAALS = 2.0619
- EELEC = -333.2700 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.291634 -1.327135 -0.803013
- | RE_POSITION Moving by -1.712954 1.524901 -0.678615
- | RE_POSITION Moving by -2.892489 2.120559 -0.201426
- | RE_POSITION Moving by 1.585528 -1.220492 0.058350
- | RE_POSITION Moving by -4.176367 -0.046612 -1.171443
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 329.47 PRESS = 0.0
- Etot = -40.5166 EKtot = 26.8436 EPtot = -67.3602
- BOND = 4.5372 ANGLE = 16.3511 DIHED = 23.4099
- 1-4 NB = 3.1518 1-4 EEL = 221.2078 VDWAALS = 3.9997
- EELEC = -340.0179 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.491373 1.018546 2.493386
- | RE_POSITION Moving by -1.119521 0.806984 0.739601
- | RE_POSITION Moving by -2.378005 0.331001 1.599103
- | RE_POSITION Moving by 0.467815 1.864523 1.108379
- | RE_POSITION Moving by 4.214018 -1.108467 -1.079753
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 317.83 PRESS = 0.0
- Etot = -40.1115 EKtot = 25.8954 EPtot = -66.0069
- BOND = 5.9176 ANGLE = 21.8200 DIHED = 21.9075
- 1-4 NB = 2.2566 1-4 EEL = 219.1611 VDWAALS = 2.2834
- EELEC = -339.3531 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.324113 0.886754 -0.135199
- | RE_POSITION Moving by -1.792444 1.006299 1.206400
- | RE_POSITION Moving by -1.457099 1.783995 -0.089718
- | RE_POSITION Moving by 0.502856 1.740542 -0.797054
- | RE_POSITION Moving by -0.740778 0.340455 0.450902
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 297.39 PRESS = 0.0
- Etot = -36.5665 EKtot = 24.2294 EPtot = -60.7959
- BOND = 4.6495 ANGLE = 24.2593 DIHED = 19.1753
- 1-4 NB = 3.7886 1-4 EEL = 217.9396 VDWAALS = 4.8501
- EELEC = -335.4583 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.335273 1.444798 0.707944
- | RE_POSITION Moving by 0.385461 -1.330995 -0.571550
- | RE_POSITION Moving by -1.884292 1.490075 -0.607306
- | RE_POSITION Moving by -0.703318 3.915895 1.407125
- | RE_POSITION Moving by 1.002809 -0.029251 0.409369
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 234.34 PRESS = 0.0
- Etot = -42.2182 EKtot = 19.0927 EPtot = -61.3109
- BOND = 3.6858 ANGLE = 17.3884 DIHED = 23.3721
- 1-4 NB = 4.6199 1-4 EEL = 224.3849 VDWAALS = 5.7549
- EELEC = -340.5170 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.225025 -0.748876 0.458864
- | RE_POSITION Moving by 1.451738 0.973330 -1.563500
- | RE_POSITION Moving by 1.956611 1.897637 -0.091937
- | RE_POSITION Moving by -0.001049 2.921129 0.471453
- | RE_POSITION Moving by -2.490031 1.037524 1.181799
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 237.71 PRESS = 0.0
- Etot = -50.7624 EKtot = 19.3675 EPtot = -70.1299
- BOND = 1.9544 ANGLE = 13.8666 DIHED = 20.9387
- 1-4 NB = 4.4759 1-4 EEL = 220.9543 VDWAALS = 5.0978
- EELEC = -337.4177 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.693588 -3.536942 -1.525688
- | RE_POSITION Moving by -0.018882 -0.659405 1.106791
- | RE_POSITION Moving by -1.286183 -0.197051 -0.389329
- | RE_POSITION Moving by -1.992014 2.375923 2.122134
- | RE_POSITION Moving by -1.327275 1.308550 0.116497
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 338.64 PRESS = 0.0
- Etot = -44.2632 EKtot = 27.5903 EPtot = -71.8535
- BOND = 2.6392 ANGLE = 13.4580 DIHED = 21.0191
- 1-4 NB = 3.6827 1-4 EEL = 218.0011 VDWAALS = 5.6972
- EELEC = -336.3506 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.745584 -0.091292 -1.289537
- | RE_POSITION Moving by -0.470612 -2.968631 0.414671
- | RE_POSITION Moving by 0.681761 1.270060 1.416647
- | RE_POSITION Moving by 1.431968 -2.783803 2.740288
- | RE_POSITION Moving by -0.258851 -0.670794 2.065552
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 283.93 PRESS = 0.0
- Etot = -43.1153 EKtot = 23.1334 EPtot = -66.2487
- BOND = 8.2647 ANGLE = 14.1440 DIHED = 21.3717
- 1-4 NB = 4.2265 1-4 EEL = 212.9630 VDWAALS = 2.5799
- EELEC = -329.7985 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.370146 -1.363755 2.931168
- | RE_POSITION Moving by 1.532498 -1.312153 0.795541
- | RE_POSITION Moving by 0.725420 -1.376004 1.278356
- | RE_POSITION Moving by -0.294798 -1.005215 -1.185021
- | RE_POSITION Moving by 0.322794 0.270275 -1.136699
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 297.00 PRESS = 0.0
- Etot = -34.8763 EKtot = 24.1982 EPtot = -59.0745
- BOND = 3.6622 ANGLE = 19.3251 DIHED = 19.1592
- 1-4 NB = 4.6161 1-4 EEL = 214.2265 VDWAALS = 1.2817
- EELEC = -321.3452 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.933516 -0.060794 0.603534
- | RE_POSITION Moving by -1.760658 -2.460534 2.709100
- | RE_POSITION Moving by -2.286556 1.385611 -3.744387
- | RE_POSITION Moving by 1.993420 0.592994 -1.844176
- | RE_POSITION Moving by 0.784029 -0.042666 2.340231
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 327.61 PRESS = 0.0
- Etot = -36.7959 EKtot = 26.6924 EPtot = -63.4882
- BOND = 2.5173 ANGLE = 19.5140 DIHED = 21.7905
- 1-4 NB = 3.8781 1-4 EEL = 215.7619 VDWAALS = 2.5928
- EELEC = -329.5429 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.065396 0.407770 -0.034681
- | RE_POSITION Moving by -0.411627 2.004225 -0.225951
- | RE_POSITION Moving by -1.117765 2.259639 -1.036946
- | RE_POSITION Moving by 1.375984 2.108605 -0.367952
- | RE_POSITION Moving by 1.453493 0.976956 -0.967605
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 409.45 PRESS = 0.0
- Etot = -33.7534 EKtot = 33.3596 EPtot = -67.1130
- BOND = 4.5048 ANGLE = 16.6165 DIHED = 22.9166
- 1-4 NB = 2.6677 1-4 EEL = 220.6871 VDWAALS = 2.4199
- EELEC = -336.9257 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.763323 0.402524 -2.406590
- | RE_POSITION Moving by -0.979049 -0.396419 -1.896762
- | RE_POSITION Moving by -0.581622 0.799207 0.315728
- | RE_POSITION Moving by 0.053033 -0.952736 -0.587992
- | RE_POSITION Moving by 0.482049 0.323977 -0.831447
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 301.30 PRESS = 0.0
- Etot = -41.5436 EKtot = 24.5483 EPtot = -66.0920
- BOND = 6.5220 ANGLE = 19.2110 DIHED = 21.6662
- 1-4 NB = 2.9660 1-4 EEL = 217.2389 VDWAALS = 5.1830
- EELEC = -338.8792 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.647040 -0.631225 1.027888
- | RE_POSITION Moving by 0.905391 -1.602702 -0.733464
- | RE_POSITION Moving by -0.840457 -1.329602 1.025257
- | RE_POSITION Moving by 0.853458 -1.869019 -0.105371
- | RE_POSITION Moving by 0.808856 0.546217 -2.328353
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 305.23 PRESS = 0.0
- Etot = -43.1037 EKtot = 24.8687 EPtot = -67.9724
- BOND = 8.0316 ANGLE = 17.0991 DIHED = 18.1089
- 1-4 NB = 4.0036 1-4 EEL = 217.6148 VDWAALS = 1.0707
- EELEC = -333.9012 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.628085 2.164043 -1.411471
- | RE_POSITION Moving by -2.028574 2.999570 -0.494638
- | RE_POSITION Moving by -0.630104 -0.487488 0.775316
- | RE_POSITION Moving by 2.533487 0.266593 2.658262
- | RE_POSITION Moving by 1.935956 -0.648990 0.325085
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 408.59 PRESS = 0.0
- Etot = -27.1234 EKtot = 33.2902 EPtot = -60.4135
- BOND = 3.1597 ANGLE = 22.8052 DIHED = 21.9470
- 1-4 NB = 3.5120 1-4 EEL = 219.8886 VDWAALS = 8.7319
- EELEC = -340.4579 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.019888 1.390797 1.369173
- | RE_POSITION Moving by -0.032248 2.136445 -0.466520
- | RE_POSITION Moving by 0.163006 -1.067465 0.064790
- | RE_POSITION Moving by -0.931569 -1.486578 1.259386
- | RE_POSITION Moving by -1.224766 -3.409939 3.492342
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 280.32 PRESS = 0.0
- Etot = -38.8773 EKtot = 22.8392 EPtot = -61.7165
- BOND = 6.7621 ANGLE = 18.1846 DIHED = 20.3755
- 1-4 NB = 3.3778 1-4 EEL = 211.2429 VDWAALS = 2.4506
- EELEC = -324.1100 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.892210 -0.806841 1.025113
- | RE_POSITION Moving by 0.319747 1.840267 -1.013703
- | RE_POSITION Moving by 2.237290 0.293318 2.805538
- | RE_POSITION Moving by -0.353981 -1.076709 1.275331
- | RE_POSITION Moving by -4.062372 -0.472127 -2.328431
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 346.08 PRESS = 0.0
- Etot = -36.6973 EKtot = 28.1970 EPtot = -64.8943
- BOND = 6.7844 ANGLE = 20.6769 DIHED = 22.2553
- 1-4 NB = 3.0558 1-4 EEL = 212.2490 VDWAALS = 4.3401
- EELEC = -334.2559 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.119936 -2.213504 -2.405176
- | RE_POSITION Moving by 1.450153 0.181659 -2.438209
- | RE_POSITION Moving by -1.924465 -1.185555 -0.986418
- | RE_POSITION Moving by 0.735762 -0.539017 0.548583
- | RE_POSITION Moving by -0.153572 -0.039579 0.686492
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 336.95 PRESS = 0.0
- Etot = -33.5110 EKtot = 27.4531 EPtot = -60.9641
- BOND = 7.0444 ANGLE = 24.0434 DIHED = 19.8875
- 1-4 NB = 3.5143 1-4 EEL = 217.2042 VDWAALS = 3.0523
- EELEC = -335.7101 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.757693 -1.035684 -0.723647
- | RE_POSITION Moving by -0.056167 0.983933 0.340707
- | RE_POSITION Moving by -1.530286 -2.438437 0.595154
- | RE_POSITION Moving by -2.214364 2.475968 1.946878
- | RE_POSITION Moving by -0.771009 -0.010556 0.484870
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 271.79 PRESS = 0.0
- Etot = -40.6972 EKtot = 22.1437 EPtot = -62.8409
- BOND = 5.4843 ANGLE = 21.2321 DIHED = 22.4936
- 1-4 NB = 4.5753 1-4 EEL = 217.3379 VDWAALS = 7.5276
- EELEC = -341.4917 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.555817 -3.862588 0.168885
- | RE_POSITION Moving by -1.222660 -2.920221 1.565960
- | RE_POSITION Moving by -1.852291 -0.130774 3.790374
- | RE_POSITION Moving by 0.451040 0.059506 1.212545
- | RE_POSITION Moving by -0.548078 1.365484 0.017349
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 285.61 PRESS = 0.0
- Etot = -44.5765 EKtot = 23.2699 EPtot = -67.8465
- BOND = 4.2627 ANGLE = 19.7122 DIHED = 21.0928
- 1-4 NB = 3.3333 1-4 EEL = 216.8718 VDWAALS = 1.3569
- EELEC = -334.4762 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.936754 -1.348401 -0.614876
- | RE_POSITION Moving by 2.477090 -1.864496 -0.459866
- | RE_POSITION Moving by 1.750298 0.498584 -3.031283
- | RE_POSITION Moving by -1.491635 0.304374 -2.379792
- | RE_POSITION Moving by -1.289706 0.083482 -0.406363
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 244.24 PRESS = 0.0
- Etot = -43.9703 EKtot = 19.8995 EPtot = -63.8698
- BOND = 7.0610 ANGLE = 19.4582 DIHED = 22.7545
- 1-4 NB = 3.3775 1-4 EEL = 218.2063 VDWAALS = 2.3377
- EELEC = -337.0650 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.426097 0.457769 -0.360749
- | RE_POSITION Moving by -0.602374 -2.743888 -1.193486
- | RE_POSITION Moving by -3.531441 -2.183715 -0.756596
- | RE_POSITION Moving by -2.958910 -1.654019 -0.573935
- | RE_POSITION Moving by -1.500010 -1.177619 0.789240
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 275.67 PRESS = 0.0
- Etot = -33.7323 EKtot = 22.4599 EPtot = -56.1922
- BOND = 8.9886 ANGLE = 21.9708 DIHED = 24.0721
- 1-4 NB = 3.5788 1-4 EEL = 218.5435 VDWAALS = 0.1502
- EELEC = -333.4962 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.629970 1.526190 2.161793
- | RE_POSITION Moving by -1.330407 0.013588 1.353727
- | RE_POSITION Moving by -1.097143 -2.011592 0.139299
- | RE_POSITION Moving by -0.344819 -1.593010 -1.447133
- | RE_POSITION Moving by 0.986713 -1.132208 0.756657
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 321.38 PRESS = 0.0
- Etot = -41.0180 EKtot = 26.1843 EPtot = -67.2023
- BOND = 4.7826 ANGLE = 18.9529 DIHED = 20.6512
- 1-4 NB = 3.4340 1-4 EEL = 218.4871 VDWAALS = 2.2746
- EELEC = -335.7846 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.704995 0.964311 -0.919674
- | RE_POSITION Moving by 0.399667 2.732200 -0.350685
- | RE_POSITION Moving by -0.265532 0.577895 -2.903414
- | RE_POSITION Moving by 0.184858 -1.668957 -2.590048
- | RE_POSITION Moving by -0.046908 -1.737577 0.064441
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 363.34 PRESS = 0.0
- Etot = -35.0117 EKtot = 29.6031 EPtot = -64.6148
- BOND = 6.0579 ANGLE = 21.3314 DIHED = 23.9437
- 1-4 NB = 2.7254 1-4 EEL = 216.9121 VDWAALS = 1.8266
- EELEC = -337.4118 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.681829 -0.824907 -0.798155
- | RE_POSITION Moving by -0.151738 -0.201740 -2.357486
- | RE_POSITION Moving by -2.041636 -0.494571 0.690162
- | RE_POSITION Moving by 3.048958 1.437008 -0.442611
- | RE_POSITION Moving by 2.616005 1.285434 -0.875807
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 311.28 PRESS = 0.0
- Etot = -38.0828 EKtot = 25.3611 EPtot = -63.4439
- BOND = 6.9512 ANGLE = 22.7597 DIHED = 21.8883
- 1-4 NB = 3.7254 1-4 EEL = 212.7270 VDWAALS = 2.8585
- EELEC = -334.3541 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.473992 -0.278589 -0.195233
- | RE_POSITION Moving by -1.146077 1.439466 -0.514341
- | RE_POSITION Moving by -1.342302 0.598467 2.130983
- | RE_POSITION Moving by -2.890310 0.023878 2.069006
- | RE_POSITION Moving by -0.657663 -0.258194 0.685477
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 249.16 PRESS = 0.0
- Etot = -46.8030 EKtot = 20.3004 EPtot = -67.1033
- BOND = 5.0173 ANGLE = 17.3469 DIHED = 22.0894
- 1-4 NB = 3.2817 1-4 EEL = 217.2608 VDWAALS = 4.4540
- EELEC = -336.5534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.907542 0.070353 1.210985
- | RE_POSITION Moving by -1.048017 -0.979984 1.432068
- | RE_POSITION Moving by -1.054969 0.267806 -0.849627
- | RE_POSITION Moving by 0.183358 -1.150033 -2.838846
- | RE_POSITION Moving by -1.246774 0.847548 1.336662
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 326.92 PRESS = 0.0
- Etot = -36.9245 EKtot = 26.6359 EPtot = -63.5604
- BOND = 5.1064 ANGLE = 19.3622 DIHED = 24.2791
- 1-4 NB = 4.2108 1-4 EEL = 218.7176 VDWAALS = 6.4856
- EELEC = -341.7220 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.871937 2.169844 -2.180851
- | RE_POSITION Moving by -3.709090 -1.451051 -4.828830
- | RE_POSITION Moving by -1.769558 1.392591 -1.059306
- | RE_POSITION Moving by 0.667259 0.111733 0.848552
- | RE_POSITION Moving by -1.150674 0.433959 -3.004320
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 307.76 PRESS = 0.0
- Etot = -43.1732 EKtot = 25.0749 EPtot = -68.2481
- BOND = 4.0281 ANGLE = 15.5960 DIHED = 19.2006
- 1-4 NB = 3.6883 1-4 EEL = 220.7829 VDWAALS = 8.6950
- EELEC = -340.2390 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.993737 0.775089 1.097749
- | RE_POSITION Moving by -2.152151 1.021729 -2.060598
- | RE_POSITION Moving by -1.219704 -1.638269 -3.182874
- | RE_POSITION Moving by 1.494032 -2.384571 -0.880618
- | RE_POSITION Moving by 1.961174 -2.907493 0.103478
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 324.85 PRESS = 0.0
- Etot = -35.7515 EKtot = 26.4674 EPtot = -62.2189
- BOND = 6.1221 ANGLE = 22.9493 DIHED = 21.8667
- 1-4 NB = 3.7615 1-4 EEL = 215.7484 VDWAALS = 1.4645
- EELEC = -334.1313 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.245372 1.645957 -0.871241
- | RE_POSITION Moving by 0.492699 -0.696985 -1.010378
- | RE_POSITION Moving by -1.980336 -0.530488 0.360674
- | RE_POSITION Moving by 1.461733 2.060531 -0.937668
- | RE_POSITION Moving by -1.421896 1.856662 -0.268843
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 264.64 PRESS = 0.0
- Etot = -36.9752 EKtot = 21.5612 EPtot = -58.5365
- BOND = 7.3305 ANGLE = 23.0279 DIHED = 20.2806
- 1-4 NB = 4.2175 1-4 EEL = 215.7585 VDWAALS = 3.7401
- EELEC = -332.8914 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.408205 0.696774 -1.962021
- | RE_POSITION Moving by 2.061798 -1.617958 0.510872
- | RE_POSITION Moving by 2.840477 1.270730 -2.473458
- | RE_POSITION Moving by 2.490997 0.014236 -1.106772
- | RE_POSITION Moving by 0.260694 0.561964 -0.077185
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 345.27 PRESS = 0.0
- Etot = -39.8366 EKtot = 28.1311 EPtot = -67.9677
- BOND = 1.7592 ANGLE = 18.9347 DIHED = 22.4976
- 1-4 NB = 4.1486 1-4 EEL = 214.7754 VDWAALS = 6.4372
- EELEC = -336.5203 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.340992 -0.271963 -0.142150
- | RE_POSITION Moving by -2.564498 -4.486910 -1.111864
- | RE_POSITION Moving by -2.721879 -1.712674 -1.756248
- | RE_POSITION Moving by 0.379632 -0.801309 -0.996898
- | RE_POSITION Moving by 1.772441 1.140770 0.623799
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 318.99 PRESS = 0.0
- Etot = -36.3487 EKtot = 25.9898 EPtot = -62.3385
- BOND = 3.4655 ANGLE = 21.1911 DIHED = 19.2184
- 1-4 NB = 4.8489 1-4 EEL = 220.6770 VDWAALS = 8.7688
- EELEC = -340.5082 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.023653 -0.679259 -1.350289
- | RE_POSITION Moving by -0.040840 -0.263577 -1.200624
- | RE_POSITION Moving by -2.970277 -0.317760 2.197522
- | RE_POSITION Moving by -2.292689 0.440055 0.004810
- | RE_POSITION Moving by -0.035030 0.773716 -2.891931
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 376.07 PRESS = 0.0
- Etot = -32.2637 EKtot = 30.6403 EPtot = -62.9040
- BOND = 8.0703 ANGLE = 17.0142 DIHED = 18.0317
- 1-4 NB = 3.1226 1-4 EEL = 219.2593 VDWAALS = 4.9873
- EELEC = -333.3894 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.644614 1.405995 0.092966
- | RE_POSITION Moving by 0.573732 1.433794 -0.178671
- | RE_POSITION Moving by 0.272088 3.370635 -0.434076
- | RE_POSITION Moving by 0.898753 -0.583626 1.294547
- | RE_POSITION Moving by 0.547737 -1.986429 1.300810
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 309.57 PRESS = 0.0
- Etot = -32.4251 EKtot = 25.2219 EPtot = -57.6469
- BOND = 6.1599 ANGLE = 24.9464 DIHED = 20.7104
- 1-4 NB = 4.4173 1-4 EEL = 220.6807 VDWAALS = 7.9339
- EELEC = -342.4956 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.744390 -1.323363 0.035885
- | RE_POSITION Moving by -1.334201 1.345416 1.231491
- | RE_POSITION Moving by -1.426226 0.276965 3.528485
- | RE_POSITION Moving by -1.358979 -1.852127 2.278535
- | RE_POSITION Moving by 0.142489 -2.040971 -1.012033
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 287.86 PRESS = 0.0
- Etot = -40.1050 EKtot = 23.4536 EPtot = -63.5586
- BOND = 5.7458 ANGLE = 16.7593 DIHED = 22.1640
- 1-4 NB = 4.5049 1-4 EEL = 213.2842 VDWAALS = 5.1098
- EELEC = -331.1267 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.075045 1.194931 -1.202758
- | RE_POSITION Moving by 1.128035 -1.717725 0.601291
- | RE_POSITION Moving by 1.650169 -0.653168 0.037032
- | RE_POSITION Moving by -0.629882 0.058283 -1.526258
- | RE_POSITION Moving by -0.547901 0.295509 0.137083
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 289.12 PRESS = 0.0
- Etot = -37.2723 EKtot = 23.5558 EPtot = -60.8282
- BOND = 7.6297 ANGLE = 15.6126 DIHED = 24.1952
- 1-4 NB = 4.1506 1-4 EEL = 216.2937 VDWAALS = 6.1297
- EELEC = -334.8397 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.210539 1.085078 0.535616
- | RE_POSITION Moving by 0.663575 3.299353 1.136796
- | RE_POSITION Moving by -0.752448 -0.098057 0.522119
- | RE_POSITION Moving by -0.916038 0.059108 -2.259562
- | RE_POSITION Moving by -1.342330 -1.021378 -1.633556
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 279.51 PRESS = 0.0
- Etot = -41.9577 EKtot = 22.7727 EPtot = -64.7304
- BOND = 7.4217 ANGLE = 15.7150 DIHED = 21.1962
- 1-4 NB = 3.3033 1-4 EEL = 218.7967 VDWAALS = 5.5101
- EELEC = -336.6734 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.142623 1.745671 -2.950076
- | RE_POSITION Moving by 2.611286 -1.915269 -1.269798
- | RE_POSITION Moving by 0.704419 -1.398438 -1.111131
- | RE_POSITION Moving by -2.379863 -0.153092 -0.902846
- | RE_POSITION Moving by -1.880926 0.027890 -0.117740
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 335.89 PRESS = 0.0
- Etot = -37.0408 EKtot = 27.3663 EPtot = -64.4071
- BOND = 4.2519 ANGLE = 18.6800 DIHED = 24.8456
- 1-4 NB = 4.2052 1-4 EEL = 219.3794 VDWAALS = 2.8455
- EELEC = -338.6147 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.803075 -0.653891 0.926395
- | RE_POSITION Moving by -2.085297 0.398923 -2.181280
- | RE_POSITION Moving by -0.329932 -1.278276 1.068678
- | RE_POSITION Moving by -0.284175 -1.962405 -0.912937
- | RE_POSITION Moving by -1.210923 -2.492926 -0.254920
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 352.45 PRESS = 0.0
- Etot = -39.2997 EKtot = 28.7158 EPtot = -68.0155
- BOND = 4.4540 ANGLE = 14.0586 DIHED = 20.1028
- 1-4 NB = 3.5388 1-4 EEL = 217.8658 VDWAALS = 3.8226
- EELEC = -331.8582 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.617592 -0.109893 -0.858282
- | RE_POSITION Moving by -3.828522 -1.377762 3.872589
- | RE_POSITION Moving by -1.813481 -0.459137 -1.425246
- | RE_POSITION Moving by -0.147447 0.994272 0.422573
- | RE_POSITION Moving by -2.950032 -1.038022 1.210065
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 286.82 PRESS = 0.0
- Etot = -42.9591 EKtot = 23.3684 EPtot = -66.3275
- BOND = 6.0864 ANGLE = 17.3865 DIHED = 20.3514
- 1-4 NB = 2.8106 1-4 EEL = 218.5859 VDWAALS = 2.9727
- EELEC = -334.5210 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.445942 0.924348 -0.489977
- | RE_POSITION Moving by 0.846065 1.855806 -0.090902
- | RE_POSITION Moving by 0.309661 0.215151 3.159096
- | RE_POSITION Moving by 0.419470 0.922326 1.664710
- | RE_POSITION Moving by -2.221550 0.309237 -1.747668
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 267.44 PRESS = 0.0
- Etot = -45.6060 EKtot = 21.7897 EPtot = -67.3957
- BOND = 3.1988 ANGLE = 18.1387 DIHED = 20.6480
- 1-4 NB = 4.2264 1-4 EEL = 225.4635 VDWAALS = 5.1889
- EELEC = -344.2601 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.303924 -1.778764 0.537722
- | RE_POSITION Moving by -0.439051 -2.898880 0.217285
- | RE_POSITION Moving by 0.921133 -2.102597 -0.583824
- | RE_POSITION Moving by -0.514996 -1.063195 -3.950740
- | RE_POSITION Moving by -2.564478 -0.489200 -1.898663
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 315.61 PRESS = 0.0
- Etot = -43.2029 EKtot = 25.7145 EPtot = -68.9174
- BOND = 6.0224 ANGLE = 17.2479 DIHED = 21.5469
- 1-4 NB = 3.5739 1-4 EEL = 216.2519 VDWAALS = 5.2517
- EELEC = -338.8122 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.666848 1.451651 2.005399
- | RE_POSITION Moving by -3.605810 -0.353492 -2.021933
- | RE_POSITION Moving by -1.200180 -0.356461 -0.541920
- | RE_POSITION Moving by 2.569396 3.231296 1.985567
- | RE_POSITION Moving by -2.807687 -0.610458 1.867395
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 322.82 PRESS = 0.0
- Etot = -34.4484 EKtot = 26.3017 EPtot = -60.7501
- BOND = 7.0692 ANGLE = 22.9839 DIHED = 19.4089
- 1-4 NB = 3.9019 1-4 EEL = 214.9166 VDWAALS = 7.8705
- EELEC = -336.9011 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.926176 -0.192742 1.132697
- | RE_POSITION Moving by 0.848499 2.338949 -1.331585
- | RE_POSITION Moving by 0.605098 1.019705 0.239326
- | RE_POSITION Moving by 0.588593 0.052112 0.986632
- | RE_POSITION Moving by 0.183697 0.837107 -1.332755
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 362.06 PRESS = 0.0
- Etot = -38.1125 EKtot = 29.4992 EPtot = -67.6117
- BOND = 3.4470 ANGLE = 15.0862 DIHED = 21.8004
- 1-4 NB = 3.4421 1-4 EEL = 217.4774 VDWAALS = 1.6100
- EELEC = -330.4747 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.894481 0.734408 -0.407458
- | RE_POSITION Moving by 0.525284 0.400777 3.048714
- | RE_POSITION Moving by 0.310323 -1.210261 1.266528
- | RE_POSITION Moving by 0.828756 -1.227788 -0.456406
- | RE_POSITION Moving by 0.663374 1.891472 -0.216551
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 378.39 PRESS = 0.0
- Etot = -35.0651 EKtot = 30.8289 EPtot = -65.8940
- BOND = 6.7320 ANGLE = 19.8630 DIHED = 20.3320
- 1-4 NB = 3.0296 1-4 EEL = 216.7719 VDWAALS = 5.7231
- EELEC = -338.3455 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.381488 1.365508 0.730005
- | RE_POSITION Moving by 2.198627 2.878616 -1.093289
- | RE_POSITION Moving by -2.190522 1.270977 -3.498289
- | RE_POSITION Moving by 0.434109 1.475535 0.731414
- | RE_POSITION Moving by 2.325974 0.577736 -2.767911
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 257.01 PRESS = 0.0
- Etot = -40.6388 EKtot = 20.9397 EPtot = -61.5785
- BOND = 6.9887 ANGLE = 23.5190 DIHED = 22.1082
- 1-4 NB = 2.6126 1-4 EEL = 217.8640 VDWAALS = 3.7226
- EELEC = -338.3936 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.509614 -0.025294 0.393725
- | RE_POSITION Moving by 2.435197 -0.168101 0.228191
- | RE_POSITION Moving by -1.300192 1.257378 -0.890430
- | RE_POSITION Moving by -1.080634 0.944714 1.033922
- | RE_POSITION Moving by -1.399754 0.420296 -2.728710
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 264.37 PRESS = 0.0
- Etot = -37.5892 EKtot = 21.5398 EPtot = -59.1290
- BOND = 2.9124 ANGLE = 16.6249 DIHED = 22.3595
- 1-4 NB = 7.0474 1-4 EEL = 218.3332 VDWAALS = 7.2999
- EELEC = -333.7062 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.399188 -0.767402 -3.429387
- | RE_POSITION Moving by 1.431282 -1.186182 -1.760432
- | RE_POSITION Moving by 1.346819 -3.241342 -1.874637
- | RE_POSITION Moving by 1.817929 -2.897091 -0.161482
- | RE_POSITION Moving by 2.714220 -0.323094 -0.581737
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 363.10 PRESS = 0.0
- Etot = -39.8307 EKtot = 29.5834 EPtot = -69.4142
- BOND = 5.6058 ANGLE = 17.7174 DIHED = 21.9090
- 1-4 NB = 3.3576 1-4 EEL = 214.5552 VDWAALS = -0.5309
- EELEC = -332.0284 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.496953 -3.210236 0.597988
- | RE_POSITION Moving by -0.398097 2.440353 0.566418
- | RE_POSITION Moving by -2.337546 1.532616 -1.037824
- | RE_POSITION Moving by 1.790996 0.702686 -1.410203
- | RE_POSITION Moving by -1.130549 2.492459 2.091001
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 286.69 PRESS = 0.0
- Etot = -44.3492 EKtot = 23.3577 EPtot = -67.7069
- BOND = 2.7698 ANGLE = 19.1365 DIHED = 21.1392
- 1-4 NB = 4.4618 1-4 EEL = 215.5152 VDWAALS = 3.6616
- EELEC = -334.3909 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.003762 1.014746 0.592342
- | RE_POSITION Moving by -0.402097 0.420974 1.158846
- | RE_POSITION Moving by -1.168117 0.099626 -0.373383
- | RE_POSITION Moving by 0.632137 -0.418684 0.439432
- | RE_POSITION Moving by 0.107910 -1.908056 -2.531136
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 302.83 PRESS = 0.0
- Etot = -34.7165 EKtot = 24.6734 EPtot = -59.3899
- BOND = 5.0802 ANGLE = 19.7172 DIHED = 23.8178
- 1-4 NB = 3.7510 1-4 EEL = 219.7859 VDWAALS = -1.3093
- EELEC = -330.2327 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.578758 -3.551309 0.280950
- | RE_POSITION Moving by -0.842307 -1.176352 -0.078305
- | RE_POSITION Moving by 1.403487 -3.127445 2.054144
- | RE_POSITION Moving by 2.054562 -3.165253 0.235062
- | RE_POSITION Moving by -0.579472 2.078010 -1.453689
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 238.58 PRESS = 0.0
- Etot = -45.7414 EKtot = 19.4386 EPtot = -65.1800
- BOND = 5.3083 ANGLE = 15.5192 DIHED = 24.0639
- 1-4 NB = 3.0321 1-4 EEL = 220.2702 VDWAALS = 1.3283
- EELEC = -334.7020 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.151190 -0.397635 -2.891877
- | RE_POSITION Moving by 1.567365 0.830829 -1.602253
- | RE_POSITION Moving by -1.239465 0.792666 1.380361
- | RE_POSITION Moving by -2.179601 2.520878 0.792268
- | RE_POSITION Moving by -2.318808 2.888007 1.657605
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 325.97 PRESS = 0.0
- Etot = -23.6419 EKtot = 26.5585 EPtot = -50.2004
- BOND = 10.7368 ANGLE = 24.6939 DIHED = 23.9795
- 1-4 NB = 3.1026 1-4 EEL = 218.6199 VDWAALS = 2.3322
- EELEC = -333.6654 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.660905 0.852033 -0.229715
- | RE_POSITION Moving by -1.768092 0.994733 -0.050576
- | RE_POSITION Moving by 0.179557 1.337448 2.530430
- | RE_POSITION Moving by -2.975900 -0.514051 4.292780
- | RE_POSITION Moving by 3.210372 -2.875670 2.721914
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 290.10 PRESS = 0.0
- Etot = -34.2267 EKtot = 23.6358 EPtot = -57.8625
- BOND = 7.0101 ANGLE = 22.1834 DIHED = 23.0072
- 1-4 NB = 4.3730 1-4 EEL = 219.8943 VDWAALS = 4.0782
- EELEC = -338.4087 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.532927 -1.362404 1.557335
- | RE_POSITION Moving by -0.737919 1.426643 0.922005
- | RE_POSITION Moving by 1.653516 -0.978813 -1.374644
- | RE_POSITION Moving by 2.121557 0.447556 -2.728321
- | RE_POSITION Moving by 1.625149 0.986601 0.665922
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 259.31 PRESS = 0.0
- Etot = -44.5790 EKtot = 21.1275 EPtot = -65.7065
- BOND = 6.4122 ANGLE = 17.9573 DIHED = 18.2035
- 1-4 NB = 2.3391 1-4 EEL = 216.0760 VDWAALS = 4.4187
- EELEC = -331.1133 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.331142 3.001298 2.887269
- | RE_POSITION Moving by 1.707204 2.860189 0.245113
- | RE_POSITION Moving by -2.315435 -0.313476 -1.648937
- | RE_POSITION Moving by 1.080986 -3.242620 0.013886
- | RE_POSITION Moving by -1.314535 0.614928 -0.600773
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 304.31 PRESS = 0.0
- Etot = -46.0770 EKtot = 24.7936 EPtot = -70.8706
- BOND = 4.3919 ANGLE = 17.3689 DIHED = 20.8016
- 1-4 NB = 4.1601 1-4 EEL = 216.2043 VDWAALS = 6.4460
- EELEC = -340.2434 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.487922 1.473040 -0.332538
- | RE_POSITION Moving by 0.137363 0.045953 -0.273529
- | RE_POSITION Moving by -0.236728 -1.163955 0.254605
- | RE_POSITION Moving by 1.604909 1.597296 1.001600
- | RE_POSITION Moving by 0.192163 0.596448 3.498374
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 347.85 PRESS = 0.0
- Etot = -28.1362 EKtot = 28.3406 EPtot = -56.4768
- BOND = 6.4448 ANGLE = 21.3271 DIHED = 23.8360
- 1-4 NB = 5.4620 1-4 EEL = 220.0877 VDWAALS = 4.5099
- EELEC = -338.1444 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.452853 1.098273 4.643679
- | RE_POSITION Moving by -0.289834 -1.006703 1.418132
- | RE_POSITION Moving by 1.172941 -2.743375 -1.996552
- | RE_POSITION Moving by 0.927147 -1.413430 -1.583575
- | RE_POSITION Moving by -0.874481 -1.170870 -0.907083
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 248.70 PRESS = 0.0
- Etot = -48.9211 EKtot = 20.2628 EPtot = -69.1839
- BOND = 5.6133 ANGLE = 15.1939 DIHED = 20.8671
- 1-4 NB = 3.2792 1-4 EEL = 213.0712 VDWAALS = 10.3603
- EELEC = -337.5690 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.961618 0.513004 -0.165420
- | RE_POSITION Moving by 2.789554 -1.608760 2.562753
- | RE_POSITION Moving by -0.066288 2.101401 0.445367
- | RE_POSITION Moving by 2.400045 0.494825 -0.708503
- | RE_POSITION Moving by 3.608386 -0.254504 0.830192
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 283.99 PRESS = 0.0
- Etot = -40.9589 EKtot = 23.1381 EPtot = -64.0970
- BOND = 6.1774 ANGLE = 13.2955 DIHED = 28.0826
- 1-4 NB = 4.6147 1-4 EEL = 212.6463 VDWAALS = 1.0211
- EELEC = -329.9346 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.971076 -4.416450 1.689403
- | RE_POSITION Moving by 0.445136 -1.649716 1.443718
- | RE_POSITION Moving by 1.044208 -0.707043 -1.054079
- | RE_POSITION Moving by -0.247207 0.002037 0.103870
- | RE_POSITION Moving by -2.163244 -1.150057 0.155258
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 200.16 PRESS = 0.0
- Etot = -46.9273 EKtot = 16.3077 EPtot = -63.2350
- BOND = 4.7739 ANGLE = 22.0919 DIHED = 20.6481
- 1-4 NB = 3.4451 1-4 EEL = 219.7326 VDWAALS = 2.5575
- EELEC = -336.4841 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.053848 2.023826 1.694044
- | RE_POSITION Moving by -2.332882 -0.082332 1.748636
- | RE_POSITION Moving by 0.841086 1.489645 -0.592125
- | RE_POSITION Moving by -1.063703 1.818435 -1.538460
- | RE_POSITION Moving by 2.929603 1.105638 0.779794
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 247.87 PRESS = 0.0
- Etot = -43.9543 EKtot = 20.1954 EPtot = -64.1497
- BOND = 7.1563 ANGLE = 21.7505 DIHED = 19.4524
- 1-4 NB = 2.9934 1-4 EEL = 212.5570 VDWAALS = 3.9887
- EELEC = -332.0481 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.648542 -0.323279 -1.636560
- | RE_POSITION Moving by 1.547457 0.876954 -0.840152
- | RE_POSITION Moving by 1.075588 1.692479 2.289145
- | RE_POSITION Moving by -0.540775 -0.646776 2.112349
- | RE_POSITION Moving by 0.456222 2.073391 -0.466540
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 236.39 PRESS = 0.0
- Etot = -41.5761 EKtot = 19.2595 EPtot = -60.8356
- BOND = 4.4645 ANGLE = 18.3405 DIHED = 23.2191
- 1-4 NB = 5.1302 1-4 EEL = 224.2826 VDWAALS = 4.7010
- EELEC = -340.9734 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.343713 1.005482 -1.047461
- | RE_POSITION Moving by -1.777513 1.068637 1.279522
- | RE_POSITION Moving by 0.309581 -0.014864 -1.071425
- | RE_POSITION Moving by 2.394551 -3.477231 0.853276
- | RE_POSITION Moving by 2.084648 -2.545307 1.119327
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 302.37 PRESS = 0.0
- Etot = -39.1516 EKtot = 24.6357 EPtot = -63.7873
- BOND = 4.6839 ANGLE = 22.7758 DIHED = 24.6650
- 1-4 NB = 3.0081 1-4 EEL = 211.7191 VDWAALS = 5.6342
- EELEC = -336.2734 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.201791 -0.748147 -1.251044
- | RE_POSITION Moving by 0.856383 -1.064922 0.878402
- | RE_POSITION Moving by -0.310922 1.800190 1.203707
- | RE_POSITION Moving by -1.113239 -0.338204 0.831875
- | RE_POSITION Moving by -0.424644 0.076641 0.393159
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 211.18 PRESS = 0.0
- Etot = -47.9836 EKtot = 17.2055 EPtot = -65.1890
- BOND = 4.4874 ANGLE = 21.7864 DIHED = 20.9131
- 1-4 NB = 4.1168 1-4 EEL = 215.6984 VDWAALS = 1.7659
- EELEC = -333.9572 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.248758 -1.158629 -0.245230
- | RE_POSITION Moving by -2.142495 -3.178568 -0.079688
- | RE_POSITION Moving by -0.917008 -1.102405 -2.556892
- | RE_POSITION Moving by 0.163142 -0.641285 -0.582389
- | RE_POSITION Moving by 1.758321 -2.182109 -2.487390
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 309.44 PRESS = 0.0
- Etot = -41.6078 EKtot = 25.2112 EPtot = -66.8190
- BOND = 2.8444 ANGLE = 21.2197 DIHED = 22.3249
- 1-4 NB = 3.7798 1-4 EEL = 217.1979 VDWAALS = -1.4378
- EELEC = -332.7479 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.470819 -0.891837 -0.639094
- | RE_POSITION Moving by 2.306200 2.065660 -2.005480
- | RE_POSITION Moving by 2.496294 0.573186 1.748255
- | RE_POSITION Moving by -0.697657 0.512905 -0.510263
- | RE_POSITION Moving by 0.008260 1.361302 1.341098
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 321.87 PRESS = 0.0
- Etot = -33.5735 EKtot = 26.2245 EPtot = -59.7980
- BOND = 10.1557 ANGLE = 22.1011 DIHED = 20.8041
- 1-4 NB = 2.4071 1-4 EEL = 215.4847 VDWAALS = 5.1098
- EELEC = -335.8605 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.300330 0.326726 0.568272
- | RE_POSITION Moving by 1.640084 -1.038434 2.135775
- | RE_POSITION Moving by 4.049602 -1.192552 5.100248
- | RE_POSITION Moving by 1.104785 1.711504 5.778171
- | RE_POSITION Moving by 2.388343 0.964628 1.088815
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 270.04 PRESS = 0.0
- Etot = -47.0504 EKtot = 22.0018 EPtot = -69.0522
- BOND = 3.4836 ANGLE = 19.5895 DIHED = 23.0922
- 1-4 NB = 4.7369 1-4 EEL = 215.2717 VDWAALS = 5.0849
- EELEC = -340.3110 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.460521 -2.097406 3.541153
- | RE_POSITION Moving by 1.315120 2.800388 -0.395458
- | RE_POSITION Moving by 1.193788 0.453786 -0.816089
- | RE_POSITION Moving by -0.889351 -0.565534 -0.150724
- | RE_POSITION Moving by -1.476447 -1.351007 -0.442062
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 351.40 PRESS = 0.0
- Etot = -35.3363 EKtot = 28.6301 EPtot = -63.9664
- BOND = 1.5378 ANGLE = 16.2995 DIHED = 20.5874
- 1-4 NB = 6.1225 1-4 EEL = 220.2030 VDWAALS = 8.6368
- EELEC = -337.3534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.853509 -0.021277 0.974729
- | RE_POSITION Moving by -1.259294 1.804440 -1.532284
- | RE_POSITION Moving by 0.870915 -0.808543 0.861719
- | RE_POSITION Moving by -0.648757 -2.854804 1.582833
- | RE_POSITION Moving by 0.929660 -0.172382 1.597860
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 265.77 PRESS = 0.0
- Etot = -41.0807 EKtot = 21.6539 EPtot = -62.7346
- BOND = 9.3576 ANGLE = 20.2204 DIHED = 21.5879
- 1-4 NB = 3.8323 1-4 EEL = 216.7532 VDWAALS = 4.3089
- EELEC = -338.7949 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.340517 0.597504 -0.820920
- | RE_POSITION Moving by -1.058921 2.167588 -1.193760
- | RE_POSITION Moving by 0.354738 -0.932324 1.286559
- | RE_POSITION Moving by -1.019311 -1.923508 -2.226129
- | RE_POSITION Moving by -2.724375 -2.105472 -0.201348
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 373.75 PRESS = 0.0
- Etot = -26.7558 EKtot = 30.4513 EPtot = -57.2071
- BOND = 7.4852 ANGLE = 18.5023 DIHED = 23.8924
- 1-4 NB = 3.8811 1-4 EEL = 220.6996 VDWAALS = 5.4361
- EELEC = -337.1038 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.890929 1.693501 1.485659
- | RE_POSITION Moving by -0.535265 0.219755 1.216951
- | RE_POSITION Moving by -1.014339 0.700922 -0.340759
- | RE_POSITION Moving by -0.451742 -2.148099 2.257745
- | RE_POSITION Moving by -3.113257 3.069808 0.585311
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 418.92 PRESS = 0.0
- Etot = -27.3779 EKtot = 34.1318 EPtot = -61.5097
- BOND = 4.1512 ANGLE = 17.6610 DIHED = 21.8972
- 1-4 NB = 5.7387 1-4 EEL = 218.0704 VDWAALS = 4.1250
- EELEC = -333.1532 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.898402 2.018831 0.046291
- | RE_POSITION Moving by -0.852432 2.813531 0.488908
- | RE_POSITION Moving by -2.345985 -2.683575 1.861058
- | RE_POSITION Moving by 1.382357 0.714807 0.116202
- | RE_POSITION Moving by -1.619240 -0.497847 -0.367616
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 336.04 PRESS = 0.0
- Etot = -37.0232 EKtot = 27.3790 EPtot = -64.4022
- BOND = 5.8074 ANGLE = 20.4085 DIHED = 20.4676
- 1-4 NB = 3.7140 1-4 EEL = 219.2489 VDWAALS = 3.7902
- EELEC = -337.8386 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.060047 -2.174578 -0.547294
- | RE_POSITION Moving by -1.162516 -2.185679 1.377546
- | RE_POSITION Moving by -0.584091 -0.495461 1.704415
- | RE_POSITION Moving by 0.984371 -1.536245 2.277582
- | RE_POSITION Moving by -0.076732 -0.845400 2.623543
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 349.93 PRESS = 0.0
- Etot = -34.2097 EKtot = 28.5105 EPtot = -62.7202
- BOND = 7.0818 ANGLE = 26.1318 DIHED = 18.9439
- 1-4 NB = 3.5904 1-4 EEL = 212.6043 VDWAALS = 3.3896
- EELEC = -334.4620 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.905669 0.672365 0.210486
- | RE_POSITION Moving by -0.992084 -3.992917 -0.477895
- | RE_POSITION Moving by 0.743085 -1.881721 -2.665848
- | RE_POSITION Moving by 0.415933 -0.840321 -2.145396
- | RE_POSITION Moving by 1.570357 -1.543256 1.588665
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 271.82 PRESS = 0.0
- Etot = -41.2160 EKtot = 22.1465 EPtot = -63.3625
- BOND = 5.5366 ANGLE = 20.3007 DIHED = 23.2352
- 1-4 NB = 3.1067 1-4 EEL = 223.9725 VDWAALS = 3.2989
- EELEC = -342.8130 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.133234 0.588712 -1.793152
- | RE_POSITION Moving by -1.769683 2.395926 -0.394631
- | RE_POSITION Moving by -0.088114 -0.219025 0.081039
- | RE_POSITION Moving by 0.798584 1.199802 2.331429
- | RE_POSITION Moving by 0.979906 -3.170663 1.911158
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 426.33 PRESS = 0.0
- Etot = -23.6147 EKtot = 34.7354 EPtot = -58.3501
- BOND = 4.5503 ANGLE = 27.4710 DIHED = 19.9597
- 1-4 NB = 3.9306 1-4 EEL = 213.3078 VDWAALS = 1.8482
- EELEC = -329.4178 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.332955 -0.177422 2.848590
- | RE_POSITION Moving by -0.126420 -1.296596 2.822298
- | RE_POSITION Moving by -1.673222 -1.520270 -1.716984
- | RE_POSITION Moving by 1.114231 -0.052639 -1.125425
- | RE_POSITION Moving by 1.867285 0.963365 0.784219
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 252.64 PRESS = 0.0
- Etot = -48.0019 EKtot = 20.5840 EPtot = -68.5859
- BOND = 4.3762 ANGLE = 16.4545 DIHED = 20.8061
- 1-4 NB = 4.1659 1-4 EEL = 216.2023 VDWAALS = 2.9941
- EELEC = -333.5848 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.323370 -1.951622 -2.466851
- | RE_POSITION Moving by -0.000131 -1.919514 -1.812378
- | RE_POSITION Moving by 1.475570 -0.202241 -0.971381
- | RE_POSITION Moving by -1.271253 -3.085672 -2.068309
- | RE_POSITION Moving by 1.884904 0.500350 -1.197339
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 357.01 PRESS = 0.0
- Etot = -32.5523 EKtot = 29.0871 EPtot = -61.6394
- BOND = 3.9171 ANGLE = 24.5926 DIHED = 22.9542
- 1-4 NB = 3.1081 1-4 EEL = 217.7796 VDWAALS = 9.1882
- EELEC = -343.1792 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.801762 2.445494 -1.136877
- | RE_POSITION Moving by 0.372535 0.752031 -1.146848
- | RE_POSITION Moving by 0.280424 -0.127852 0.684278
- | RE_POSITION Moving by -2.312344 1.094988 -0.764307
- | RE_POSITION Moving by 1.516740 0.729444 -2.035506
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 276.78 PRESS = 0.0
- Etot = -37.1365 EKtot = 22.5507 EPtot = -59.6872
- BOND = 4.3062 ANGLE = 16.0074 DIHED = 22.6379
- 1-4 NB = 5.0778 1-4 EEL = 224.0448 VDWAALS = 8.4525
- EELEC = -340.2139 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.405268 -0.258399 -1.325185
- | RE_POSITION Moving by 3.372778 -2.167287 -2.521979
- | RE_POSITION Moving by -0.699466 -2.400082 -1.437510
- | RE_POSITION Moving by -2.642497 -0.926073 0.702969
- | RE_POSITION Moving by 0.972608 1.902404 0.735363
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 324.63 PRESS = 0.0
- Etot = -35.4003 EKtot = 26.4494 EPtot = -61.8497
- BOND = 3.5034 ANGLE = 20.8796 DIHED = 22.4280
- 1-4 NB = 3.0889 1-4 EEL = 220.6835 VDWAALS = 1.2470
- EELEC = -333.6802 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.646165 -1.175250 0.010578
- | RE_POSITION Moving by -1.203458 -1.091856 3.305689
- | RE_POSITION Moving by -0.912204 -1.198790 -0.411480
- | RE_POSITION Moving by -0.172950 -0.309061 -2.339181
- | RE_POSITION Moving by 1.648188 -1.536887 -0.958922
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 328.68 PRESS = 0.0
- Etot = -40.1506 EKtot = 26.7789 EPtot = -66.9294
- BOND = 4.5181 ANGLE = 23.6676 DIHED = 21.0999
- 1-4 NB = 3.3902 1-4 EEL = 215.0128 VDWAALS = 3.7949
- EELEC = -338.4129 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.982317 -2.699731 0.482471
- | RE_POSITION Moving by -0.220867 -0.096196 -1.154191
- | RE_POSITION Moving by -0.773964 -0.530764 -0.323812
- | RE_POSITION Moving by -3.769087 0.076216 0.903419
- | RE_POSITION Moving by 0.136487 -0.825740 -2.217159
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 291.95 PRESS = 0.0
- Etot = -38.7035 EKtot = 23.7866 EPtot = -62.4902
- BOND = 5.4576 ANGLE = 20.5336 DIHED = 21.0658
- 1-4 NB = 3.4643 1-4 EEL = 217.0877 VDWAALS = 5.9694
- EELEC = -336.0687 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.493416 -0.614663 -2.565655
- | RE_POSITION Moving by -0.524369 1.445711 -3.810000
- | RE_POSITION Moving by 0.138302 -0.231076 -0.104926
- | RE_POSITION Moving by -1.119858 1.233921 1.739869
- | RE_POSITION Moving by -0.595332 -0.108285 -1.087672
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 356.02 PRESS = 0.0
- Etot = -34.4647 EKtot = 29.0063 EPtot = -63.4710
- BOND = 8.3519 ANGLE = 21.5977 DIHED = 18.2198
- 1-4 NB = 2.7451 1-4 EEL = 215.0863 VDWAALS = 4.3059
- EELEC = -333.7778 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.640608 -1.656716 -0.165010
- | RE_POSITION Moving by 0.399538 2.246375 -0.843251
- | RE_POSITION Moving by -1.733789 -0.363792 3.089059
- | RE_POSITION Moving by 2.870494 -4.209707 0.244140
- | RE_POSITION Moving by 2.432262 -3.669493 1.002863
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 351.33 PRESS = 0.0
- Etot = -36.5419 EKtot = 28.6245 EPtot = -65.1664
- BOND = 7.8124 ANGLE = 15.2538 DIHED = 20.2809
- 1-4 NB = 2.8970 1-4 EEL = 218.9516 VDWAALS = 0.3662
- EELEC = -330.7284 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.844398 -2.510938 2.156852
- | RE_POSITION Moving by 2.360705 -0.942243 -0.126382
- | RE_POSITION Moving by 1.811742 -0.458468 -2.223923
- | RE_POSITION Moving by -3.298783 3.359430 -1.283341
- | RE_POSITION Moving by -0.538034 1.673097 2.352360
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 291.80 PRESS = 0.0
- Etot = -43.4789 EKtot = 23.7744 EPtot = -67.2532
- BOND = 4.1955 ANGLE = 19.2422 DIHED = 22.1139
- 1-4 NB = 3.1863 1-4 EEL = 214.0214 VDWAALS = 5.6342
- EELEC = -335.6467 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.556356 -1.378472 0.864252
- | RE_POSITION Moving by 1.926285 -0.825366 0.139053
- | RE_POSITION Moving by 0.141178 0.840151 0.628873
- | RE_POSITION Moving by -1.516163 0.317594 0.918744
- | RE_POSITION Moving by -0.355536 1.381969 2.249007
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 247.06 PRESS = 0.0
- Etot = -42.8865 EKtot = 20.1292 EPtot = -63.0158
- BOND = 4.9891 ANGLE = 18.9895 DIHED = 26.5694
- 1-4 NB = 2.9678 1-4 EEL = 216.0914 VDWAALS = 0.9634
- EELEC = -333.5865 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.031711 2.582397 0.992373
- | RE_POSITION Moving by -4.394868 -0.782629 0.853389
- | RE_POSITION Moving by -1.760163 -1.811524 0.458081
- | RE_POSITION Moving by -0.334096 -1.548459 0.647238
- | RE_POSITION Moving by 1.258362 -2.546142 -1.561041
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 263.41 PRESS = 0.0
- Etot = -45.8757 EKtot = 21.4609 EPtot = -67.3367
- BOND = 7.1649 ANGLE = 19.0060 DIHED = 21.1275
- 1-4 NB = 2.2838 1-4 EEL = 216.7871 VDWAALS = 5.6412
- EELEC = -339.3472 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.422823 -2.523151 0.823265
- | RE_POSITION Moving by -0.571490 -1.199185 3.309050
- | RE_POSITION Moving by -1.360903 -0.476573 -0.949303
- | RE_POSITION Moving by 0.331575 -0.483881 -2.759935
- | RE_POSITION Moving by -1.512116 2.141125 0.724535
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 235.66 PRESS = 0.0
- Etot = -46.5590 EKtot = 19.2004 EPtot = -65.7594
- BOND = 3.6262 ANGLE = 18.1969 DIHED = 22.2068
- 1-4 NB = 3.9650 1-4 EEL = 217.6887 VDWAALS = 4.8890
- EELEC = -336.3320 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.150123 1.396573 2.381485
- | RE_POSITION Moving by -2.985832 -1.927005 0.428758
- | RE_POSITION Moving by -1.420141 -2.755977 0.584941
- | RE_POSITION Moving by 1.944959 -1.613009 0.165364
- | RE_POSITION Moving by -0.173443 -0.425611 -1.468314
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 379.51 PRESS = 0.0
- Etot = -36.9368 EKtot = 30.9201 EPtot = -67.8569
- BOND = 4.5481 ANGLE = 17.6167 DIHED = 22.7053
- 1-4 NB = 3.2520 1-4 EEL = 213.1586 VDWAALS = 5.5935
- EELEC = -334.7311 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.423449 -1.001421 -0.182354
- | RE_POSITION Moving by -1.385341 -0.713679 -2.939871
- | RE_POSITION Moving by 0.991660 -1.011010 0.751728
- | RE_POSITION Moving by -0.500241 -0.300747 -0.417309
- | RE_POSITION Moving by -1.247347 1.099383 1.588164
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 377.54 PRESS = 0.0
- Etot = -32.6296 EKtot = 30.7603 EPtot = -63.3898
- BOND = 5.5983 ANGLE = 19.9249 DIHED = 19.1958
- 1-4 NB = 3.1273 1-4 EEL = 218.7299 VDWAALS = 7.0393
- EELEC = -337.0053 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.664737 3.897339 0.908274
- | RE_POSITION Moving by -1.327768 -0.580948 -0.556822
- | RE_POSITION Moving by -0.701501 0.053751 -2.790964
- | RE_POSITION Moving by -0.498087 -0.666960 0.621001
- | RE_POSITION Moving by 0.285406 -1.382228 0.585287
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 304.16 PRESS = 0.0
- Etot = -37.6186 EKtot = 24.7815 EPtot = -62.4000
- BOND = 3.8093 ANGLE = 20.7976 DIHED = 20.9090
- 1-4 NB = 3.7690 1-4 EEL = 221.6555 VDWAALS = 0.1821
- EELEC = -333.5225 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.067430 2.034918 1.287243
- | RE_POSITION Moving by -0.702896 -0.546891 -0.306585
- | RE_POSITION Moving by 2.407026 1.628228 -1.765099
- | RE_POSITION Moving by 0.387563 -0.562518 0.426673
- | RE_POSITION Moving by 0.956963 0.228365 1.706299
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 260.32 PRESS = 0.0
- Etot = -41.2987 EKtot = 21.2095 EPtot = -62.5082
- BOND = 10.1851 ANGLE = 16.5926 DIHED = 24.0254
- 1-4 NB = 2.6884 1-4 EEL = 219.1353 VDWAALS = 3.3320
- EELEC = -338.4671 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.372503 2.610017 2.542749
- | RE_POSITION Moving by 0.083608 1.926640 3.093007
- | RE_POSITION Moving by 1.127217 3.128903 1.969318
- | RE_POSITION Moving by 4.126211 2.971100 0.935448
- | RE_POSITION Moving by -1.355140 0.975729 -2.418926
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 385.71 PRESS = 0.0
- Etot = -38.4833 EKtot = 31.4253 EPtot = -69.9085
- BOND = 3.8912 ANGLE = 10.5334 DIHED = 22.5524
- 1-4 NB = 6.2750 1-4 EEL = 216.4974 VDWAALS = 6.5998
- EELEC = -336.2577 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.255370 -1.045669 0.254837
- | RE_POSITION Moving by -2.778492 -0.529035 0.369690
- | RE_POSITION Moving by -2.975743 -2.421569 0.939184
- | RE_POSITION Moving by -0.622550 -0.208954 0.127979
- | RE_POSITION Moving by 1.873687 0.404217 -0.076235
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 289.51 PRESS = 0.0
- Etot = -43.7123 EKtot = 23.5880 EPtot = -67.3003
- BOND = 5.2427 ANGLE = 14.9756 DIHED = 21.1698
- 1-4 NB = 3.5253 1-4 EEL = 217.8646 VDWAALS = 3.6481
- EELEC = -333.7265 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.415308 0.946365 -0.907394
- | RE_POSITION Moving by 0.413401 0.262434 -0.822153
- | RE_POSITION Moving by -1.613279 -0.018981 2.366561
- | RE_POSITION Moving by -2.340684 -1.576811 -0.773910
- | RE_POSITION Moving by -0.214013 -2.842945 -0.657260
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 291.58 PRESS = 0.0
- Etot = -41.2834 EKtot = 23.7568 EPtot = -65.0402
- BOND = 6.3670 ANGLE = 14.4659 DIHED = 23.8477
- 1-4 NB = 2.6324 1-4 EEL = 217.7135 VDWAALS = 0.9428
- EELEC = -331.0096 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.711467 2.330294 -0.392178
- | RE_POSITION Moving by -2.040602 1.093397 1.521901
- | RE_POSITION Moving by -1.444404 0.916183 0.052204
- | RE_POSITION Moving by 0.025503 0.039411 0.159100
- | RE_POSITION Moving by 0.885980 -0.232213 0.046044
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 343.68 PRESS = 0.0
- Etot = -36.1370 EKtot = 28.0009 EPtot = -64.1379
- BOND = 3.8170 ANGLE = 23.2684 DIHED = 22.0752
- 1-4 NB = 3.1106 1-4 EEL = 217.4524 VDWAALS = 2.3347
- EELEC = -336.1963 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.893085 -2.468509 0.740597
- | RE_POSITION Moving by 1.571597 0.015582 0.051866
- | RE_POSITION Moving by 2.100542 1.753975 0.158043
- | RE_POSITION Moving by -2.163936 0.517095 1.173645
- | RE_POSITION Moving by -0.405846 2.368431 -1.701804
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 300.57 PRESS = 0.0
- Etot = -33.6038 EKtot = 24.4888 EPtot = -58.0927
- BOND = 7.6015 ANGLE = 21.4718 DIHED = 19.9910
- 1-4 NB = 3.6477 1-4 EEL = 220.4638 VDWAALS = 4.5568
- EELEC = -335.8253 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.274436 1.179637 -2.574010
- | RE_POSITION Moving by -0.987076 -1.478750 -1.950675
- | RE_POSITION Moving by -1.610067 -0.161747 -1.066660
- | RE_POSITION Moving by -2.869580 0.475801 -2.013565
- | RE_POSITION Moving by 0.422701 -0.658162 0.283995
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 284.90 PRESS = 0.0
- Etot = -36.6145 EKtot = 23.2124 EPtot = -59.8268
- BOND = 5.6277 ANGLE = 21.4441 DIHED = 23.1987
- 1-4 NB = 4.4677 1-4 EEL = 216.2960 VDWAALS = 4.0622
- EELEC = -334.9233 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- A V E R A G E S O V E R 1000000 S T E P S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 303.28 PRESS = 0.0
- Etot = -38.4926 EKtot = 24.7099 EPtot = -63.2024
- BOND = 5.7253 ANGLE = 19.3238 DIHED = 21.8380
- 1-4 NB = 3.8443 1-4 EEL = 217.7797 VDWAALS = 3.9976
- EELEC = -335.7111 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) = 47.62 PRESS = 0.0
- Etot = 5.7095 EKtot = 3.8795 EPtot = 4.1848
- BOND = 2.0385 ANGLE = 3.6989 DIHED = 1.8182
- 1-4 NB = 0.8645 1-4 EEL = 3.6155 VDWAALS = 2.7655
- EELEC = 4.6885 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.35% of List )
- | Other 0.12 (99.65% of List )
- | List time 0.12 ( 0.16% of Nonbo)
- | Short_ene time 65.37 (98.39% of Direc)
- | Other 1.07 ( 1.61% of Direc)
- | Direct Ewald time 66.44 (93.92% of Ewald)
- | Force Adjust 0.16 ( 0.23% of Ewald)
- | Virial junk 0.14 ( 0.20% of Ewald)
- | Start synchronizatio 0.10 ( 0.14% of Ewald)
- | Other 3.90 ( 5.51% of Ewald)
- | Ewald time 70.74 (99.33% of Nonbo)
- | IPS excludes 0.06 ( 0.08% of Nonbo)
- | Other 0.30 ( 0.42% of Nonbo)
- | Nonbond force 71.22 (64.81% of Force)
- | Bond/Angle/Dihedral 38.07 (34.65% of Force)
- | Other 0.60 ( 0.55% of Force)
- | Force time 109.89 (80.48% of Runmd)
- | Shake time 2.21 ( 1.62% of Runmd)
- | Verlet update time 23.98 (17.56% of Runmd)
- | Other 0.46 ( 0.34% of Runmd)
- | Runmd Time 136.55 (100.0% of Total)
- | Total time 136.56 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 125
- | Highest istack allocated: 25
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 136.55 Per Step(ms) = 0.14
- | ns/day = 1265.47 seconds/ns = 68.28
- | -----------------------------------------------------
- | Job began at 08:44:22.004 on 09/22/2020
- | Setup done at 08:44:22.009 on 09/22/2020
- | Run done at 08:46:38.559 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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