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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 03:25:54
- | Executable path: sander
- | Working directory: /home/sebastian/all/16-R1
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACSER-R1.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACSER-R1.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACSER-R1.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 = 32.415
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 03:25:52
- NATOM = 34 NTYPES = 10 NBONH = 17 MBONA = 16
- NTHETH = 37 MTHETA = 21 NPHIH = 65 MPHIA = 52
- NHPARM = 0 NPARM = 0 NNB = 170 NRES = 3
- NBONA = 16 NTHETA = 21 NPHIA = 52 NUMBND = 16
- NUMANG = 31 NPTRA = 34 NATYP = 14 NPHB = 0
- IFBOX = 0 NMXRS = 12 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 505918
- | Hollerith 107
- | Integer 26631
- | Max Pairs 561
- | nblistReal 408
- | nblist Int 1012732
- | Total 8018 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): 85.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 85. NUM_NOSHAKE = 0 CORRECTED RNDFP = 85.
- | TOTAL # of degrees of freedom (RNDF) = 85.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 393
- | TOTAL SIZE OF NONBOND LIST = 393
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 372.83 PRESS = 0.0
- Etot = -13.9933 EKtot = 31.4878 EPtot = -45.4811
- BOND = 0.4758 ANGLE = 3.0239 DIHED = 13.5331
- 1-4 NB = 8.2427 1-4 EEL = 166.7170 VDWAALS = -1.0191
- EELEC = -236.4546 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.906210 0.123810 -0.773748
- | RE_POSITION Moving by -0.142912 0.406886 -0.710994
- | RE_POSITION Moving by -1.013060 2.825237 1.169431
- | RE_POSITION Moving by -1.374717 1.375162 -0.202139
- | RE_POSITION Moving by -1.732900 -0.967080 0.831303
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 484.31 PRESS = 0.0
- Etot = -11.4301 EKtot = 40.9028 EPtot = -52.3328
- BOND = 11.3341 ANGLE = 26.3306 DIHED = 35.6083
- 1-4 NB = 4.6425 1-4 EEL = 172.2660 VDWAALS = 0.7952
- EELEC = -303.3095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.303886 -1.112091 -3.384081
- | RE_POSITION Moving by 0.996233 -2.283809 -1.504160
- | RE_POSITION Moving by -0.390466 -0.291895 1.921950
- | RE_POSITION Moving by 1.024392 0.448511 0.488374
- | RE_POSITION Moving by -0.237664 -0.976474 -1.089969
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 405.50 PRESS = 0.0
- Etot = -32.9646 EKtot = 34.2468 EPtot = -67.2114
- BOND = 4.9903 ANGLE = 24.1752 DIHED = 31.7581
- 1-4 NB = 5.7016 1-4 EEL = 184.2693 VDWAALS = 3.8534
- EELEC = -321.9593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.941549 -1.780751 -1.048620
- | RE_POSITION Moving by 0.301246 0.068376 0.750468
- | RE_POSITION Moving by 0.246193 1.193487 0.361539
- | RE_POSITION Moving by 0.577258 -0.041326 0.181463
- | RE_POSITION Moving by 1.766335 0.564652 -0.044449
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 198.20 PRESS = 0.0
- Etot = -57.8301 EKtot = 16.7395 EPtot = -74.5696
- BOND = 5.3771 ANGLE = 19.8587 DIHED = 32.2640
- 1-4 NB = 4.1557 1-4 EEL = 186.5045 VDWAALS = 3.0118
- EELEC = -325.7413 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.202595 2.925869 0.758664
- | RE_POSITION Moving by 2.654052 4.263140 -1.680378
- | RE_POSITION Moving by -1.241057 1.564742 2.219048
- | RE_POSITION Moving by -0.028678 0.738620 -0.004097
- | RE_POSITION Moving by 0.963049 0.809374 -1.414535
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 306.94 PRESS = 0.0
- Etot = -49.4523 EKtot = 25.9227 EPtot = -75.3750
- BOND = 9.6929 ANGLE = 14.0242 DIHED = 30.5599
- 1-4 NB = 5.2112 1-4 EEL = 184.7134 VDWAALS = 1.8420
- EELEC = -321.4186 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.744474 0.022722 -2.096326
- | RE_POSITION Moving by 0.597880 -2.961856 -2.095476
- | RE_POSITION Moving by 1.135570 1.298992 0.275305
- | RE_POSITION Moving by 0.429498 -0.724229 1.536045
- | RE_POSITION Moving by 0.840754 0.406871 0.728408
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 215.07 PRESS = 0.0
- Etot = -57.7235 EKtot = 18.1640 EPtot = -75.8875
- BOND = 5.9975 ANGLE = 18.3814 DIHED = 31.7285
- 1-4 NB = 4.0600 1-4 EEL = 184.8656 VDWAALS = -0.6989
- EELEC = -320.2216 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.215310 0.886077 0.937688
- | RE_POSITION Moving by 0.815264 1.206342 0.414544
- | RE_POSITION Moving by -0.603292 -0.904841 0.920705
- | RE_POSITION Moving by 1.400326 -0.585891 -0.222151
- | RE_POSITION Moving by 2.431694 -1.015798 -1.029155
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 303.20 PRESS = 0.0
- Etot = -53.3455 EKtot = 25.6072 EPtot = -78.9527
- BOND = 3.7245 ANGLE = 14.3426 DIHED = 31.5237
- 1-4 NB = 5.4870 1-4 EEL = 187.3583 VDWAALS = 0.2009
- EELEC = -321.5897 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.149687 -4.057003 1.763922
- | RE_POSITION Moving by -0.908445 1.383326 -1.826182
- | RE_POSITION Moving by 3.405664 2.950965 -2.628365
- | RE_POSITION Moving by 2.360167 0.149409 0.578416
- | RE_POSITION Moving by -0.841123 -2.924953 2.594398
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 340.17 PRESS = 0.0
- Etot = -46.1475 EKtot = 28.7292 EPtot = -74.8767
- BOND = 3.1690 ANGLE = 18.7935 DIHED = 36.4708
- 1-4 NB = 5.7171 1-4 EEL = 181.9619 VDWAALS = 2.8865
- EELEC = -323.8756 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.963532 -1.287155 -1.030421
- | RE_POSITION Moving by 0.249686 -0.194643 1.642488
- | RE_POSITION Moving by 2.147618 -0.957235 2.617550
- | RE_POSITION Moving by -1.850486 0.004818 0.977087
- | RE_POSITION Moving by 1.345870 -1.930272 -1.464371
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 361.97 PRESS = 0.0
- Etot = -42.2391 EKtot = 30.5700 EPtot = -72.8092
- BOND = 7.2784 ANGLE = 17.2496 DIHED = 33.1350
- 1-4 NB = 6.2780 1-4 EEL = 181.4599 VDWAALS = 0.0207
- EELEC = -318.2308 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.123674 -2.665851 0.256827
- | RE_POSITION Moving by 0.304182 0.908148 -0.596556
- | RE_POSITION Moving by 2.061873 0.035475 1.643754
- | RE_POSITION Moving by 0.013544 0.243753 -1.672290
- | RE_POSITION Moving by -0.062159 0.167751 0.451872
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 304.64 PRESS = 0.0
- Etot = -44.7622 EKtot = 25.7288 EPtot = -70.4910
- BOND = 9.5501 ANGLE = 16.7240 DIHED = 31.2767
- 1-4 NB = 4.7736 1-4 EEL = 183.4918 VDWAALS = 0.8570
- EELEC = -317.1642 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.389095 -0.487896 0.336207
- | RE_POSITION Moving by 1.186583 0.358655 0.560351
- | RE_POSITION Moving by -2.229853 1.006507 1.055069
- | RE_POSITION Moving by -1.053442 -2.362483 3.012648
- | RE_POSITION Moving by 1.358722 0.033221 0.505879
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 328.35 PRESS = 0.0
- Etot = -50.6480 EKtot = 27.7309 EPtot = -78.3789
- BOND = 7.3053 ANGLE = 15.3577 DIHED = 32.8179
- 1-4 NB = 4.6718 1-4 EEL = 178.4490 VDWAALS = 0.0157
- EELEC = -316.9963 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.823244 0.618399 0.393232
- | RE_POSITION Moving by -0.355753 -0.371173 -2.415474
- | RE_POSITION Moving by -0.553484 0.034082 -0.490594
- | RE_POSITION Moving by 1.978250 0.086937 2.305808
- | RE_POSITION Moving by 2.555087 2.282094 0.265866
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 275.94 PRESS = 0.0
- Etot = -52.4844 EKtot = 23.3043 EPtot = -75.7886
- BOND = 4.3461 ANGLE = 17.7531 DIHED = 32.0511
- 1-4 NB = 5.2759 1-4 EEL = 184.7093 VDWAALS = 0.5668
- EELEC = -320.4910 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.044943 0.843159 0.359999
- | RE_POSITION Moving by 0.033443 1.488328 -1.534166
- | RE_POSITION Moving by -2.160639 -0.643253 2.902004
- | RE_POSITION Moving by -0.453432 0.207799 2.706051
- | RE_POSITION Moving by 0.771935 -0.768498 1.454344
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 362.43 PRESS = 0.0
- Etot = -41.8089 EKtot = 30.6093 EPtot = -72.4182
- BOND = 4.7815 ANGLE = 18.6799 DIHED = 33.5829
- 1-4 NB = 8.6352 1-4 EEL = 192.5990 VDWAALS = 0.6984
- EELEC = -331.3950 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.463441 -1.211707 -1.567607
- | RE_POSITION Moving by 0.710878 -0.865635 -2.244223
- | RE_POSITION Moving by -1.040012 -0.416646 -1.539571
- | RE_POSITION Moving by -1.216460 1.254969 0.313831
- | RE_POSITION Moving by 2.179185 0.319377 -0.032021
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 252.80 PRESS = 0.0
- Etot = -47.8421 EKtot = 21.3507 EPtot = -69.1929
- BOND = 5.9638 ANGLE = 14.0481 DIHED = 34.7815
- 1-4 NB = 7.9275 1-4 EEL = 185.5410 VDWAALS = 4.5886
- EELEC = -322.0434 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.936809 2.673531 2.419302
- | RE_POSITION Moving by 0.226591 1.185872 2.225453
- | RE_POSITION Moving by 2.515798 0.815613 -2.932855
- | RE_POSITION Moving by 1.414672 -3.490581 -1.003724
- | RE_POSITION Moving by 2.402479 -3.334924 -2.166287
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 270.51 PRESS = 0.0
- Etot = -44.0909 EKtot = 22.8461 EPtot = -66.9370
- BOND = 7.4048 ANGLE = 23.5438 DIHED = 31.8412
- 1-4 NB = 6.9704 1-4 EEL = 186.9799 VDWAALS = 2.9908
- EELEC = -326.6679 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.345408 3.432467 -0.819521
- | RE_POSITION Moving by -1.958028 0.140689 -1.150853
- | RE_POSITION Moving by -3.522784 -0.388645 0.359787
- | RE_POSITION Moving by -1.159460 -1.676066 -2.398861
- | RE_POSITION Moving by -2.375420 -0.071951 -1.201203
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 274.74 PRESS = 0.0
- Etot = -55.1795 EKtot = 23.2031 EPtot = -78.3826
- BOND = 3.2655 ANGLE = 19.0851 DIHED = 29.5055
- 1-4 NB = 4.5719 1-4 EEL = 189.1000 VDWAALS = -0.8972
- EELEC = -323.0134 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.530708 -0.558929 0.165868
- | RE_POSITION Moving by 0.450672 -0.974840 0.877851
- | RE_POSITION Moving by -1.801081 -0.129267 0.566575
- | RE_POSITION Moving by -0.942885 -0.706256 1.146645
- | RE_POSITION Moving by 1.165111 -2.483749 -2.511141
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 313.43 PRESS = 0.0
- Etot = -48.1570 EKtot = 26.4706 EPtot = -74.6276
- BOND = 5.4309 ANGLE = 15.5446 DIHED = 28.3364
- 1-4 NB = 6.2837 1-4 EEL = 192.6362 VDWAALS = 2.3862
- EELEC = -325.2457 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.054903 -0.971224 -0.727938
- | RE_POSITION Moving by -0.216590 0.501514 0.725818
- | RE_POSITION Moving by 1.381745 0.826039 0.018680
- | RE_POSITION Moving by 0.508556 -1.770617 1.762926
- | RE_POSITION Moving by -0.507300 -0.164247 3.622854
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 327.57 PRESS = 0.0
- Etot = -49.8699 EKtot = 27.6647 EPtot = -77.5346
- BOND = 3.9717 ANGLE = 14.2318 DIHED = 34.0115
- 1-4 NB = 8.7310 1-4 EEL = 184.4116 VDWAALS = 1.3076
- EELEC = -324.1997 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.020185 1.068111 1.488711
- | RE_POSITION Moving by -0.560334 2.338955 0.557024
- | RE_POSITION Moving by -3.808462 1.527650 -0.183895
- | RE_POSITION Moving by -1.951915 2.037716 -1.071064
- | RE_POSITION Moving by 1.252761 2.550838 0.154845
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 288.95 PRESS = 0.0
- Etot = -48.4516 EKtot = 24.4034 EPtot = -72.8549
- BOND = 4.8879 ANGLE = 15.0088 DIHED = 31.7798
- 1-4 NB = 6.5313 1-4 EEL = 191.8793 VDWAALS = 1.8523
- EELEC = -324.7944 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.769252 2.987678 -0.405673
- | RE_POSITION Moving by -0.347546 2.035378 -0.759617
- | RE_POSITION Moving by -0.330209 1.700578 -1.332242
- | RE_POSITION Moving by 0.808421 -0.806153 -0.548852
- | RE_POSITION Moving by -0.302791 0.104485 -0.065354
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 355.69 PRESS = 0.0
- Etot = -45.6125 EKtot = 30.0399 EPtot = -75.6523
- BOND = 6.4675 ANGLE = 15.4916 DIHED = 31.7243
- 1-4 NB = 5.7323 1-4 EEL = 189.9187 VDWAALS = 0.1592
- EELEC = -325.1459 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.820163 0.600366 -0.829690
- | RE_POSITION Moving by -1.763100 -0.185653 -2.600102
- | RE_POSITION Moving by 2.452228 -2.825179 0.728921
- | RE_POSITION Moving by -0.228125 -0.536924 -1.713837
- | RE_POSITION Moving by -3.182030 1.341981 0.630270
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 261.08 PRESS = 0.0
- Etot = -53.1662 EKtot = 22.0498 EPtot = -75.2161
- BOND = 7.5725 ANGLE = 14.4004 DIHED = 29.5982
- 1-4 NB = 5.0376 1-4 EEL = 184.0955 VDWAALS = -0.1283
- EELEC = -315.7918 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.199930 0.701101 -0.898399
- | RE_POSITION Moving by -0.844635 0.831415 -0.581376
- | RE_POSITION Moving by 2.427426 3.222551 0.378437
- | RE_POSITION Moving by -0.280193 2.043161 1.055378
- | RE_POSITION Moving by 2.986626 2.092979 0.214606
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 326.23 PRESS = 0.0
- Etot = -45.2593 EKtot = 27.5523 EPtot = -72.8116
- BOND = 7.1236 ANGLE = 17.6704 DIHED = 31.2405
- 1-4 NB = 3.8454 1-4 EEL = 181.0424 VDWAALS = -1.9042
- EELEC = -311.8296 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.652704 -0.776917 1.876598
- | RE_POSITION Moving by -0.332894 0.742684 -0.030810
- | RE_POSITION Moving by -2.444010 -1.912376 1.416932
- | RE_POSITION Moving by 0.004641 -3.963186 0.877361
- | RE_POSITION Moving by 0.856283 0.708499 3.064415
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 269.82 PRESS = 0.0
- Etot = -43.2513 EKtot = 22.7882 EPtot = -66.0395
- BOND = 7.9541 ANGLE = 20.3790 DIHED = 32.6736
- 1-4 NB = 5.4726 1-4 EEL = 191.0234 VDWAALS = 0.5431
- EELEC = -324.0853 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.878242 -0.984983 -2.100033
- | RE_POSITION Moving by -1.731171 -0.771834 -1.386226
- | RE_POSITION Moving by -2.068052 -1.031905 -1.664277
- | RE_POSITION Moving by -1.290781 -2.986956 -0.040923
- | RE_POSITION Moving by 0.579132 -3.503127 -1.453890
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 241.83 PRESS = 0.0
- Etot = -51.1232 EKtot = 20.4236 EPtot = -71.5468
- BOND = 8.7120 ANGLE = 18.4691 DIHED = 31.6555
- 1-4 NB = 4.6331 1-4 EEL = 185.0042 VDWAALS = 1.4650
- EELEC = -321.4857 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.915375 -0.504044 -1.752213
- | RE_POSITION Moving by 2.019679 1.117147 0.480059
- | RE_POSITION Moving by 0.763170 -0.559197 -0.155785
- | RE_POSITION Moving by 1.361401 1.726177 1.154637
- | RE_POSITION Moving by 1.264645 -1.080662 -0.711683
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 317.28 PRESS = 0.0
- Etot = -50.2294 EKtot = 26.7961 EPtot = -77.0254
- BOND = 3.6093 ANGLE = 16.8391 DIHED = 30.6369
- 1-4 NB = 5.2651 1-4 EEL = 188.7687 VDWAALS = 2.6235
- EELEC = -324.7681 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.349529 -2.422429 -1.495681
- | RE_POSITION Moving by -0.369544 0.394736 -2.415597
- | RE_POSITION Moving by -2.050349 1.111402 0.651579
- | RE_POSITION Moving by -1.527035 2.751608 0.284052
- | RE_POSITION Moving by -1.327221 1.381303 -0.954634
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 369.69 PRESS = 0.0
- Etot = -39.3627 EKtot = 31.2228 EPtot = -70.5855
- BOND = 4.7262 ANGLE = 18.0610 DIHED = 32.0549
- 1-4 NB = 5.8157 1-4 EEL = 191.3446 VDWAALS = 4.0887
- EELEC = -326.6766 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.001513 -1.301339 0.358174
- | RE_POSITION Moving by -1.881429 0.208189 2.071510
- | RE_POSITION Moving by -1.768271 -1.234427 2.024038
- | RE_POSITION Moving by 0.698880 0.361014 0.003295
- | RE_POSITION Moving by -1.190829 0.683332 1.477972
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 350.36 PRESS = 0.0
- Etot = -46.5941 EKtot = 29.5898 EPtot = -76.1839
- BOND = 4.9607 ANGLE = 13.5972 DIHED = 35.2414
- 1-4 NB = 5.8383 1-4 EEL = 192.5143 VDWAALS = 1.0600
- EELEC = -329.3957 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.363339 0.159359 1.337475
- | RE_POSITION Moving by 2.323556 0.434352 1.484147
- | RE_POSITION Moving by 4.440794 -2.596955 0.118788
- | RE_POSITION Moving by -0.133969 0.203478 -1.082288
- | RE_POSITION Moving by -1.827798 -0.339463 -0.132722
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 224.76 PRESS = 0.0
- Etot = -52.5454 EKtot = 18.9823 EPtot = -71.5277
- BOND = 6.8016 ANGLE = 19.0195 DIHED = 30.7644
- 1-4 NB = 5.4480 1-4 EEL = 195.2808 VDWAALS = 0.3563
- EELEC = -329.1982 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.323240 1.322976 -0.621566
- | RE_POSITION Moving by 1.565602 3.200369 -1.795582
- | RE_POSITION Moving by 0.197962 -2.045554 -1.306108
- | RE_POSITION Moving by -0.576030 -1.629207 -0.444235
- | RE_POSITION Moving by -1.140839 -0.159459 1.748437
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 250.39 PRESS = 0.0
- Etot = -46.5085 EKtot = 21.1473 EPtot = -67.6558
- BOND = 3.6142 ANGLE = 22.9097 DIHED = 32.3902
- 1-4 NB = 6.1130 1-4 EEL = 189.2333 VDWAALS = 1.0456
- EELEC = -322.9618 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.249253 -2.426593 -1.433942
- | RE_POSITION Moving by -1.780739 1.246664 -0.893965
- | RE_POSITION Moving by -2.194234 2.440063 0.360974
- | RE_POSITION Moving by -1.165704 -1.095355 1.434501
- | RE_POSITION Moving by -1.833474 -0.551030 1.697173
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 365.70 PRESS = 0.0
- Etot = -48.7751 EKtot = 30.8851 EPtot = -79.6601
- BOND = 2.3392 ANGLE = 16.3455 DIHED = 30.0225
- 1-4 NB = 6.2939 1-4 EEL = 191.8742 VDWAALS = 1.5107
- EELEC = -328.0461 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.815649 0.325911 1.407566
- | RE_POSITION Moving by -1.959124 -1.435896 0.887781
- | RE_POSITION Moving by -2.045264 0.393675 2.449699
- | RE_POSITION Moving by 0.029478 -2.037908 -0.040909
- | RE_POSITION Moving by 1.047058 -0.679408 -0.099820
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 268.46 PRESS = 0.0
- Etot = -44.3777 EKtot = 22.6731 EPtot = -67.0508
- BOND = 9.6636 ANGLE = 17.0242 DIHED = 28.5981
- 1-4 NB = 4.4554 1-4 EEL = 190.6934 VDWAALS = 0.8506
- EELEC = -318.3361 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.544367 1.004360 -0.632707
- | RE_POSITION Moving by -1.754519 1.640795 -1.252276
- | RE_POSITION Moving by -1.465261 0.541268 -1.686587
- | RE_POSITION Moving by -0.116246 2.850003 2.368206
- | RE_POSITION Moving by -1.088344 3.238271 3.265833
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 248.45 PRESS = 0.0
- Etot = -51.7476 EKtot = 20.9831 EPtot = -72.7307
- BOND = 5.1534 ANGLE = 16.5959 DIHED = 33.1526
- 1-4 NB = 3.9172 1-4 EEL = 183.6873 VDWAALS = -2.5139
- EELEC = -312.7233 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.672547 -0.630246 0.832812
- | RE_POSITION Moving by -1.324126 0.576233 -2.301509
- | RE_POSITION Moving by 0.006509 0.611920 0.171149
- | RE_POSITION Moving by -0.679859 -3.509165 -0.664715
- | RE_POSITION Moving by 2.457014 0.837271 -0.453819
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 265.62 PRESS = 0.0
- Etot = -55.6984 EKtot = 22.4329 EPtot = -78.1313
- BOND = 5.7238 ANGLE = 10.3412 DIHED = 31.5115
- 1-4 NB = 4.7316 1-4 EEL = 185.2838 VDWAALS = 0.2801
- EELEC = -316.0034 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.454863 0.733169 1.068541
- | RE_POSITION Moving by 0.360671 0.131871 0.232399
- | RE_POSITION Moving by 0.201920 1.531536 1.296684
- | RE_POSITION Moving by -3.361241 0.444641 -0.627980
- | RE_POSITION Moving by -1.707008 -0.495121 -1.203480
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 396.01 PRESS = 0.0
- Etot = -33.6393 EKtot = 33.4451 EPtot = -67.0844
- BOND = 8.9301 ANGLE = 18.9190 DIHED = 32.0651
- 1-4 NB = 5.0504 1-4 EEL = 184.3166 VDWAALS = -2.1301
- EELEC = -314.2355 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.385291 0.538978 0.556738
- | RE_POSITION Moving by -0.541457 -1.194671 -0.227694
- | RE_POSITION Moving by 0.482315 1.665468 -3.130186
- | RE_POSITION Moving by 0.894238 2.035619 -0.923367
- | RE_POSITION Moving by 1.546307 -0.747075 -3.496385
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 269.10 PRESS = 0.0
- Etot = -52.2620 EKtot = 22.7269 EPtot = -74.9889
- BOND = 3.7825 ANGLE = 18.8071 DIHED = 28.8600
- 1-4 NB = 8.6145 1-4 EEL = 190.7544 VDWAALS = 1.8741
- EELEC = -327.6816 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.792205 -3.032750 -1.682266
- | RE_POSITION Moving by -0.671120 -0.823499 -1.735638
- | RE_POSITION Moving by 1.124156 0.122472 0.020397
- | RE_POSITION Moving by 2.202105 -2.666587 -1.458972
- | RE_POSITION Moving by 2.717864 -1.255232 -0.931345
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 396.93 PRESS = 0.0
- Etot = -37.2804 EKtot = 33.5234 EPtot = -70.8038
- BOND = 5.4164 ANGLE = 15.4113 DIHED = 34.4970
- 1-4 NB = 5.6091 1-4 EEL = 184.0631 VDWAALS = -0.4729
- EELEC = -315.3277 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.797581 -0.759161 0.983963
- | RE_POSITION Moving by 0.709185 -0.492185 2.120382
- | RE_POSITION Moving by -1.025941 -1.016874 3.076637
- | RE_POSITION Moving by -2.672140 -2.248220 -0.732145
- | RE_POSITION Moving by 1.099430 0.515138 -0.491361
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 248.27 PRESS = 0.0
- Etot = -53.0035 EKtot = 20.9675 EPtot = -73.9710
- BOND = 6.7695 ANGLE = 13.6097 DIHED = 29.3461
- 1-4 NB = 5.1457 1-4 EEL = 184.3259 VDWAALS = 2.3722
- EELEC = -315.5401 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.252259 -1.985712 0.972569
- | RE_POSITION Moving by 1.112733 0.015288 -2.236822
- | RE_POSITION Moving by 2.278914 -2.189854 0.589815
- | RE_POSITION Moving by -1.216123 0.200919 2.627380
- | RE_POSITION Moving by -2.596018 -1.503395 0.939458
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 297.35 PRESS = 0.0
- Etot = -55.1933 EKtot = 25.1127 EPtot = -80.3061
- BOND = 6.3292 ANGLE = 11.0713 DIHED = 30.1009
- 1-4 NB = 6.2163 1-4 EEL = 187.0082 VDWAALS = 1.3145
- EELEC = -322.3465 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.408996 -3.068118 -0.296842
- | RE_POSITION Moving by 0.355436 -1.857176 0.354498
- | RE_POSITION Moving by 1.008525 -0.460376 -1.738627
- | RE_POSITION Moving by 1.472203 0.196889 0.555481
- | RE_POSITION Moving by -0.158635 1.132175 1.499682
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 239.98 PRESS = 0.0
- Etot = -51.3745 EKtot = 20.2680 EPtot = -71.6424
- BOND = 5.3792 ANGLE = 20.3077 DIHED = 32.8859
- 1-4 NB = 4.2771 1-4 EEL = 185.2877 VDWAALS = 0.1963
- EELEC = -319.9763 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.025650 1.679160 -1.487400
- | RE_POSITION Moving by 3.911374 -0.530782 -0.522070
- | RE_POSITION Moving by 0.174815 -2.955080 -0.771946
- | RE_POSITION Moving by 0.934171 0.770608 -0.260366
- | RE_POSITION Moving by 1.508299 -1.250667 0.378038
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 310.75 PRESS = 0.0
- Etot = -40.6258 EKtot = 26.2449 EPtot = -66.8708
- BOND = 8.0986 ANGLE = 22.0636 DIHED = 30.7041
- 1-4 NB = 6.5579 1-4 EEL = 192.5265 VDWAALS = 0.3534
- EELEC = -327.1750 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.047508 -2.004089 0.905294
- | RE_POSITION Moving by -1.831738 2.659658 -0.396101
- | RE_POSITION Moving by -2.323394 3.469797 0.128124
- | RE_POSITION Moving by -0.998825 2.913541 -1.175557
- | RE_POSITION Moving by -1.702338 -0.950512 -1.956526
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 383.82 PRESS = 0.0
- Etot = -37.4680 EKtot = 32.4156 EPtot = -69.8835
- BOND = 2.8864 ANGLE = 19.3924 DIHED = 36.4398
- 1-4 NB = 6.2320 1-4 EEL = 188.2631 VDWAALS = 5.1315
- EELEC = -328.2288 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.160376 -0.487628 -2.895287
- | RE_POSITION Moving by 1.338979 -0.728038 0.710730
- | RE_POSITION Moving by 2.784483 -0.429734 0.482515
- | RE_POSITION Moving by -0.219863 -1.798970 2.108007
- | RE_POSITION Moving by 0.763061 -3.030491 1.235517
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 373.57 PRESS = 0.0
- Etot = -44.4066 EKtot = 31.5500 EPtot = -75.9566
- BOND = 6.9498 ANGLE = 15.9933 DIHED = 31.1575
- 1-4 NB = 3.6673 1-4 EEL = 189.3390 VDWAALS = 0.8990
- EELEC = -323.9626 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.231423 1.232988 -2.903088
- | RE_POSITION Moving by -0.228446 0.381159 -0.571492
- | RE_POSITION Moving by 0.499081 -3.334766 0.355875
- | RE_POSITION Moving by 0.300560 -1.516698 1.294279
- | RE_POSITION Moving by -1.763803 -0.397564 -0.085864
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 327.34 PRESS = 0.0
- Etot = -35.2548 EKtot = 27.6461 EPtot = -62.9009
- BOND = 9.2131 ANGLE = 20.7038 DIHED = 30.4830
- 1-4 NB = 5.6012 1-4 EEL = 183.9679 VDWAALS = 2.0942
- EELEC = -314.9639 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.703582 -1.259075 -0.072438
- | RE_POSITION Moving by -1.101995 0.184369 1.436478
- | RE_POSITION Moving by -3.211417 -0.251582 -0.609072
- | RE_POSITION Moving by -1.140200 1.192835 1.806397
- | RE_POSITION Moving by -0.225787 0.970149 -1.509653
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 296.04 PRESS = 0.0
- Etot = -49.7829 EKtot = 25.0020 EPtot = -74.7849
- BOND = 4.7834 ANGLE = 13.5399 DIHED = 32.7079
- 1-4 NB = 5.5796 1-4 EEL = 187.1681 VDWAALS = 10.2548
- EELEC = -328.8185 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.921132 1.005175 1.797671
- | RE_POSITION Moving by 0.152112 -0.229378 -3.071662
- | RE_POSITION Moving by 0.342490 -1.061620 0.639256
- | RE_POSITION Moving by -3.073133 -0.901320 2.460347
- | RE_POSITION Moving by 0.532669 -0.816161 1.867847
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 261.40 PRESS = 0.0
- Etot = -51.9991 EKtot = 22.0770 EPtot = -74.0762
- BOND = 8.1429 ANGLE = 12.1751 DIHED = 32.5794
- 1-4 NB = 5.1104 1-4 EEL = 186.9221 VDWAALS = 5.3748
- EELEC = -324.3808 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.221414 0.092303 1.457806
- | RE_POSITION Moving by 1.127615 -0.693440 0.675999
- | RE_POSITION Moving by -1.680777 -3.028295 -1.252679
- | RE_POSITION Moving by 0.043284 -3.433772 1.404943
- | RE_POSITION Moving by -0.446975 -0.639626 -0.063636
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 248.85 PRESS = 0.0
- Etot = -52.4799 EKtot = 21.0164 EPtot = -73.4964
- BOND = 7.1784 ANGLE = 12.2102 DIHED = 34.3362
- 1-4 NB = 5.2032 1-4 EEL = 190.2241 VDWAALS = 0.1319
- EELEC = -322.7802 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.197459 -2.155540 0.657590
- | RE_POSITION Moving by -0.346287 2.028262 -0.535952
- | RE_POSITION Moving by 1.670192 -0.978449 -0.700248
- | RE_POSITION Moving by -0.009731 -0.047060 -2.598268
- | RE_POSITION Moving by -2.831455 0.055774 2.009458
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 282.28 PRESS = 0.0
- Etot = -41.0689 EKtot = 23.8400 EPtot = -64.9089
- BOND = 7.8608 ANGLE = 21.6541 DIHED = 37.2100
- 1-4 NB = 7.0199 1-4 EEL = 189.1752 VDWAALS = -0.1787
- EELEC = -327.6501 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.807821 -1.371613 -0.675097
- | RE_POSITION Moving by 0.836334 -0.667280 2.368719
- | RE_POSITION Moving by 1.265485 0.207508 0.597093
- | RE_POSITION Moving by 4.016635 0.650713 -2.838099
- | RE_POSITION Moving by -0.438412 -2.057685 0.005653
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 250.39 PRESS = 0.0
- Etot = -37.8249 EKtot = 21.1466 EPtot = -58.9715
- BOND = 11.0605 ANGLE = 26.2862 DIHED = 35.4911
- 1-4 NB = 4.4867 1-4 EEL = 182.4795 VDWAALS = 4.3158
- EELEC = -323.0913 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.914843 -2.387961 1.262669
- | RE_POSITION Moving by -4.579991 0.610470 0.753956
- | RE_POSITION Moving by 2.246105 1.514903 -1.920538
- | RE_POSITION Moving by 3.310376 0.920241 1.720445
- | RE_POSITION Moving by 1.955056 2.041999 0.123471
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 301.70 PRESS = 0.0
- Etot = -49.2591 EKtot = 25.4803 EPtot = -74.7394
- BOND = 4.0835 ANGLE = 12.9617 DIHED = 35.1395
- 1-4 NB = 7.1050 1-4 EEL = 181.5553 VDWAALS = 2.4315
- EELEC = -318.0160 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.597400 -0.425418 1.212994
- | RE_POSITION Moving by 2.575217 2.534600 -1.232981
- | RE_POSITION Moving by 2.547438 0.605876 0.664332
- | RE_POSITION Moving by 0.014616 2.370269 1.310634
- | RE_POSITION Moving by -2.311418 1.284847 0.808778
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 289.86 PRESS = 0.0
- Etot = -50.7929 EKtot = 24.4799 EPtot = -75.2727
- BOND = 1.8829 ANGLE = 14.6516 DIHED = 32.6562
- 1-4 NB = 7.6649 1-4 EEL = 190.3754 VDWAALS = -2.3528
- EELEC = -320.1511 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.320286 2.423852 0.358120
- | RE_POSITION Moving by 1.548726 -0.396193 0.672563
- | RE_POSITION Moving by 1.947973 -2.008424 -0.869878
- | RE_POSITION Moving by -1.784076 -1.603758 -4.967565
- | RE_POSITION Moving by 1.741877 -0.792762 -0.230289
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 272.32 PRESS = 0.0
- Etot = -50.2375 EKtot = 22.9988 EPtot = -73.2363
- BOND = 8.3346 ANGLE = 19.0746 DIHED = 31.2673
- 1-4 NB = 4.5209 1-4 EEL = 179.8859 VDWAALS = 1.2223
- EELEC = -317.5420 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.145108 1.331146 -1.424935
- | RE_POSITION Moving by -0.627683 -0.117682 -2.728386
- | RE_POSITION Moving by 0.376448 -2.152358 -4.506882
- | RE_POSITION Moving by 1.474363 0.529426 -0.739149
- | RE_POSITION Moving by -0.396201 1.062047 -0.628963
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 327.33 PRESS = 0.0
- Etot = -49.2089 EKtot = 27.6446 EPtot = -76.8535
- BOND = 5.5918 ANGLE = 15.2353 DIHED = 28.8439
- 1-4 NB = 5.6972 1-4 EEL = 185.8116 VDWAALS = -1.6795
- EELEC = -316.3539 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.390128 0.744462 -0.452851
- | RE_POSITION Moving by 0.475807 0.556502 -0.700789
- | RE_POSITION Moving by 1.776947 0.671442 0.878538
- | RE_POSITION Moving by 2.909885 -1.885953 1.362904
- | RE_POSITION Moving by 0.105656 -1.297237 0.871422
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 247.77 PRESS = 0.0
- Etot = -52.8732 EKtot = 20.9255 EPtot = -73.7987
- BOND = 4.8829 ANGLE = 19.7467 DIHED = 31.3677
- 1-4 NB = 4.0283 1-4 EEL = 186.4928 VDWAALS = 1.7783
- EELEC = -322.0955 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.870833 0.300355 1.643836
- | RE_POSITION Moving by 2.511497 0.880894 0.289069
- | RE_POSITION Moving by 2.810482 -0.217449 -0.743942
- | RE_POSITION Moving by 2.909447 -1.489683 0.872105
- | RE_POSITION Moving by -0.515163 -1.485004 2.472419
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 252.91 PRESS = 0.0
- Etot = -51.0554 EKtot = 21.3596 EPtot = -72.4150
- BOND = 6.0221 ANGLE = 18.4906 DIHED = 31.0065
- 1-4 NB = 4.6006 1-4 EEL = 191.9235 VDWAALS = -2.8458
- EELEC = -321.6124 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.706384 -1.166968 1.884735
- | RE_POSITION Moving by 0.386324 0.275965 -1.732389
- | RE_POSITION Moving by -2.668225 2.105872 -3.394922
- | RE_POSITION Moving by -1.014506 0.753892 -1.628431
- | RE_POSITION Moving by -1.269126 0.783454 -1.492924
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 261.59 PRESS = 0.0
- Etot = -52.1541 EKtot = 22.0924 EPtot = -74.2466
- BOND = 5.7149 ANGLE = 15.2467 DIHED = 32.6560
- 1-4 NB = 5.9695 1-4 EEL = 192.6575 VDWAALS = -1.3539
- EELEC = -325.1372 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.142284 -1.872291 -1.735048
- | RE_POSITION Moving by -0.941055 -2.086981 1.646977
- | RE_POSITION Moving by -1.062746 -0.239738 1.486048
- | RE_POSITION Moving by 0.894139 -2.958574 -0.555260
- | RE_POSITION Moving by 0.414259 0.377142 -1.151357
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 259.34 PRESS = 0.0
- Etot = -56.3984 EKtot = 21.9029 EPtot = -78.3013
- BOND = 7.4300 ANGLE = 12.3061 DIHED = 31.2000
- 1-4 NB = 6.2072 1-4 EEL = 191.0751 VDWAALS = 1.1959
- EELEC = -327.7157 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.707530 0.918061 0.510270
- | RE_POSITION Moving by -1.770183 1.519952 -2.151078
- | RE_POSITION Moving by 1.350969 -0.259796 1.075837
- | RE_POSITION Moving by 2.350117 -1.355422 0.424449
- | RE_POSITION Moving by 1.682908 -0.854404 0.715248
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 241.59 PRESS = 0.0
- Etot = -42.2163 EKtot = 20.4036 EPtot = -62.6199
- BOND = 4.1925 ANGLE = 24.8729 DIHED = 38.2456
- 1-4 NB = 7.7086 1-4 EEL = 184.6729 VDWAALS = 1.4902
- EELEC = -323.8026 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.457432 1.865012 1.312721
- | RE_POSITION Moving by 4.381322 4.360904 1.183332
- | RE_POSITION Moving by -1.068101 2.069753 1.339945
- | RE_POSITION Moving by 2.131927 -3.867962 -0.476638
- | RE_POSITION Moving by 0.104510 -4.314157 1.182904
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 359.69 PRESS = 0.0
- Etot = -42.3065 EKtot = 30.3781 EPtot = -72.6846
- BOND = 7.5566 ANGLE = 16.3334 DIHED = 31.5455
- 1-4 NB = 3.8752 1-4 EEL = 187.6335 VDWAALS = 0.9563
- EELEC = -320.5852 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.988675 -4.176305 -0.371317
- | RE_POSITION Moving by -2.097843 0.183646 -2.085251
- | RE_POSITION Moving by -0.818922 -0.012053 2.514181
- | RE_POSITION Moving by -0.531963 -1.187938 -0.681193
- | RE_POSITION Moving by -0.075332 1.386673 -3.107746
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 329.42 PRESS = 0.0
- Etot = -48.5072 EKtot = 27.8214 EPtot = -76.3285
- BOND = 3.7937 ANGLE = 15.9613 DIHED = 31.9901
- 1-4 NB = 5.6353 1-4 EEL = 184.6349 VDWAALS = 3.6409
- EELEC = -321.9847 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.552674 0.803916 -0.835276
- | RE_POSITION Moving by 1.720581 -1.457544 2.541128
- | RE_POSITION Moving by 2.111108 1.622743 -0.151533
- | RE_POSITION Moving by -0.472381 -1.771440 0.978785
- | RE_POSITION Moving by 1.529037 -1.540647 0.809591
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 206.02 PRESS = 0.0
- Etot = -54.0622 EKtot = 17.3994 EPtot = -71.4616
- BOND = 4.7946 ANGLE = 18.9665 DIHED = 34.8706
- 1-4 NB = 6.7928 1-4 EEL = 196.9365 VDWAALS = 3.4575
- EELEC = -337.2802 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.035598 -0.319421 1.763039
- | RE_POSITION Moving by -0.137308 -1.672044 0.652909
- | RE_POSITION Moving by -1.542964 -0.197866 0.606992
- | RE_POSITION Moving by -0.186924 1.235806 1.982143
- | RE_POSITION Moving by 1.326584 1.138217 1.324613
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 258.42 PRESS = 0.0
- Etot = -59.0892 EKtot = 21.8253 EPtot = -80.9144
- BOND = 7.5220 ANGLE = 8.3496 DIHED = 33.5694
- 1-4 NB = 5.4213 1-4 EEL = 197.5889 VDWAALS = 0.5281
- EELEC = -333.8938 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.445747 0.436221 -0.346938
- | RE_POSITION Moving by -0.834181 -1.714792 0.307343
- | RE_POSITION Moving by -0.308657 1.396299 1.371441
- | RE_POSITION Moving by 1.652792 -0.541836 1.069072
- | RE_POSITION Moving by 0.289269 -3.267576 1.274223
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 299.46 PRESS = 0.0
- Etot = -40.0056 EKtot = 25.2910 EPtot = -65.2965
- BOND = 5.8339 ANGLE = 22.0082 DIHED = 35.6243
- 1-4 NB = 5.8805 1-4 EEL = 189.0631 VDWAALS = 1.4989
- EELEC = -325.2054 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.234792 -2.920865 -0.772443
- | RE_POSITION Moving by -1.068872 -2.374889 -2.369024
- | RE_POSITION Moving by 1.027648 2.484443 -0.440942
- | RE_POSITION Moving by 2.229659 0.291650 -0.660821
- | RE_POSITION Moving by 1.775410 -2.690843 0.321522
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 316.09 PRESS = 0.0
- Etot = -44.0138 EKtot = 26.6954 EPtot = -70.7092
- BOND = 4.5701 ANGLE = 18.8223 DIHED = 38.0585
- 1-4 NB = 4.4847 1-4 EEL = 185.3235 VDWAALS = 2.9220
- EELEC = -324.8902 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.332798 -2.518327 0.976068
- | RE_POSITION Moving by 0.356076 -2.806582 1.510281
- | RE_POSITION Moving by -0.869203 1.730032 2.499712
- | RE_POSITION Moving by -0.826254 -0.969393 2.334200
- | RE_POSITION Moving by 0.398921 1.879581 0.519191
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 335.34 PRESS = 0.0
- Etot = -40.1271 EKtot = 28.3215 EPtot = -68.4486
- BOND = 3.8011 ANGLE = 22.2111 DIHED = 33.5120
- 1-4 NB = 5.1343 1-4 EEL = 184.9400 VDWAALS = 4.0249
- EELEC = -322.0719 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.471991 0.339221 0.342933
- | RE_POSITION Moving by 1.071048 0.943161 -0.390020
- | RE_POSITION Moving by -1.820406 -0.452312 -1.231594
- | RE_POSITION Moving by -1.822130 0.822677 0.884737
- | RE_POSITION Moving by -0.233666 2.077621 -2.340148
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 300.20 PRESS = 0.0
- Etot = -48.5370 EKtot = 25.3533 EPtot = -73.8903
- BOND = 1.9066 ANGLE = 23.0707 DIHED = 32.8923
- 1-4 NB = 4.4488 1-4 EEL = 186.4683 VDWAALS = 6.3494
- EELEC = -329.0265 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.775944 -0.398676 0.245174
- | RE_POSITION Moving by 2.078701 -0.529968 -1.417275
- | RE_POSITION Moving by 0.223991 0.007945 -2.206013
- | RE_POSITION Moving by -0.541790 -0.703013 -3.521909
- | RE_POSITION Moving by 0.640950 -1.005321 0.128039
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 279.97 PRESS = 0.0
- Etot = -54.7478 EKtot = 23.6449 EPtot = -78.3927
- BOND = 7.6110 ANGLE = 10.7304 DIHED = 33.8025
- 1-4 NB = 4.9256 1-4 EEL = 184.1525 VDWAALS = 2.5081
- EELEC = -322.1228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.887371 -0.856217 0.768495
- | RE_POSITION Moving by -0.603198 -0.801164 1.359554
- | RE_POSITION Moving by 1.249191 -0.583898 -1.541035
- | RE_POSITION Moving by -0.783758 -0.201409 -2.704820
- | RE_POSITION Moving by 1.492169 0.827000 1.380573
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 297.29 PRESS = 0.0
- Etot = -51.9007 EKtot = 25.1076 EPtot = -77.0083
- BOND = 2.5853 ANGLE = 12.8152 DIHED = 34.7428
- 1-4 NB = 5.9190 1-4 EEL = 187.2690 VDWAALS = 5.8684
- EELEC = -326.2080 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.077885 -0.895902 -0.174235
- | RE_POSITION Moving by -1.201377 0.353110 0.363165
- | RE_POSITION Moving by 2.257124 -0.415748 1.325570
- | RE_POSITION Moving by 0.405801 -1.788998 1.470960
- | RE_POSITION Moving by 0.159764 0.120719 0.168501
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 201.72 PRESS = 0.0
- Etot = -58.1359 EKtot = 17.0362 EPtot = -75.1722
- BOND = 3.7799 ANGLE = 19.3202 DIHED = 34.1175
- 1-4 NB = 4.5684 1-4 EEL = 175.9996 VDWAALS = -1.2699
- EELEC = -311.6878 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.983326 -1.411569 -1.210334
- | RE_POSITION Moving by -0.685756 1.076987 2.048024
- | RE_POSITION Moving by -1.772170 -1.010759 4.240326
- | RE_POSITION Moving by -1.064969 -0.137031 0.094408
- | RE_POSITION Moving by -1.529236 0.728721 -0.496071
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 322.32 PRESS = 0.0
- Etot = -48.5809 EKtot = 27.2217 EPtot = -75.8026
- BOND = 4.6942 ANGLE = 15.3633 DIHED = 29.2643
- 1-4 NB = 5.6722 1-4 EEL = 187.9399 VDWAALS = -0.1981
- EELEC = -318.5384 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.867950 0.085258 -2.620798
- | RE_POSITION Moving by 0.574033 -0.760525 0.318699
- | RE_POSITION Moving by 1.133574 0.255552 0.839704
- | RE_POSITION Moving by 2.604893 0.240815 -1.251221
- | RE_POSITION Moving by 4.375811 -1.047053 -0.634254
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 368.28 PRESS = 0.0
- Etot = -41.7808 EKtot = 31.1032 EPtot = -72.8840
- BOND = 4.3710 ANGLE = 16.9882 DIHED = 33.2123
- 1-4 NB = 5.8493 1-4 EEL = 183.1582 VDWAALS = -1.5467
- EELEC = -314.9163 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.044812 0.069351 -0.095796
- | RE_POSITION Moving by -2.184157 -2.964432 0.861364
- | RE_POSITION Moving by -2.534255 -1.739434 1.177184
- | RE_POSITION Moving by -1.503474 -0.233432 -2.197496
- | RE_POSITION Moving by 1.295155 1.265834 -0.417453
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 287.42 PRESS = 0.0
- Etot = -53.5166 EKtot = 24.2740 EPtot = -77.7907
- BOND = 4.0980 ANGLE = 16.3912 DIHED = 31.5073
- 1-4 NB = 5.5355 1-4 EEL = 185.8819 VDWAALS = 0.2292
- EELEC = -321.4339 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.334923 2.083267 -2.455257
- | RE_POSITION Moving by 0.942926 -1.368776 -1.765647
- | RE_POSITION Moving by -1.292577 -0.233028 1.354668
- | RE_POSITION Moving by -0.219896 -1.355156 -1.902199
- | RE_POSITION Moving by 3.311494 0.249276 -3.381042
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 356.19 PRESS = 0.0
- Etot = -49.3091 EKtot = 30.0818 EPtot = -79.3910
- BOND = 5.5126 ANGLE = 13.7422 DIHED = 30.7160
- 1-4 NB = 3.8830 1-4 EEL = 188.6301 VDWAALS = 5.6245
- EELEC = -327.4994 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.007390 -0.062303 0.469804
- | RE_POSITION Moving by 0.542833 1.988748 0.084529
- | RE_POSITION Moving by -1.051876 0.738028 0.979850
- | RE_POSITION Moving by -0.423250 0.845940 -0.493196
- | RE_POSITION Moving by -0.076114 1.090646 -1.842546
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 300.48 PRESS = 0.0
- Etot = -39.6630 EKtot = 25.3771 EPtot = -65.0402
- BOND = 7.1575 ANGLE = 24.7640 DIHED = 35.2343
- 1-4 NB = 6.4777 1-4 EEL = 198.5943 VDWAALS = 0.6920
- EELEC = -337.9601 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.018583 0.516735 -0.108267
- | RE_POSITION Moving by 2.874064 1.490247 -0.387280
- | RE_POSITION Moving by 1.843789 -0.980033 -0.111524
- | RE_POSITION Moving by -0.652374 -0.241183 0.921348
- | RE_POSITION Moving by -1.160256 -0.123601 -0.946974
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 353.85 PRESS = 0.0
- Etot = -44.4993 EKtot = 29.8848 EPtot = -74.3841
- BOND = 3.7458 ANGLE = 20.1887 DIHED = 33.0622
- 1-4 NB = 5.8954 1-4 EEL = 185.3500 VDWAALS = 2.1344
- EELEC = -324.7605 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.346272 -1.472953 -1.524832
- | RE_POSITION Moving by -0.658261 -0.808782 0.891757
- | RE_POSITION Moving by -1.255758 0.145475 -1.058721
- | RE_POSITION Moving by -0.324182 2.816260 0.004653
- | RE_POSITION Moving by -0.913642 0.665902 -2.235273
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 333.31 PRESS = 0.0
- Etot = -45.2468 EKtot = 28.1498 EPtot = -73.3966
- BOND = 4.2522 ANGLE = 21.1547 DIHED = 33.4504
- 1-4 NB = 3.7214 1-4 EEL = 183.5128 VDWAALS = 4.5961
- EELEC = -324.0843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.184538 0.967481 -1.169808
- | RE_POSITION Moving by -3.150961 -0.702687 0.339483
- | RE_POSITION Moving by -0.789854 -0.460742 -0.215548
- | RE_POSITION Moving by 0.443133 0.222431 -2.847009
- | RE_POSITION Moving by 0.297003 0.537576 -3.169612
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 251.59 PRESS = 0.0
- Etot = -53.3632 EKtot = 21.2478 EPtot = -74.6110
- BOND = 6.7130 ANGLE = 12.8016 DIHED = 35.4115
- 1-4 NB = 3.1222 1-4 EEL = 178.3685 VDWAALS = 4.3850
- EELEC = -315.4128 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.321524 -0.534359 -0.103886
- | RE_POSITION Moving by -0.245826 -0.251554 0.311296
- | RE_POSITION Moving by -3.950096 2.060382 0.610626
- | RE_POSITION Moving by -0.147337 1.052567 -1.371860
- | RE_POSITION Moving by 1.111283 -0.261566 -1.367081
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 293.24 PRESS = 0.0
- Etot = -45.2896 EKtot = 24.7658 EPtot = -70.0554
- BOND = 6.3659 ANGLE = 21.9736 DIHED = 28.4189
- 1-4 NB = 5.8899 1-4 EEL = 190.6942 VDWAALS = -2.8904
- EELEC = -320.5075 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.027845 2.681977 -1.879716
- | RE_POSITION Moving by -1.812952 0.216978 -1.720438
- | RE_POSITION Moving by -2.413776 -3.596970 1.860190
- | RE_POSITION Moving by -1.066745 0.574785 -0.138184
- | RE_POSITION Moving by -0.663908 0.368176 -2.985815
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 229.04 PRESS = 0.0
- Etot = -57.9090 EKtot = 19.3440 EPtot = -77.2529
- BOND = 2.2627 ANGLE = 19.2037 DIHED = 31.5094
- 1-4 NB = 5.1558 1-4 EEL = 186.8560 VDWAALS = 0.1389
- EELEC = -322.3794 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.746160 1.578933 -0.194531
- | RE_POSITION Moving by -2.528920 -0.304887 1.093869
- | RE_POSITION Moving by -3.357596 0.427616 0.153877
- | RE_POSITION Moving by -1.579383 0.974007 1.749789
- | RE_POSITION Moving by -2.786621 0.049284 0.737660
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 320.43 PRESS = 0.0
- Etot = -47.8314 EKtot = 27.0620 EPtot = -74.8933
- BOND = 3.5556 ANGLE = 16.0628 DIHED = 32.1811
- 1-4 NB = 6.3447 1-4 EEL = 191.7531 VDWAALS = 1.6469
- EELEC = -326.4376 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.190945 -2.192114 -0.978179
- | RE_POSITION Moving by 1.639162 0.450044 -0.669413
- | RE_POSITION Moving by 1.434186 0.195516 -2.264343
- | RE_POSITION Moving by 4.075880 -1.943413 -2.164610
- | RE_POSITION Moving by 2.503875 -0.533078 -0.773399
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 330.32 PRESS = 0.0
- Etot = -47.3258 EKtot = 27.8972 EPtot = -75.2230
- BOND = 3.6062 ANGLE = 16.4464 DIHED = 30.4787
- 1-4 NB = 4.4324 1-4 EEL = 190.6725 VDWAALS = -1.7699
- EELEC = -319.0892 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.064031 -0.003700 -1.315646
- | RE_POSITION Moving by -1.543816 1.012055 -0.520695
- | RE_POSITION Moving by 0.089094 2.547834 0.315089
- | RE_POSITION Moving by 1.225578 -0.220898 1.931160
- | RE_POSITION Moving by 0.212770 1.751975 0.460556
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 361.05 PRESS = 0.0
- Etot = -47.6915 EKtot = 30.4931 EPtot = -78.1846
- BOND = 2.0339 ANGLE = 18.3913 DIHED = 33.0010
- 1-4 NB = 4.4814 1-4 EEL = 183.1747 VDWAALS = -0.7234
- EELEC = -318.5434 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.919064 0.903627 0.459277
- | RE_POSITION Moving by -1.555587 -1.567211 -0.445430
- | RE_POSITION Moving by -0.726923 4.068552 0.916620
- | RE_POSITION Moving by -1.233386 1.438938 0.560485
- | RE_POSITION Moving by 1.914366 -1.656187 -3.309123
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 250.10 PRESS = 0.0
- Etot = -49.8405 EKtot = 21.1220 EPtot = -70.9625
- BOND = 4.3086 ANGLE = 22.1029 DIHED = 33.5998
- 1-4 NB = 6.1321 1-4 EEL = 184.8861 VDWAALS = 3.0127
- EELEC = -325.0046 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.810601 -2.147002 -1.204457
- | RE_POSITION Moving by 2.138722 -0.401177 1.253415
- | RE_POSITION Moving by -0.521530 1.337169 3.160472
- | RE_POSITION Moving by 0.553460 -0.518301 2.447897
- | RE_POSITION Moving by -0.118739 -0.116851 0.862404
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 280.22 PRESS = 0.0
- Etot = -53.2072 EKtot = 23.6666 EPtot = -76.8737
- BOND = 4.6032 ANGLE = 14.8222 DIHED = 36.5837
- 1-4 NB = 4.1675 1-4 EEL = 180.2253 VDWAALS = -1.5968
- EELEC = -315.6789 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.510585 0.554717 1.193318
- | RE_POSITION Moving by 0.277415 0.327962 0.631360
- | RE_POSITION Moving by 1.744718 0.671967 -1.546802
- | RE_POSITION Moving by -4.072095 -1.903371 0.360049
- | RE_POSITION Moving by -4.912926 -0.303514 1.233767
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 326.60 PRESS = 0.0
- Etot = -46.0450 EKtot = 27.5834 EPtot = -73.6284
- BOND = 3.5789 ANGLE = 18.1522 DIHED = 32.2936
- 1-4 NB = 5.3202 1-4 EEL = 191.3385 VDWAALS = 0.1853
- EELEC = -324.4971 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.089569 -0.042494 0.000984
- | RE_POSITION Moving by 0.270449 3.377739 -0.689822
- | RE_POSITION Moving by -1.741613 1.877082 3.757355
- | RE_POSITION Moving by -1.452241 1.997275 2.655201
- | RE_POSITION Moving by 0.238260 -1.323679 0.413416
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 280.03 PRESS = 0.0
- Etot = -50.1439 EKtot = 23.6501 EPtot = -73.7941
- BOND = 7.5839 ANGLE = 14.5201 DIHED = 31.6154
- 1-4 NB = 6.4157 1-4 EEL = 196.8324 VDWAALS = -0.9431
- EELEC = -329.8186 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.854895 -0.616717 1.462152
- | RE_POSITION Moving by -0.177949 2.321612 1.444075
- | RE_POSITION Moving by -1.234507 0.003886 1.666543
- | RE_POSITION Moving by 0.954370 -0.195026 -0.937302
- | RE_POSITION Moving by 3.441824 0.223403 0.684997
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 394.49 PRESS = 0.0
- Etot = -42.0149 EKtot = 33.3172 EPtot = -75.3321
- BOND = 3.8742 ANGLE = 14.7628 DIHED = 31.3679
- 1-4 NB = 6.3810 1-4 EEL = 191.9537 VDWAALS = -0.1012
- EELEC = -323.5705 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.503537 -0.189327 1.649297
- | RE_POSITION Moving by 0.827663 -2.870370 -0.454577
- | RE_POSITION Moving by 1.983975 0.278023 -2.204185
- | RE_POSITION Moving by -1.235390 0.304357 0.405298
- | RE_POSITION Moving by 0.097202 -2.288877 1.438149
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 320.90 PRESS = 0.0
- Etot = -45.1333 EKtot = 27.1017 EPtot = -72.2350
- BOND = 3.6848 ANGLE = 21.1510 DIHED = 36.3717
- 1-4 NB = 5.9817 1-4 EEL = 193.5442 VDWAALS = -0.1884
- EELEC = -332.7799 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.372045 -3.476298 0.954873
- | RE_POSITION Moving by -1.686399 -0.007740 -0.060647
- | RE_POSITION Moving by -0.694267 -0.228945 2.685361
- | RE_POSITION Moving by 1.067061 2.874592 1.246858
- | RE_POSITION Moving by -0.746478 1.691006 0.351634
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 374.89 PRESS = 0.0
- Etot = -43.3438 EKtot = 31.6617 EPtot = -75.0055
- BOND = 4.7744 ANGLE = 18.1197 DIHED = 30.7439
- 1-4 NB = 7.6142 1-4 EEL = 199.2367 VDWAALS = 1.4032
- EELEC = -336.8976 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.300950 0.066136 0.685130
- | RE_POSITION Moving by 2.667409 -5.489241 1.419387
- | RE_POSITION Moving by 0.340454 -2.564211 -1.599681
- | RE_POSITION Moving by 1.460876 -2.677322 -2.914896
- | RE_POSITION Moving by 0.428411 -0.003125 -0.520940
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 305.85 PRESS = 0.0
- Etot = -43.1076 EKtot = 25.8305 EPtot = -68.9381
- BOND = 9.1254 ANGLE = 20.3448 DIHED = 29.4254
- 1-4 NB = 5.4893 1-4 EEL = 184.1912 VDWAALS = 0.4407
- EELEC = -317.9549 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.077681 -3.938206 -1.510100
- | RE_POSITION Moving by 0.540847 -0.473426 -1.959439
- | RE_POSITION Moving by 2.946665 -1.600682 -1.129346
- | RE_POSITION Moving by 0.068786 0.368132 -0.147360
- | RE_POSITION Moving by -1.207041 -0.598236 2.004999
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 267.01 PRESS = 0.0
- Etot = -52.5267 EKtot = 22.5502 EPtot = -75.0769
- BOND = 2.7790 ANGLE = 14.5377 DIHED = 33.9244
- 1-4 NB = 8.7885 1-4 EEL = 192.7439 VDWAALS = 3.6166
- EELEC = -331.4670 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.183530 -0.007186 1.071985
- | RE_POSITION Moving by 0.006868 -0.564886 -0.009396
- | RE_POSITION Moving by 2.060270 -1.672933 0.496638
- | RE_POSITION Moving by 1.090997 -2.670159 -0.497971
- | RE_POSITION Moving by 0.130147 -0.763797 -0.544108
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 263.41 PRESS = 0.0
- Etot = -44.4407 EKtot = 22.2461 EPtot = -66.6867
- BOND = 9.8464 ANGLE = 21.9293 DIHED = 35.3161
- 1-4 NB = 4.3860 1-4 EEL = 184.1753 VDWAALS = -3.4649
- EELEC = -318.8749 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.499391 -1.347920 1.171926
- | RE_POSITION Moving by 3.322700 -1.286178 0.874572
- | RE_POSITION Moving by -0.267991 -0.914147 -1.271167
- | RE_POSITION Moving by 0.941980 -1.036427 -0.136215
- | RE_POSITION Moving by -0.478363 1.067541 -0.035232
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 343.87 PRESS = 0.0
- Etot = -37.4346 EKtot = 29.0417 EPtot = -66.4763
- BOND = 4.2595 ANGLE = 18.4335 DIHED = 33.4772
- 1-4 NB = 4.6261 1-4 EEL = 189.0941 VDWAALS = 1.2260
- EELEC = -317.5926 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.919256 -0.317787 2.394208
- | RE_POSITION Moving by -1.364757 0.670757 1.884459
- | RE_POSITION Moving by -1.557169 1.352227 0.818939
- | RE_POSITION Moving by -1.049641 0.272712 -2.331610
- | RE_POSITION Moving by -2.766344 -2.788292 -0.196785
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 320.10 PRESS = 0.0
- Etot = -46.2120 EKtot = 27.0344 EPtot = -73.2465
- BOND = 5.5921 ANGLE = 16.3129 DIHED = 31.8209
- 1-4 NB = 6.5826 1-4 EEL = 183.2819 VDWAALS = -0.7862
- EELEC = -316.0507 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.609084 -1.573951 1.300234
- | RE_POSITION Moving by -1.702747 -1.759713 -0.652668
- | RE_POSITION Moving by -2.498663 0.432348 -1.713235
- | RE_POSITION Moving by -0.762737 0.372215 -0.258815
- | RE_POSITION Moving by 0.059705 -1.565266 0.187144
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 280.07 PRESS = 0.0
- Etot = -49.8380 EKtot = 23.6531 EPtot = -73.4911
- BOND = 8.3688 ANGLE = 13.8776 DIHED = 34.3228
- 1-4 NB = 6.2826 1-4 EEL = 185.6200 VDWAALS = -0.4818
- EELEC = -321.4811 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.749587 0.588327 2.055716
- | RE_POSITION Moving by 0.690142 -0.462289 1.657797
- | RE_POSITION Moving by 1.288190 -2.366634 1.441308
- | RE_POSITION Moving by -0.924396 0.997227 2.287823
- | RE_POSITION Moving by 0.977729 -0.990855 0.994854
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 299.53 PRESS = 0.0
- Etot = -47.2624 EKtot = 25.2974 EPtot = -72.5598
- BOND = 5.3216 ANGLE = 21.7965 DIHED = 30.8698
- 1-4 NB = 5.8020 1-4 EEL = 179.6706 VDWAALS = 4.3208
- EELEC = -320.3411 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.295276 -0.365139 -0.440279
- | RE_POSITION Moving by -2.935023 0.894024 -1.227626
- | RE_POSITION Moving by -0.534145 -3.414900 0.486931
- | RE_POSITION Moving by 1.103356 -2.217225 -1.684769
- | RE_POSITION Moving by -0.209399 0.532506 -0.244219
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 251.08 PRESS = 0.0
- Etot = -52.6822 EKtot = 21.2052 EPtot = -73.8874
- BOND = 3.7320 ANGLE = 18.9837 DIHED = 29.2685
- 1-4 NB = 7.7466 1-4 EEL = 188.5657 VDWAALS = 0.1406
- EELEC = -322.3246 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.602697 0.881600 0.801927
- | RE_POSITION Moving by -0.895370 -0.999825 2.449212
- | RE_POSITION Moving by -0.820926 0.417131 0.745853
- | RE_POSITION Moving by -1.058506 0.521088 -0.342473
- | RE_POSITION Moving by 2.715652 1.753023 -1.457486
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 278.13 PRESS = 0.0
- Etot = -52.8856 EKtot = 23.4899 EPtot = -76.3755
- BOND = 3.6849 ANGLE = 15.9521 DIHED = 32.3611
- 1-4 NB = 5.8386 1-4 EEL = 184.9003 VDWAALS = -0.5267
- EELEC = -318.5857 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.132576 -0.760580 -0.259360
- | RE_POSITION Moving by -1.129262 0.496802 -0.023699
- | RE_POSITION Moving by -1.384830 1.542647 -2.074744
- | RE_POSITION Moving by -0.403437 0.346895 -0.039266
- | RE_POSITION Moving by -2.981973 -1.216019 -0.730650
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 325.88 PRESS = 0.0
- Etot = -45.9612 EKtot = 27.5225 EPtot = -73.4837
- BOND = 4.6519 ANGLE = 15.3769 DIHED = 37.7903
- 1-4 NB = 6.0529 1-4 EEL = 186.3432 VDWAALS = -2.9427
- EELEC = -320.7563 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.726140 -0.535346 -2.005036
- | RE_POSITION Moving by -0.623330 -0.324047 -0.094787
- | RE_POSITION Moving by 2.588031 0.904431 0.070632
- | RE_POSITION Moving by 0.237396 -0.806938 0.115507
- | RE_POSITION Moving by 0.184897 -0.117358 0.360348
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 325.57 PRESS = 0.0
- Etot = -48.0658 EKtot = 27.4964 EPtot = -75.5621
- BOND = 4.0465 ANGLE = 15.8680 DIHED = 30.4418
- 1-4 NB = 6.8983 1-4 EEL = 190.8817 VDWAALS = 2.3952
- EELEC = -326.0935 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.244278 2.669579 -0.490841
- | RE_POSITION Moving by -1.391601 -0.176818 -0.852947
- | RE_POSITION Moving by 0.227927 1.028334 -0.047923
- | RE_POSITION Moving by -1.206947 0.874518 0.824118
- | RE_POSITION Moving by -0.745065 -0.549450 1.211465
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 279.02 PRESS = 0.0
- Etot = -53.5241 EKtot = 23.5649 EPtot = -77.0890
- BOND = 6.4172 ANGLE = 14.7821 DIHED = 28.6955
- 1-4 NB = 4.0373 1-4 EEL = 186.9229 VDWAALS = -1.0440
- EELEC = -316.9000 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.406885 -0.090481 1.163598
- | RE_POSITION Moving by 2.603463 1.822335 1.031314
- | RE_POSITION Moving by 0.735411 -0.965892 -1.294305
- | RE_POSITION Moving by 1.685375 -1.781073 -1.771142
- | RE_POSITION Moving by 1.395914 1.784887 -1.141309
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 352.45 PRESS = 0.0
- Etot = -51.0412 EKtot = 29.7661 EPtot = -80.8072
- BOND = 3.5961 ANGLE = 15.2726 DIHED = 31.0970
- 1-4 NB = 6.4812 1-4 EEL = 173.8648 VDWAALS = 5.1945
- EELEC = -316.3133 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.484173 2.301023 -0.724195
- | RE_POSITION Moving by -1.431207 0.631254 0.933957
- | RE_POSITION Moving by 0.339079 1.661772 -0.540447
- | RE_POSITION Moving by -0.751057 1.384595 -1.159047
- | RE_POSITION Moving by -1.022912 1.888343 -4.049109
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 327.19 PRESS = 0.0
- Etot = -49.8898 EKtot = 27.6328 EPtot = -77.5226
- BOND = 4.1844 ANGLE = 18.3947 DIHED = 32.3192
- 1-4 NB = 5.3730 1-4 EEL = 180.6445 VDWAALS = 2.4112
- EELEC = -320.8496 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.708402 1.045061 -1.185100
- | RE_POSITION Moving by 2.259194 2.516659 -4.302604
- | RE_POSITION Moving by 1.652950 0.045546 -0.062795
- | RE_POSITION Moving by -3.012171 -0.394253 0.134690
- | RE_POSITION Moving by -1.446007 2.692970 -2.473236
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 301.61 PRESS = 0.0
- Etot = -51.1517 EKtot = 25.4725 EPtot = -76.6241
- BOND = 6.8274 ANGLE = 19.7253 DIHED = 31.8610
- 1-4 NB = 5.2328 1-4 EEL = 179.6443 VDWAALS = 1.9200
- EELEC = -321.8350 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.448298 0.153144 0.962084
- | RE_POSITION Moving by 1.119881 1.010076 0.925955
- | RE_POSITION Moving by -2.380153 -1.415955 -0.169630
- | RE_POSITION Moving by -0.610163 0.848267 -1.800286
- | RE_POSITION Moving by -0.240679 -1.350769 -0.468385
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 294.76 PRESS = 0.0
- Etot = -60.4702 EKtot = 24.8940 EPtot = -85.3642
- BOND = 5.2341 ANGLE = 14.1593 DIHED = 32.1737
- 1-4 NB = 5.3934 1-4 EEL = 178.3206 VDWAALS = 3.8761
- EELEC = -324.5214 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.562219 -0.814609 -0.922117
- | RE_POSITION Moving by -2.291893 1.045843 0.440543
- | RE_POSITION Moving by 0.507061 -0.394309 0.167984
- | RE_POSITION Moving by -1.071943 -0.354520 -1.601076
- | RE_POSITION Moving by 3.245196 -0.642261 0.320780
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 309.04 PRESS = 0.0
- Etot = -51.4692 EKtot = 26.0999 EPtot = -77.5691
- BOND = 3.9185 ANGLE = 14.8045 DIHED = 30.4091
- 1-4 NB = 6.0819 1-4 EEL = 178.1983 VDWAALS = -1.6954
- EELEC = -309.2860 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.681037 1.273230 -0.517214
- | RE_POSITION Moving by -0.106723 1.162965 1.172040
- | RE_POSITION Moving by 0.985516 2.818761 2.519179
- | RE_POSITION Moving by 3.357798 -1.496114 -0.797604
- | RE_POSITION Moving by 1.636992 1.778515 2.457328
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 306.60 PRESS = 0.0
- Etot = -46.8687 EKtot = 25.8944 EPtot = -72.7631
- BOND = 4.1808 ANGLE = 21.0784 DIHED = 33.9522
- 1-4 NB = 4.4592 1-4 EEL = 176.8684 VDWAALS = 2.4318
- EELEC = -315.7338 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.974372 2.609592 2.209335
- | RE_POSITION Moving by -0.529917 0.734081 -1.481314
- | RE_POSITION Moving by 1.036251 0.424984 -2.825682
- | RE_POSITION Moving by -0.131668 -0.791411 0.546219
- | RE_POSITION Moving by -3.466208 0.158008 2.429863
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 338.46 PRESS = 0.0
- Etot = -47.4362 EKtot = 28.5851 EPtot = -76.0213
- BOND = 7.7317 ANGLE = 16.3593 DIHED = 31.1690
- 1-4 NB = 4.3329 1-4 EEL = 178.4182 VDWAALS = -3.0900
- EELEC = -310.9424 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.536025 1.412936 -1.295015
- | RE_POSITION Moving by -2.940906 2.363669 -0.715423
- | RE_POSITION Moving by 0.072679 3.010773 -1.452161
- | RE_POSITION Moving by 2.166027 0.974144 -0.111211
- | RE_POSITION Moving by -2.585086 -0.864809 -0.319589
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 283.85 PRESS = 0.0
- Etot = -57.9011 EKtot = 23.9728 EPtot = -81.8739
- BOND = 3.7755 ANGLE = 14.2580 DIHED = 31.1038
- 1-4 NB = 4.9166 1-4 EEL = 174.7757 VDWAALS = -1.1529
- EELEC = -309.5507 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.674116 -0.482709 -2.426138
- | RE_POSITION Moving by 3.615533 0.345926 -0.567280
- | RE_POSITION Moving by -0.844345 2.147972 2.122490
- | RE_POSITION Moving by -0.835340 -1.299399 -1.024528
- | RE_POSITION Moving by 0.958972 -0.591788 -1.136151
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 299.58 PRESS = 0.0
- Etot = -55.5027 EKtot = 25.3014 EPtot = -80.8041
- BOND = 3.4107 ANGLE = 15.5416 DIHED = 32.5282
- 1-4 NB = 6.3091 1-4 EEL = 178.2437 VDWAALS = 2.3579
- EELEC = -319.1953 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.808037 0.206974 2.269278
- | RE_POSITION Moving by -3.549330 -0.368158 -0.321336
- | RE_POSITION Moving by -3.720713 2.702970 1.252325
- | RE_POSITION Moving by -1.294652 -0.704210 -3.227404
- | RE_POSITION Moving by -0.383220 -0.739504 -2.594743
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 215.55 PRESS = 0.0
- Etot = -51.2241 EKtot = 18.2045 EPtot = -69.4285
- BOND = 8.0674 ANGLE = 19.9283 DIHED = 35.1242
- 1-4 NB = 5.7792 1-4 EEL = 172.2315 VDWAALS = 4.7876
- EELEC = -315.3467 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.554152 -1.466895 -0.980267
- | RE_POSITION Moving by 0.497721 -0.970517 1.796839
- | RE_POSITION Moving by 1.025650 -2.250470 1.316176
- | RE_POSITION Moving by 0.028516 -2.544912 4.213902
- | RE_POSITION Moving by 0.856175 -0.918939 1.763056
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 277.28 PRESS = 0.0
- Etot = -54.4365 EKtot = 23.4175 EPtot = -77.8540
- BOND = 3.2667 ANGLE = 18.7472 DIHED = 28.3542
- 1-4 NB = 7.6738 1-4 EEL = 174.7788 VDWAALS = -1.7057
- EELEC = -308.9690 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.687965 -0.017639 1.213784
- | RE_POSITION Moving by 0.395440 -2.056062 -0.333691
- | RE_POSITION Moving by 0.598905 -1.258914 -0.829481
- | RE_POSITION Moving by 0.107872 -0.250676 -0.462127
- | RE_POSITION Moving by -2.181971 -1.476188 3.195419
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 301.51 PRESS = 0.0
- Etot = -54.9327 EKtot = 25.4643 EPtot = -80.3970
- BOND = 5.9742 ANGLE = 14.7167 DIHED = 32.2631
- 1-4 NB = 6.4325 1-4 EEL = 171.2583 VDWAALS = 5.2991
- EELEC = -316.3409 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.593877 -0.464675 -2.271847
- | RE_POSITION Moving by 0.591240 -0.051818 -1.377530
- | RE_POSITION Moving by 1.031689 0.603699 1.986316
- | RE_POSITION Moving by -0.123214 -1.555378 -0.052743
- | RE_POSITION Moving by -1.562838 1.148988 -2.319919
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 355.30 PRESS = 0.0
- Etot = -44.1625 EKtot = 30.0073 EPtot = -74.1698
- BOND = 6.6263 ANGLE = 16.8841 DIHED = 32.4952
- 1-4 NB = 4.6708 1-4 EEL = 174.4842 VDWAALS = 4.2975
- EELEC = -313.6279 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.071909 2.315713 -2.030639
- | RE_POSITION Moving by 0.200214 1.197480 -0.494948
- | RE_POSITION Moving by 1.728299 0.757209 -1.965184
- | RE_POSITION Moving by -0.506806 -0.496783 0.231093
- | RE_POSITION Moving by 0.167713 -2.165651 -1.688755
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 243.24 PRESS = 0.0
- Etot = -60.8194 EKtot = 20.5428 EPtot = -81.3623
- BOND = 5.3295 ANGLE = 12.2164 DIHED = 31.9784
- 1-4 NB = 5.2496 1-4 EEL = 171.5441 VDWAALS = 0.5915
- EELEC = -308.2718 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.177448 0.208242 -0.385719
- | RE_POSITION Moving by -0.044153 -0.838868 -0.578026
- | RE_POSITION Moving by 0.762181 2.836597 -2.249398
- | RE_POSITION Moving by -2.845629 1.699624 3.735481
- | RE_POSITION Moving by 1.767626 0.576312 -0.381941
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 263.85 PRESS = 0.0
- Etot = -50.8600 EKtot = 22.2833 EPtot = -73.1434
- BOND = 6.3384 ANGLE = 18.9413 DIHED = 27.8813
- 1-4 NB = 6.6854 1-4 EEL = 175.7708 VDWAALS = 0.3243
- EELEC = -309.0848 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.735338 -1.893682 0.055361
- | RE_POSITION Moving by -1.821187 -2.394943 0.624407
- | RE_POSITION Moving by 0.384998 3.562433 -2.309537
- | RE_POSITION Moving by -1.114395 3.728346 -1.513089
- | RE_POSITION Moving by -1.570794 1.102775 -0.529157
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 338.25 PRESS = 0.0
- Etot = -45.5205 EKtot = 28.5673 EPtot = -74.0879
- BOND = 5.0851 ANGLE = 17.8400 DIHED = 35.0787
- 1-4 NB = 6.0307 1-4 EEL = 179.2801 VDWAALS = 1.6616
- EELEC = -319.0640 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.531084 -0.452946 1.728021
- | RE_POSITION Moving by 2.067655 -1.223131 3.273933
- | RE_POSITION Moving by 0.801290 0.398328 0.160907
- | RE_POSITION Moving by -0.463664 1.485945 0.263256
- | RE_POSITION Moving by -2.028164 -0.438390 0.415103
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 273.28 PRESS = 0.0
- Etot = -55.8664 EKtot = 23.0805 EPtot = -78.9468
- BOND = 5.7810 ANGLE = 15.5426 DIHED = 30.1820
- 1-4 NB = 6.9778 1-4 EEL = 189.2639 VDWAALS = 3.7981
- EELEC = -330.4921 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.040431 -2.358986 1.161717
- | RE_POSITION Moving by -0.638928 -3.117739 2.918697
- | RE_POSITION Moving by -0.321151 -0.235275 0.882918
- | RE_POSITION Moving by 1.301570 2.167797 -1.923080
- | RE_POSITION Moving by 1.015221 1.173048 0.822762
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 280.86 PRESS = 0.0
- Etot = -45.0488 EKtot = 23.7199 EPtot = -68.7687
- BOND = 4.8813 ANGLE = 20.3035 DIHED = 30.4497
- 1-4 NB = 7.3137 1-4 EEL = 190.3719 VDWAALS = 1.5541
- EELEC = -323.6430 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.623471 -2.580324 1.776053
- | RE_POSITION Moving by -1.154650 -0.358193 0.074775
- | RE_POSITION Moving by -1.325183 -0.298921 -2.584690
- | RE_POSITION Moving by 1.795363 -0.287528 -2.986596
- | RE_POSITION Moving by 0.590085 -0.747512 -0.571826
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 275.50 PRESS = 0.0
- Etot = -53.3861 EKtot = 23.2675 EPtot = -76.6536
- BOND = 3.6811 ANGLE = 20.5734 DIHED = 30.3838
- 1-4 NB = 3.6034 1-4 EEL = 173.9690 VDWAALS = 1.3746
- EELEC = -310.2388 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.414571 -1.531357 -0.734241
- | RE_POSITION Moving by -0.940582 -1.731933 0.666598
- | RE_POSITION Moving by 2.380447 -2.066204 0.436417
- | RE_POSITION Moving by 0.090727 -0.979462 0.546037
- | RE_POSITION Moving by -0.788637 -1.245901 2.874298
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 319.12 PRESS = 0.0
- Etot = -45.3377 EKtot = 26.9513 EPtot = -72.2890
- BOND = 5.6762 ANGLE = 16.5708 DIHED = 29.3010
- 1-4 NB = 7.4919 1-4 EEL = 183.9435 VDWAALS = 2.7163
- EELEC = -317.9887 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.428231 0.857345 3.641338
- | RE_POSITION Moving by -2.606631 0.660490 0.534297
- | RE_POSITION Moving by 1.275680 -2.690076 0.094527
- | RE_POSITION Moving by 0.515748 -2.183732 -0.100693
- | RE_POSITION Moving by -0.078569 -0.081495 0.772403
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 245.35 PRESS = 0.0
- Etot = -58.6365 EKtot = 20.7216 EPtot = -79.3581
- BOND = 5.7543 ANGLE = 15.7479 DIHED = 32.5658
- 1-4 NB = 8.4940 1-4 EEL = 183.1907 VDWAALS = -0.8723
- EELEC = -324.2384 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.632412 -0.628099 -2.990227
- | RE_POSITION Moving by -0.445065 -0.154210 -0.112173
- | RE_POSITION Moving by -1.643262 -1.171654 0.325074
- | RE_POSITION Moving by 0.499812 -0.154456 0.210384
- | RE_POSITION Moving by 0.028164 0.992211 -1.939932
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 279.69 PRESS = 0.0
- Etot = -51.5448 EKtot = 23.6215 EPtot = -75.1664
- BOND = 7.0376 ANGLE = 12.9694 DIHED = 33.8046
- 1-4 NB = 5.4315 1-4 EEL = 178.6361 VDWAALS = 12.6411
- EELEC = -325.6866 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.023932 -0.664331 -0.098443
- | RE_POSITION Moving by -1.690576 0.934312 1.027271
- | RE_POSITION Moving by -1.768209 -0.428804 -0.451938
- | RE_POSITION Moving by -2.426762 -2.947730 0.746104
- | RE_POSITION Moving by -1.418657 0.899035 1.630647
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 323.75 PRESS = 0.0
- Etot = -53.7236 EKtot = 27.3428 EPtot = -81.0665
- BOND = 4.4760 ANGLE = 12.8275 DIHED = 29.6300
- 1-4 NB = 4.3094 1-4 EEL = 178.2327 VDWAALS = -2.1602
- EELEC = -308.3818 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.661985 0.291194 0.821606
- | RE_POSITION Moving by -0.683811 -0.421347 1.420058
- | RE_POSITION Moving by -0.541320 2.118293 0.309244
- | RE_POSITION Moving by 0.067727 -2.024314 -0.135822
- | RE_POSITION Moving by 0.627284 -2.905651 -1.743035
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 455.82 PRESS = 0.0
- Etot = -36.2071 EKtot = 38.4967 EPtot = -74.7039
- BOND = 8.4955 ANGLE = 17.4084 DIHED = 31.5689
- 1-4 NB = 6.1654 1-4 EEL = 178.1166 VDWAALS = -1.7635
- EELEC = -314.6953 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.373353 -0.470643 0.335356
- | RE_POSITION Moving by -0.437816 -0.102962 -0.904930
- | RE_POSITION Moving by 0.635691 1.622473 -0.169868
- | RE_POSITION Moving by -0.392617 -1.558442 -1.773193
- | RE_POSITION Moving by 2.640819 -0.061431 -0.493304
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 253.85 PRESS = 0.0
- Etot = -57.5049 EKtot = 21.4389 EPtot = -78.9438
- BOND = 6.1728 ANGLE = 13.0827 DIHED = 29.0160
- 1-4 NB = 4.8536 1-4 EEL = 181.0252 VDWAALS = 2.7789
- EELEC = -315.8730 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.529439 -0.169019 -0.668940
- | RE_POSITION Moving by -0.205132 -0.396393 1.056237
- | RE_POSITION Moving by -1.153655 1.583727 -0.387149
- | RE_POSITION Moving by 0.987508 -0.449668 2.150121
- | RE_POSITION Moving by 4.230227 -0.190042 -0.851199
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 339.33 PRESS = 0.0
- Etot = -41.5350 EKtot = 28.6580 EPtot = -70.1930
- BOND = 5.9731 ANGLE = 25.9452 DIHED = 30.6228
- 1-4 NB = 4.0376 1-4 EEL = 175.8466 VDWAALS = 4.4136
- EELEC = -317.0317 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.107454 1.196418 -0.797030
- | RE_POSITION Moving by -1.598467 -0.330124 -1.737486
- | RE_POSITION Moving by -1.809045 -0.097637 -0.211557
- | RE_POSITION Moving by -2.429500 -0.487964 1.452400
- | RE_POSITION Moving by -1.309360 -0.406739 -0.216230
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 256.03 PRESS = 0.0
- Etot = -55.8512 EKtot = 21.6235 EPtot = -77.4748
- BOND = 4.8842 ANGLE = 17.0369 DIHED = 32.3962
- 1-4 NB = 6.4370 1-4 EEL = 176.2293 VDWAALS = 2.3241
- EELEC = -316.7824 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.605563 0.825617 -0.009178
- | RE_POSITION Moving by 0.230381 1.149519 1.056660
- | RE_POSITION Moving by -1.374848 1.570523 -0.667737
- | RE_POSITION Moving by 0.378185 -0.481884 -2.718831
- | RE_POSITION Moving by -1.546073 -0.279177 -0.749903
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 292.67 PRESS = 0.0
- Etot = -54.6243 EKtot = 24.7176 EPtot = -79.3419
- BOND = 7.1915 ANGLE = 12.8351 DIHED = 28.4836
- 1-4 NB = 5.2707 1-4 EEL = 181.6697 VDWAALS = -1.3698
- EELEC = -313.4227 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.167236 1.190271 0.431626
- | RE_POSITION Moving by -2.125666 0.588416 -2.696890
- | RE_POSITION Moving by -2.556126 0.512546 -4.313599
- | RE_POSITION Moving by -1.408261 0.927531 -0.735643
- | RE_POSITION Moving by 0.298744 1.004625 -2.548161
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 394.57 PRESS = 0.0
- Etot = -44.5919 EKtot = 33.3234 EPtot = -77.9153
- BOND = 8.8894 ANGLE = 13.3395 DIHED = 27.6173
- 1-4 NB = 6.8726 1-4 EEL = 178.7758 VDWAALS = -1.3791
- EELEC = -312.0307 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.015092 -0.481591 -1.710012
- | RE_POSITION Moving by -1.286123 1.325995 -0.972316
- | RE_POSITION Moving by -0.823341 1.121165 -3.882914
- | RE_POSITION Moving by -1.126735 0.155250 -0.889677
- | RE_POSITION Moving by 1.855919 0.416828 0.208348
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 386.21 PRESS = 0.0
- Etot = -50.3846 EKtot = 32.6175 EPtot = -83.0022
- BOND = 4.1157 ANGLE = 10.1004 DIHED = 32.8801
- 1-4 NB = 6.0657 1-4 EEL = 179.0950 VDWAALS = 2.8179
- EELEC = -318.0770 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.910502 0.212924 0.242366
- | RE_POSITION Moving by 0.152423 2.456306 1.954312
- | RE_POSITION Moving by -1.583389 -0.806398 -0.556206
- | RE_POSITION Moving by 0.549276 -0.400610 -2.123794
- | RE_POSITION Moving by 0.925013 1.326351 -1.616538
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 271.66 PRESS = 0.0
- Etot = -55.7042 EKtot = 22.9432 EPtot = -78.6473
- BOND = 4.8445 ANGLE = 15.9624 DIHED = 30.8008
- 1-4 NB = 6.9911 1-4 EEL = 180.8711 VDWAALS = 7.7055
- EELEC = -325.8227 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.429510 0.873559 0.610438
- | RE_POSITION Moving by -0.865585 -1.285769 -0.184803
- | RE_POSITION Moving by 0.528403 -0.208587 0.283678
- | RE_POSITION Moving by 2.702485 -1.534675 -0.739455
- | RE_POSITION Moving by 2.569591 -1.530463 -0.034760
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 376.82 PRESS = 0.0
- Etot = -32.8235 EKtot = 31.8245 EPtot = -64.6481
- BOND = 8.1077 ANGLE = 28.1706 DIHED = 30.4659
- 1-4 NB = 6.1189 1-4 EEL = 178.7844 VDWAALS = 1.8402
- EELEC = -318.1357 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.068307 -0.151300 4.668788
- | RE_POSITION Moving by -1.960403 -2.440491 -1.692342
- | RE_POSITION Moving by -2.932389 -0.848697 -0.754762
- | RE_POSITION Moving by 1.813974 -3.173300 -1.563305
- | RE_POSITION Moving by 0.645895 0.772953 -0.053624
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 353.22 PRESS = 0.0
- Etot = -48.8340 EKtot = 29.8310 EPtot = -78.6650
- BOND = 6.5332 ANGLE = 12.3840 DIHED = 30.8631
- 1-4 NB = 5.9273 1-4 EEL = 177.4139 VDWAALS = -2.1307
- EELEC = -309.6558 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.866921 -1.687751 -2.014004
- | RE_POSITION Moving by -1.555825 -2.639009 -1.994279
- | RE_POSITION Moving by -5.427079 -1.311233 2.004895
- | RE_POSITION Moving by -2.255157 1.143871 -0.333605
- | RE_POSITION Moving by 0.714571 0.194939 -0.529908
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 400.10 PRESS = 0.0
- Etot = -38.0649 EKtot = 33.7909 EPtot = -71.8558
- BOND = 5.0393 ANGLE = 23.2627 DIHED = 33.4023
- 1-4 NB = 5.4960 1-4 EEL = 177.2059 VDWAALS = -1.4834
- EELEC = -314.7786 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.052147 0.953998 0.062829
- | RE_POSITION Moving by 0.694034 2.164836 0.839045
- | RE_POSITION Moving by 3.173416 1.733446 -0.229405
- | RE_POSITION Moving by 0.509201 -2.334666 1.484499
- | RE_POSITION Moving by 0.213837 -3.274715 0.767231
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 303.74 PRESS = 0.0
- Etot = -52.5727 EKtot = 25.6525 EPtot = -78.2251
- BOND = 5.7424 ANGLE = 18.6324 DIHED = 27.1464
- 1-4 NB = 5.5494 1-4 EEL = 181.2433 VDWAALS = 1.0653
- EELEC = -317.6042 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.901553 -0.105807 1.480747
- | RE_POSITION Moving by -0.484240 1.405207 3.703900
- | RE_POSITION Moving by -1.677677 1.064717 4.206372
- | RE_POSITION Moving by -2.012366 -0.688383 0.179371
- | RE_POSITION Moving by 0.456813 -0.265502 -1.759355
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 295.05 PRESS = 0.0
- Etot = -47.6319 EKtot = 24.9183 EPtot = -72.5502
- BOND = 6.3178 ANGLE = 25.9697 DIHED = 29.7497
- 1-4 NB = 6.0372 1-4 EEL = 176.5496 VDWAALS = 3.0178
- EELEC = -320.1920 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.905237 -0.961257 1.276519
- | RE_POSITION Moving by 3.295758 0.564722 -0.071166
- | RE_POSITION Moving by 0.408584 1.273251 0.252865
- | RE_POSITION Moving by -0.991509 -1.164107 -0.622345
- | RE_POSITION Moving by 0.832755 1.128694 -0.234172
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 327.23 PRESS = 0.0
- Etot = -45.0999 EKtot = 27.6366 EPtot = -72.7364
- BOND = 3.4951 ANGLE = 23.3615 DIHED = 35.6449
- 1-4 NB = 3.9722 1-4 EEL = 173.4970 VDWAALS = 2.5825
- EELEC = -315.2896 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.379174 2.042297 -0.166254
- | RE_POSITION Moving by 1.497615 0.157133 0.925390
- | RE_POSITION Moving by 1.691682 1.438928 -1.540724
- | RE_POSITION Moving by -0.957015 0.196849 -2.636567
- | RE_POSITION Moving by -1.233411 0.302196 0.282518
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 257.02 PRESS = 0.0
- Etot = -49.6567 EKtot = 21.7067 EPtot = -71.3635
- BOND = 5.8033 ANGLE = 23.1291 DIHED = 32.4206
- 1-4 NB = 7.8622 1-4 EEL = 186.1943 VDWAALS = 0.6587
- EELEC = -327.4316 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.728655 -1.070224 -0.603594
- | RE_POSITION Moving by 0.871468 -1.741581 2.376097
- | RE_POSITION Moving by -1.603401 1.240506 -0.505692
- | RE_POSITION Moving by -0.979842 1.022294 -1.107360
- | RE_POSITION Moving by 0.219666 0.504528 0.177926
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 357.57 PRESS = 0.0
- Etot = -47.5932 EKtot = 30.1985 EPtot = -77.7917
- BOND = 6.0418 ANGLE = 16.3979 DIHED = 30.0967
- 1-4 NB = 5.8769 1-4 EEL = 182.2973 VDWAALS = 1.2009
- EELEC = -319.7033 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.487245 0.455128 -1.107068
- | RE_POSITION Moving by 0.279710 -0.389316 -1.410181
- | RE_POSITION Moving by -0.486360 -3.063776 -1.309829
- | RE_POSITION Moving by -0.491567 -0.270615 0.336731
- | RE_POSITION Moving by -0.265295 -0.500595 -1.658318
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 357.84 PRESS = 0.0
- Etot = -49.9190 EKtot = 30.2220 EPtot = -80.1411
- BOND = 4.7575 ANGLE = 15.5461 DIHED = 34.3249
- 1-4 NB = 3.4826 1-4 EEL = 172.2865 VDWAALS = 3.4132
- EELEC = -313.9519 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.482034 -0.259266 2.735506
- | RE_POSITION Moving by -0.525996 -0.623162 -0.072397
- | RE_POSITION Moving by 1.247961 -1.634094 2.236611
- | RE_POSITION Moving by -1.759703 -1.575090 -0.660128
- | RE_POSITION Moving by -0.714346 -1.068490 -2.372023
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 296.45 PRESS = 0.0
- Etot = -50.7607 EKtot = 25.0372 EPtot = -75.7979
- BOND = 7.1318 ANGLE = 13.0680 DIHED = 33.1062
- 1-4 NB = 6.8182 1-4 EEL = 182.3287 VDWAALS = 6.7783
- EELEC = -325.0290 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.473729 2.071572 2.015754
- | RE_POSITION Moving by 1.431906 1.178169 3.887704
- | RE_POSITION Moving by 0.150553 -1.386478 -0.964239
- | RE_POSITION Moving by -1.170794 2.241528 -0.474483
- | RE_POSITION Moving by -0.497232 -0.293385 -0.892161
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 251.00 PRESS = 0.0
- Etot = -48.8631 EKtot = 21.1985 EPtot = -70.0616
- BOND = 3.9645 ANGLE = 25.1114 DIHED = 32.6717
- 1-4 NB = 7.9773 1-4 EEL = 181.6646 VDWAALS = 1.0929
- EELEC = -322.5440 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.070890 -1.655579 -1.212807
- | RE_POSITION Moving by -0.213069 0.074176 -1.481719
- | RE_POSITION Moving by -1.833126 -0.867921 -5.425908
- | RE_POSITION Moving by 0.047870 -1.215555 -0.812162
- | RE_POSITION Moving by -2.674164 1.119540 0.424003
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 304.95 PRESS = 0.0
- Etot = -43.0874 EKtot = 25.7545 EPtot = -68.8418
- BOND = 16.6656 ANGLE = 18.1790 DIHED = 29.5044
- 1-4 NB = 3.1383 1-4 EEL = 175.3420 VDWAALS = 5.9536
- EELEC = -317.6247 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.604312 -1.096650 -0.543637
- | RE_POSITION Moving by 2.074356 3.538268 1.159080
- | RE_POSITION Moving by 0.624256 1.356221 0.590135
- | RE_POSITION Moving by -1.016309 -0.733067 1.231189
- | RE_POSITION Moving by 1.262147 0.952933 -0.011516
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 294.07 PRESS = 0.0
- Etot = -49.8402 EKtot = 24.8357 EPtot = -74.6759
- BOND = 5.2266 ANGLE = 21.3840 DIHED = 29.9111
- 1-4 NB = 6.8505 1-4 EEL = 176.2701 VDWAALS = 2.6643
- EELEC = -316.9825 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.118818 -0.458754 -1.480344
- | RE_POSITION Moving by -0.196956 -1.878580 -0.485074
- | RE_POSITION Moving by 1.595017 -1.560682 -0.963313
- | RE_POSITION Moving by -0.046231 -0.138299 -1.591920
- | RE_POSITION Moving by -0.234533 1.138814 1.402645
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 246.08 PRESS = 0.0
- Etot = -53.7614 EKtot = 20.7829 EPtot = -74.5443
- BOND = 5.4448 ANGLE = 19.8762 DIHED = 29.5876
- 1-4 NB = 6.3253 1-4 EEL = 177.4052 VDWAALS = 2.5510
- EELEC = -315.7342 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.596196 -2.353938 1.875799
- | RE_POSITION Moving by 0.638052 0.795334 -0.269017
- | RE_POSITION Moving by 0.659841 0.641280 1.474843
- | RE_POSITION Moving by 0.433260 -0.534439 0.395410
- | RE_POSITION Moving by 2.166854 0.648164 0.292806
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 260.17 PRESS = 0.0
- Etot = -48.6452 EKtot = 21.9725 EPtot = -70.6177
- BOND = 5.5202 ANGLE = 20.6001 DIHED = 25.7205
- 1-4 NB = 6.0583 1-4 EEL = 174.6559 VDWAALS = -0.3172
- EELEC = -302.8556 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.034409 1.722284 -2.306965
- | RE_POSITION Moving by -0.269548 1.166834 0.142145
- | RE_POSITION Moving by 1.173746 0.039238 -2.510411
- | RE_POSITION Moving by -1.359068 -0.833196 -0.965273
- | RE_POSITION Moving by 0.089229 0.361244 0.118550
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 339.14 PRESS = 0.0
- Etot = -43.8040 EKtot = 28.6419 EPtot = -72.4460
- BOND = 5.6927 ANGLE = 16.9295 DIHED = 35.0964
- 1-4 NB = 6.0708 1-4 EEL = 170.5232 VDWAALS = 3.6753
- EELEC = -310.4341 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.868852 1.393620 -1.431792
- | RE_POSITION Moving by -1.113203 0.241379 0.453131
- | RE_POSITION Moving by -0.985934 0.989131 -2.017303
- | RE_POSITION Moving by -0.898882 0.115475 -2.515497
- | RE_POSITION Moving by -0.219964 0.095851 -1.024636
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 344.45 PRESS = 0.0
- Etot = -53.7758 EKtot = 29.0906 EPtot = -82.8664
- BOND = 7.1692 ANGLE = 13.7613 DIHED = 30.3915
- 1-4 NB = 4.4902 1-4 EEL = 176.2658 VDWAALS = 3.5795
- EELEC = -318.5239 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.246344 -1.025572 -2.679614
- | RE_POSITION Moving by 0.901088 0.203337 -1.110620
- | RE_POSITION Moving by 1.703136 -2.051976 0.406348
- | RE_POSITION Moving by 4.126903 0.192425 -1.590158
- | RE_POSITION Moving by -0.190204 3.351133 1.080290
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 346.66 PRESS = 0.0
- Etot = -47.2618 EKtot = 29.2772 EPtot = -76.5390
- BOND = 7.4251 ANGLE = 16.2320 DIHED = 29.2070
- 1-4 NB = 4.2246 1-4 EEL = 178.2045 VDWAALS = 1.0911
- EELEC = -312.9234 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.271778 2.123044 -0.554556
- | RE_POSITION Moving by 0.212234 1.519109 -0.081151
- | RE_POSITION Moving by 1.990559 1.332202 0.493984
- | RE_POSITION Moving by 0.211776 0.891609 0.868378
- | RE_POSITION Moving by -0.347310 -1.581092 1.863926
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 272.62 PRESS = 0.0
- Etot = -57.6531 EKtot = 23.0243 EPtot = -80.6774
- BOND = 3.8897 ANGLE = 16.3638 DIHED = 30.5452
- 1-4 NB = 5.3745 1-4 EEL = 170.7901 VDWAALS = 3.1408
- EELEC = -310.7813 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.827814 -0.474230 -0.566936
- | RE_POSITION Moving by -1.277118 -1.112390 -1.680869
- | RE_POSITION Moving by 1.259422 -3.446198 -3.033626
- | RE_POSITION Moving by -0.861382 -0.575913 1.626544
- | RE_POSITION Moving by 0.550760 -2.473702 -2.642673
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 388.46 PRESS = 0.0
- Etot = -46.7646 EKtot = 32.8080 EPtot = -79.5726
- BOND = 1.7906 ANGLE = 17.2173 DIHED = 32.3901
- 1-4 NB = 7.1598 1-4 EEL = 179.8352 VDWAALS = -0.7810
- EELEC = -317.1845 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.289633 -3.094111 -1.313920
- | RE_POSITION Moving by -2.513680 1.452847 -0.387763
- | RE_POSITION Moving by 2.734476 2.004301 -2.392784
- | RE_POSITION Moving by 3.435696 0.923593 -0.845870
- | RE_POSITION Moving by 0.034944 -1.472722 0.556347
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 312.17 PRESS = 0.0
- Etot = -46.0058 EKtot = 26.3643 EPtot = -72.3701
- BOND = 6.2297 ANGLE = 17.8942 DIHED = 29.5772
- 1-4 NB = 3.9226 1-4 EEL = 174.1358 VDWAALS = 11.1350
- EELEC = -315.2646 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.455977 1.553863 1.774631
- | RE_POSITION Moving by -1.939439 2.825942 -0.406490
- | RE_POSITION Moving by 0.965980 -0.536163 -1.069420
- | RE_POSITION Moving by -0.549722 1.052755 -1.723974
- | RE_POSITION Moving by -0.572004 1.915024 0.289800
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 282.65 PRESS = 0.0
- Etot = -51.0534 EKtot = 23.8712 EPtot = -74.9246
- BOND = 8.5209 ANGLE = 15.5946 DIHED = 31.2439
- 1-4 NB = 6.2997 1-4 EEL = 184.5670 VDWAALS = 0.1982
- EELEC = -321.3490 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.527227 0.305701 4.293873
- | RE_POSITION Moving by 0.503672 0.486622 3.140959
- | RE_POSITION Moving by 0.687229 -0.673569 2.806876
- | RE_POSITION Moving by -1.176638 2.298162 -1.077138
- | RE_POSITION Moving by 1.450874 0.723082 -1.019517
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 339.50 PRESS = 0.0
- Etot = -48.1311 EKtot = 28.6727 EPtot = -76.8038
- BOND = 5.1663 ANGLE = 17.5219 DIHED = 31.6120
- 1-4 NB = 3.9398 1-4 EEL = 175.2040 VDWAALS = 1.3479
- EELEC = -311.5958 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.824530 0.601674 -1.843330
- | RE_POSITION Moving by 1.492064 -0.518298 2.644234
- | RE_POSITION Moving by -2.066675 3.371555 1.829082
- | RE_POSITION Moving by -0.060423 -0.113371 -2.084113
- | RE_POSITION Moving by -2.366447 -1.503482 -0.123342
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 359.03 PRESS = 0.0
- Etot = -44.3463 EKtot = 30.3219 EPtot = -74.6682
- BOND = 8.3639 ANGLE = 17.9408 DIHED = 28.9619
- 1-4 NB = 4.7183 1-4 EEL = 175.4002 VDWAALS = 2.8730
- EELEC = -312.9262 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.779402 -2.560084 -0.341376
- | RE_POSITION Moving by -0.618154 1.192659 -0.574057
- | RE_POSITION Moving by -2.175334 -1.005115 0.778661
- | RE_POSITION Moving by 0.203718 0.297674 -0.031119
- | RE_POSITION Moving by 1.186568 -0.490491 1.094597
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 260.87 PRESS = 0.0
- Etot = -55.4207 EKtot = 22.0322 EPtot = -77.4529
- BOND = 5.0217 ANGLE = 14.7420 DIHED = 27.4127
- 1-4 NB = 9.9356 1-4 EEL = 183.3606 VDWAALS = 0.1905
- EELEC = -318.1161 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.716705 1.130597 2.806554
- | RE_POSITION Moving by 1.352096 -0.604549 3.769322
- | RE_POSITION Moving by 1.560095 0.271734 3.926182
- | RE_POSITION Moving by -0.859788 -1.958771 0.021115
- | RE_POSITION Moving by -1.255530 -1.051562 -0.126780
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 235.01 PRESS = 0.0
- Etot = -57.7783 EKtot = 19.8483 EPtot = -77.6266
- BOND = 7.7386 ANGLE = 14.0173 DIHED = 29.1143
- 1-4 NB = 5.7041 1-4 EEL = 179.6524 VDWAALS = -2.9343
- EELEC = -310.9189 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.436273 1.599429 -0.987468
- | RE_POSITION Moving by 1.551870 0.903204 -0.756605
- | RE_POSITION Moving by 2.877342 0.711041 2.659103
- | RE_POSITION Moving by -0.027444 1.373580 2.200388
- | RE_POSITION Moving by 0.079576 -0.504283 1.051026
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 291.24 PRESS = 0.0
- Etot = -49.0721 EKtot = 24.5970 EPtot = -73.6690
- BOND = 6.0534 ANGLE = 17.2506 DIHED = 30.0678
- 1-4 NB = 5.8051 1-4 EEL = 178.7576 VDWAALS = 5.9307
- EELEC = -317.5342 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.460601 -0.625291 -1.100784
- | RE_POSITION Moving by 0.916462 -3.080330 0.049234
- | RE_POSITION Moving by -1.929623 -1.681602 -0.274363
- | RE_POSITION Moving by 0.774720 0.528883 -1.660442
- | RE_POSITION Moving by -1.153280 0.371311 -0.810550
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 280.23 PRESS = 0.0
- Etot = -59.4788 EKtot = 23.6671 EPtot = -83.1459
- BOND = 5.4448 ANGLE = 15.0102 DIHED = 27.4099
- 1-4 NB = 4.6916 1-4 EEL = 171.3578 VDWAALS = 2.5518
- EELEC = -309.6121 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.942188 0.049654 -0.021358
- | RE_POSITION Moving by -1.977736 2.241346 0.428749
- | RE_POSITION Moving by -2.086537 -1.152926 0.156508
- | RE_POSITION Moving by -0.705679 1.140305 -0.551549
- | RE_POSITION Moving by 0.723866 1.734530 -2.060500
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 304.05 PRESS = 0.0
- Etot = -55.4320 EKtot = 25.6784 EPtot = -81.1104
- BOND = 3.1796 ANGLE = 15.5211 DIHED = 29.1595
- 1-4 NB = 5.5530 1-4 EEL = 178.3401 VDWAALS = 1.9748
- EELEC = -314.8384 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.544614 0.193943 -1.171585
- | RE_POSITION Moving by -3.553178 -0.298260 1.035806
- | RE_POSITION Moving by 0.596011 0.976626 0.331871
- | RE_POSITION Moving by -0.637787 0.999375 2.221375
- | RE_POSITION Moving by -0.626083 0.076145 1.480676
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 368.95 PRESS = 0.0
- Etot = -49.4336 EKtot = 31.1603 EPtot = -80.5938
- BOND = 4.9026 ANGLE = 15.7302 DIHED = 33.2818
- 1-4 NB = 6.8874 1-4 EEL = 180.5090 VDWAALS = 0.4277
- EELEC = -322.3325 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.528375 1.648478 0.742686
- | RE_POSITION Moving by 0.414022 1.075030 1.408317
- | RE_POSITION Moving by -1.386866 2.260265 -1.125096
- | RE_POSITION Moving by 0.678034 -1.046684 -1.946283
- | RE_POSITION Moving by 0.056476 -3.779660 -2.641237
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 283.47 PRESS = 0.0
- Etot = -51.8719 EKtot = 23.9402 EPtot = -75.8121
- BOND = 8.0877 ANGLE = 16.6997 DIHED = 29.9524
- 1-4 NB = 3.8603 1-4 EEL = 178.3239 VDWAALS = -0.4343
- EELEC = -312.3018 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.176625 -1.095417 -0.796641
- | RE_POSITION Moving by -0.258465 -1.086320 0.798097
- | RE_POSITION Moving by -0.446549 1.743103 0.255620
- | RE_POSITION Moving by -0.699482 0.753861 2.680918
- | RE_POSITION Moving by -0.538713 0.273852 0.877782
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 347.53 PRESS = 0.0
- Etot = -56.0733 EKtot = 29.3507 EPtot = -85.4240
- BOND = 2.9395 ANGLE = 12.0379 DIHED = 29.6885
- 1-4 NB = 5.2313 1-4 EEL = 180.4828 VDWAALS = 2.2603
- EELEC = -318.0643 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.516434 1.123052 1.914238
- | RE_POSITION Moving by -0.643709 -0.526619 0.960451
- | RE_POSITION Moving by -1.517100 -0.253696 0.802962
- | RE_POSITION Moving by 0.420441 -0.654754 -1.381740
- | RE_POSITION Moving by 2.902475 -2.977989 -1.720123
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 356.64 PRESS = 0.0
- Etot = -49.1519 EKtot = 30.1204 EPtot = -79.2723
- BOND = 4.0940 ANGLE = 18.6158 DIHED = 30.6404
- 1-4 NB = 4.8977 1-4 EEL = 177.1645 VDWAALS = 3.4941
- EELEC = -318.1788 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.291531 -0.298240 1.543044
- | RE_POSITION Moving by 0.268883 0.642162 -2.213344
- | RE_POSITION Moving by 1.926605 1.844258 2.245604
- | RE_POSITION Moving by 1.835038 1.525295 1.456211
- | RE_POSITION Moving by 0.847658 0.840321 -0.040249
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 356.45 PRESS = 0.0
- Etot = -48.4866 EKtot = 30.1039 EPtot = -78.5905
- BOND = 6.8618 ANGLE = 14.5155 DIHED = 30.3515
- 1-4 NB = 3.5993 1-4 EEL = 177.1281 VDWAALS = 3.9521
- EELEC = -314.9988 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.049484 -0.197439 -1.022208
- | RE_POSITION Moving by 2.548441 0.691864 0.109246
- | RE_POSITION Moving by 5.188660 -2.121847 3.744440
- | RE_POSITION Moving by 1.280997 0.788920 2.837206
- | RE_POSITION Moving by -0.888772 0.647332 -1.145228
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 291.74 PRESS = 0.0
- Etot = -53.9565 EKtot = 24.6395 EPtot = -78.5960
- BOND = 6.1874 ANGLE = 16.6811 DIHED = 32.0608
- 1-4 NB = 4.9001 1-4 EEL = 176.5036 VDWAALS = -0.2735
- EELEC = -314.6556 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.515966 -0.844762 1.379847
- | RE_POSITION Moving by 2.466488 1.122800 1.288558
- | RE_POSITION Moving by -0.885172 2.582867 1.307668
- | RE_POSITION Moving by -3.050859 -1.066090 -0.199847
- | RE_POSITION Moving by -1.663723 0.461298 -0.894052
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 334.18 PRESS = 0.0
- Etot = -46.2166 EKtot = 28.2238 EPtot = -74.4404
- BOND = 8.6486 ANGLE = 14.2964 DIHED = 29.1352
- 1-4 NB = 7.2396 1-4 EEL = 177.2607 VDWAALS = 0.4560
- EELEC = -311.4771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.049747 -0.157492 0.258395
- | RE_POSITION Moving by -1.098841 0.729344 0.857644
- | RE_POSITION Moving by 1.038866 -0.065411 3.758249
- | RE_POSITION Moving by 0.221177 -1.721027 1.352890
- | RE_POSITION Moving by 2.030271 -0.564287 -0.581420
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 361.98 PRESS = 0.0
- Etot = -46.7937 EKtot = 30.5710 EPtot = -77.3647
- BOND = 9.9373 ANGLE = 11.7794 DIHED = 27.5355
- 1-4 NB = 6.9414 1-4 EEL = 182.7441 VDWAALS = 4.9871
- EELEC = -321.2893 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.187783 1.664499 -1.077742
- | RE_POSITION Moving by 0.149533 0.567908 0.212240
- | RE_POSITION Moving by -1.086831 -1.696014 1.211163
- | RE_POSITION Moving by -0.300081 -2.783418 -0.994732
- | RE_POSITION Moving by -4.827907 -0.044203 1.252734
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 377.88 PRESS = 0.0
- Etot = -35.7908 EKtot = 31.9139 EPtot = -67.7046
- BOND = 7.4597 ANGLE = 20.1175 DIHED = 31.5430
- 1-4 NB = 3.1875 1-4 EEL = 170.4192 VDWAALS = -3.6347
- EELEC = -296.7968 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.059424 0.654604 1.097881
- | RE_POSITION Moving by -0.709260 0.047677 1.190566
- | RE_POSITION Moving by 0.073401 -2.962345 -0.504848
- | RE_POSITION Moving by -0.025923 0.571122 1.667156
- | RE_POSITION Moving by -0.507674 2.787170 0.060567
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 313.80 PRESS = 0.0
- Etot = -51.6597 EKtot = 26.5024 EPtot = -78.1621
- BOND = 6.3991 ANGLE = 13.4320 DIHED = 31.1574
- 1-4 NB = 3.9179 1-4 EEL = 170.7333 VDWAALS = 2.4896
- EELEC = -306.2913 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.733301 1.184447 0.050571
- | RE_POSITION Moving by -1.768723 -1.411965 -0.539825
- | RE_POSITION Moving by 1.458115 0.910510 1.362458
- | RE_POSITION Moving by -1.257565 1.223567 -0.052589
- | RE_POSITION Moving by -3.524274 -3.190617 0.736313
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 310.72 PRESS = 0.0
- Etot = -49.8243 EKtot = 26.2424 EPtot = -76.0668
- BOND = 6.9737 ANGLE = 13.2566 DIHED = 33.0515
- 1-4 NB = 4.3976 1-4 EEL = 178.9526 VDWAALS = 2.1214
- EELEC = -314.8201 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.803405 -2.879393 -1.132582
- | RE_POSITION Moving by -0.321094 -1.627419 2.570625
- | RE_POSITION Moving by 3.907959 -1.197156 3.004895
- | RE_POSITION Moving by 0.592961 -1.842549 2.524287
- | RE_POSITION Moving by -0.941307 0.185892 0.426752
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 269.42 PRESS = 0.0
- Etot = -55.9686 EKtot = 22.7541 EPtot = -78.7227
- BOND = 6.9533 ANGLE = 15.4697 DIHED = 30.3243
- 1-4 NB = 6.8474 1-4 EEL = 176.7142 VDWAALS = 1.3616
- EELEC = -316.3932 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.584564 -0.858519 -0.610498
- | RE_POSITION Moving by 1.434425 0.702203 -3.123854
- | RE_POSITION Moving by 0.071584 0.340610 -0.268343
- | RE_POSITION Moving by 1.481498 -1.507429 1.698617
- | RE_POSITION Moving by -1.999036 -1.720864 0.312117
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 377.66 PRESS = 0.0
- Etot = -47.2929 EKtot = 31.8952 EPtot = -79.1881
- BOND = 3.0878 ANGLE = 16.4369 DIHED = 32.6679
- 1-4 NB = 5.9652 1-4 EEL = 176.9141 VDWAALS = -1.4651
- EELEC = -312.7950 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.371602 1.927822 -1.703363
- | RE_POSITION Moving by -0.968537 -1.605477 -0.309136
- | RE_POSITION Moving by -0.164011 0.817967 -0.097453
- | RE_POSITION Moving by 2.275024 -3.094417 1.286417
- | RE_POSITION Moving by 0.036355 0.298739 2.198366
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 314.51 PRESS = 0.0
- Etot = -53.3723 EKtot = 26.5620 EPtot = -79.9343
- BOND = 6.3634 ANGLE = 15.9260 DIHED = 28.2793
- 1-4 NB = 5.2143 1-4 EEL = 174.0685 VDWAALS = 1.7133
- EELEC = -311.4992 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.320744 -1.438889 0.853767
- | RE_POSITION Moving by -0.998462 1.224877 -2.769938
- | RE_POSITION Moving by 3.214819 -0.403709 -1.637676
- | RE_POSITION Moving by -0.631634 -0.197878 -1.669401
- | RE_POSITION Moving by 0.379197 -2.116673 0.264971
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 380.61 PRESS = 0.0
- Etot = -37.6034 EKtot = 32.1448 EPtot = -69.7482
- BOND = 8.0789 ANGLE = 29.3218 DIHED = 28.9965
- 1-4 NB = 3.9982 1-4 EEL = 179.0220 VDWAALS = 4.4152
- EELEC = -323.5807 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.669891 0.324193 -1.351452
- | RE_POSITION Moving by 0.486553 0.438257 -1.652809
- | RE_POSITION Moving by -2.499002 -0.778687 -1.480023
- | RE_POSITION Moving by 0.228449 0.694620 -2.192950
- | RE_POSITION Moving by -0.036938 -0.348083 -2.656458
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 370.18 PRESS = 0.0
- Etot = -52.7652 EKtot = 31.2637 EPtot = -84.0289
- BOND = 3.6530 ANGLE = 12.4305 DIHED = 30.5519
- 1-4 NB = 7.1527 1-4 EEL = 170.5575 VDWAALS = 3.9621
- EELEC = -312.3367 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.432253 0.619481 -0.388455
- | RE_POSITION Moving by -1.961228 1.635436 -0.111343
- | RE_POSITION Moving by -0.156338 0.486302 -0.704141
- | RE_POSITION Moving by 1.449563 1.555099 0.302306
- | RE_POSITION Moving by 2.922169 1.513854 -0.716724
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 301.04 PRESS = 0.0
- Etot = -55.5639 EKtot = 25.4247 EPtot = -80.9886
- BOND = 5.3832 ANGLE = 15.1962 DIHED = 31.8560
- 1-4 NB = 7.3155 1-4 EEL = 177.9413 VDWAALS = 0.6360
- EELEC = -319.3169 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.747554 0.723093 -1.148129
- | RE_POSITION Moving by -1.694642 0.357409 -0.948493
- | RE_POSITION Moving by 0.934112 0.196959 -2.568231
- | RE_POSITION Moving by 0.487689 -0.820142 1.610653
- | RE_POSITION Moving by -2.850549 -2.862121 3.688505
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 255.60 PRESS = 0.0
- Etot = -53.0210 EKtot = 21.5865 EPtot = -74.6074
- BOND = 5.7248 ANGLE = 18.2564 DIHED = 32.4755
- 1-4 NB = 5.1135 1-4 EEL = 176.4676 VDWAALS = 1.3097
- EELEC = -313.9550 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.045260 -0.937524 1.499334
- | RE_POSITION Moving by -0.385074 -1.256492 -2.158769
- | RE_POSITION Moving by 0.501139 -3.135291 -0.181737
- | RE_POSITION Moving by 0.348101 -2.054027 0.286860
- | RE_POSITION Moving by 1.017078 0.667520 -0.452725
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 341.79 PRESS = 0.0
- Etot = -49.7328 EKtot = 28.8657 EPtot = -78.5985
- BOND = 2.9311 ANGLE = 19.4321 DIHED = 29.6447
- 1-4 NB = 6.4263 1-4 EEL = 177.2393 VDWAALS = 0.2925
- EELEC = -314.5644 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.241168 0.752488 -1.107885
- | RE_POSITION Moving by -3.113583 1.348157 0.213171
- | RE_POSITION Moving by -0.564438 -0.523842 -0.287428
- | RE_POSITION Moving by -0.282461 -0.017338 -3.480544
- | RE_POSITION Moving by -0.871297 1.639203 -1.594407
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 308.10 PRESS = 0.0
- Etot = -53.6734 EKtot = 26.0209 EPtot = -79.6943
- BOND = 4.9312 ANGLE = 15.6835 DIHED = 32.4826
- 1-4 NB = 4.9173 1-4 EEL = 176.5591 VDWAALS = 0.8554
- EELEC = -315.1235 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.620288 0.632302 -0.223479
- | RE_POSITION Moving by 1.577072 1.460462 2.160420
- | RE_POSITION Moving by 0.511732 1.354772 -0.502321
- | RE_POSITION Moving by 1.217081 -0.104618 -2.229914
- | RE_POSITION Moving by -0.299464 1.910476 -2.365149
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 302.68 PRESS = 0.0
- Etot = -60.9590 EKtot = 25.5631 EPtot = -86.5221
- BOND = 2.6411 ANGLE = 9.6895 DIHED = 30.5128
- 1-4 NB = 4.5784 1-4 EEL = 171.9561 VDWAALS = 0.7546
- EELEC = -306.6545 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.573557 -2.177161 0.794355
- | RE_POSITION Moving by 2.050661 -2.779033 1.267365
- | RE_POSITION Moving by 3.690808 -1.970253 0.820124
- | RE_POSITION Moving by -0.996132 0.884165 -0.257318
- | RE_POSITION Moving by 1.430207 0.469642 0.042599
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 225.67 PRESS = 0.0
- Etot = -58.5767 EKtot = 19.0594 EPtot = -77.6361
- BOND = 7.3043 ANGLE = 17.3533 DIHED = 28.6445
- 1-4 NB = 5.4973 1-4 EEL = 178.8574 VDWAALS = 4.3634
- EELEC = -319.6563 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.778066 0.863377 0.093353
- | RE_POSITION Moving by -1.458197 2.206231 -1.193916
- | RE_POSITION Moving by -0.210815 4.273987 1.482917
- | RE_POSITION Moving by 4.701191 -0.682641 -0.942530
- | RE_POSITION Moving by 3.133225 -0.606388 -1.204214
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 350.37 PRESS = 0.0
- Etot = -49.9789 EKtot = 29.5905 EPtot = -79.5693
- BOND = 4.6916 ANGLE = 15.3337 DIHED = 28.4129
- 1-4 NB = 6.9697 1-4 EEL = 181.8184 VDWAALS = -1.5775
- EELEC = -315.2181 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.746571 0.403939 1.938004
- | RE_POSITION Moving by -1.985329 1.110948 3.435253
- | RE_POSITION Moving by 0.215773 3.366521 2.125380
- | RE_POSITION Moving by -2.294260 0.384673 0.365032
- | RE_POSITION Moving by -2.899804 -1.974816 1.539573
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 331.84 PRESS = 0.0
- Etot = -49.5134 EKtot = 28.0258 EPtot = -77.5391
- BOND = 3.6225 ANGLE = 20.6012 DIHED = 28.2919
- 1-4 NB = 6.0619 1-4 EEL = 177.6930 VDWAALS = 1.1847
- EELEC = -314.9944 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.351092 0.290606 1.979501
- | RE_POSITION Moving by 0.709474 -1.503671 -0.737932
- | RE_POSITION Moving by 0.781400 -1.779071 0.217105
- | RE_POSITION Moving by 1.002129 0.047817 3.517196
- | RE_POSITION Moving by -2.722833 0.737127 0.772978
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 392.46 PRESS = 0.0
- Etot = -40.3030 EKtot = 33.1458 EPtot = -73.4488
- BOND = 8.3558 ANGLE = 20.8807 DIHED = 29.4596
- 1-4 NB = 7.0931 1-4 EEL = 176.4555 VDWAALS = 2.2798
- EELEC = -317.9732 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.573170 1.180533 -3.783287
- | RE_POSITION Moving by -0.910068 1.477690 -1.547647
- | RE_POSITION Moving by 0.787238 0.083349 -0.075031
- | RE_POSITION Moving by -3.945870 -0.814741 0.611947
- | RE_POSITION Moving by -0.931325 -1.974944 -1.438083
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 286.42 PRESS = 0.0
- Etot = -53.3881 EKtot = 24.1898 EPtot = -77.5779
- BOND = 7.3224 ANGLE = 13.9186 DIHED = 30.3851
- 1-4 NB = 5.4392 1-4 EEL = 173.3114 VDWAALS = 1.0627
- EELEC = -309.0172 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.266970 0.600564 0.192681
- | RE_POSITION Moving by -0.293028 -0.272221 -1.220789
- | RE_POSITION Moving by -0.279905 -1.074329 -2.313953
- | RE_POSITION Moving by -0.915507 -1.431903 -1.011977
- | RE_POSITION Moving by 0.037800 0.815745 1.133815
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 310.45 PRESS = 0.0
- Etot = -58.3243 EKtot = 26.2190 EPtot = -84.5433
- BOND = 3.9786 ANGLE = 10.7338 DIHED = 29.4333
- 1-4 NB = 4.1630 1-4 EEL = 177.5866 VDWAALS = 0.8884
- EELEC = -311.3270 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.154013 -1.017202 -2.143111
- | RE_POSITION Moving by -0.626595 0.332899 -0.733061
- | RE_POSITION Moving by 1.971428 3.242115 -2.256550
- | RE_POSITION Moving by -0.412533 0.239401 -0.614189
- | RE_POSITION Moving by -1.095417 -0.074804 -3.620651
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 311.60 PRESS = 0.0
- Etot = -53.5466 EKtot = 26.3168 EPtot = -79.8633
- BOND = 5.8967 ANGLE = 14.7379 DIHED = 31.2906
- 1-4 NB = 5.7725 1-4 EEL = 175.1533 VDWAALS = 2.0942
- EELEC = -314.8084 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.061945 -0.154435 -1.899457
- | RE_POSITION Moving by 0.520219 0.443482 0.264278
- | RE_POSITION Moving by 0.733595 -0.353165 0.089381
- | RE_POSITION Moving by -0.505633 -1.963979 -0.023603
- | RE_POSITION Moving by -0.717135 -0.019841 0.669879
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 339.04 PRESS = 0.0
- Etot = -49.1988 EKtot = 28.6337 EPtot = -77.8324
- BOND = 9.4384 ANGLE = 17.8172 DIHED = 31.0983
- 1-4 NB = 5.6156 1-4 EEL = 172.1816 VDWAALS = 1.9847
- EELEC = -315.9682 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.701181 0.285021 -0.581114
- | RE_POSITION Moving by 0.391992 1.180830 0.249396
- | RE_POSITION Moving by 1.864707 1.274818 3.295176
- | RE_POSITION Moving by 0.557149 1.194643 2.771796
- | RE_POSITION Moving by 2.785686 2.275469 -1.581436
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 296.49 PRESS = 0.0
- Etot = -51.4627 EKtot = 25.0400 EPtot = -76.5027
- BOND = 4.6417 ANGLE = 23.3683 DIHED = 31.3584
- 1-4 NB = 3.9558 1-4 EEL = 171.8434 VDWAALS = -0.5809
- EELEC = -311.0895 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.857583 2.309310 -0.423783
- | RE_POSITION Moving by -2.991002 -0.669405 -0.281597
- | RE_POSITION Moving by -3.756231 0.718865 1.479599
- | RE_POSITION Moving by -3.362226 -0.750982 1.957999
- | RE_POSITION Moving by -1.128794 -1.810766 -0.357627
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 265.60 PRESS = 0.0
- Etot = -50.8140 EKtot = 22.4317 EPtot = -73.2456
- BOND = 6.7418 ANGLE = 14.7109 DIHED = 28.3628
- 1-4 NB = 8.2187 1-4 EEL = 178.0465 VDWAALS = 7.8327
- EELEC = -317.1590 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.328925 1.971274 -1.102938
- | RE_POSITION Moving by -0.440486 0.510974 0.094250
- | RE_POSITION Moving by 0.142880 -1.814404 -2.491877
- | RE_POSITION Moving by -3.148105 -0.056652 2.317521
- | RE_POSITION Moving by -0.182147 -0.223192 -0.069774
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 364.84 PRESS = 0.0
- Etot = -50.7668 EKtot = 30.8131 EPtot = -81.5799
- BOND = 6.2949 ANGLE = 16.8668 DIHED = 29.6774
- 1-4 NB = 5.5155 1-4 EEL = 181.0230 VDWAALS = 0.5117
- EELEC = -321.4693 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.329781 -1.257743 -1.376964
- | RE_POSITION Moving by 1.887268 0.772168 0.712061
- | RE_POSITION Moving by -0.108881 1.213913 0.028105
- | RE_POSITION Moving by -2.264054 2.118901 0.002121
- | RE_POSITION Moving by 0.127743 2.583169 -0.929747
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 261.93 PRESS = 0.0
- Etot = -54.0653 EKtot = 22.1219 EPtot = -76.1872
- BOND = 3.8836 ANGLE = 21.2953 DIHED = 31.6569
- 1-4 NB = 5.9808 1-4 EEL = 181.5312 VDWAALS = -1.4142
- EELEC = -319.1208 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.127930 1.620048 -0.450468
- | RE_POSITION Moving by -0.409725 -3.525248 1.578954
- | RE_POSITION Moving by 1.119816 -0.305881 0.143592
- | RE_POSITION Moving by 3.878484 2.342507 -1.286304
- | RE_POSITION Moving by 0.574095 1.889298 -0.321826
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 363.82 PRESS = 0.0
- Etot = -45.9270 EKtot = 30.7263 EPtot = -76.6533
- BOND = 6.8454 ANGLE = 15.8092 DIHED = 32.5905
- 1-4 NB = 3.7087 1-4 EEL = 172.6754 VDWAALS = 4.8428
- EELEC = -313.1253 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.843031 0.911962 -2.003342
- | RE_POSITION Moving by -0.893414 -2.005095 -0.904922
- | RE_POSITION Moving by -2.298997 0.666113 -1.325772
- | RE_POSITION Moving by -0.827497 0.757181 -1.183274
- | RE_POSITION Moving by -0.598422 0.674499 -1.728509
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 311.82 PRESS = 0.0
- Etot = -48.3648 EKtot = 26.3347 EPtot = -74.6996
- BOND = 8.4504 ANGLE = 19.7810 DIHED = 28.9053
- 1-4 NB = 5.1985 1-4 EEL = 178.6582 VDWAALS = 1.0393
- EELEC = -316.7322 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.794734 -2.470372 -0.221022
- | RE_POSITION Moving by 0.136121 -2.022297 -3.623924
- | RE_POSITION Moving by 1.540090 0.013323 -0.255945
- | RE_POSITION Moving by 1.878621 0.668965 3.255588
- | RE_POSITION Moving by 0.083240 1.518721 2.274707
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 281.50 PRESS = 0.0
- Etot = -50.6243 EKtot = 23.7747 EPtot = -74.3989
- BOND = 7.8851 ANGLE = 15.3132 DIHED = 30.7351
- 1-4 NB = 5.5704 1-4 EEL = 176.2180 VDWAALS = 1.9722
- EELEC = -312.0930 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.470652 0.858501 2.066086
- | RE_POSITION Moving by 0.369778 1.895391 1.041420
- | RE_POSITION Moving by -2.638593 -3.993561 1.252057
- | RE_POSITION Moving by -0.206596 0.523256 -0.882531
- | RE_POSITION Moving by -1.144551 2.077641 0.424543
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 277.05 PRESS = 0.0
- Etot = -53.3454 EKtot = 23.3986 EPtot = -76.7441
- BOND = 5.6237 ANGLE = 18.8263 DIHED = 33.7808
- 1-4 NB = 6.1448 1-4 EEL = 176.0297 VDWAALS = 1.9918
- EELEC = -319.1412 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.277617 1.442683 -1.394427
- | RE_POSITION Moving by 3.335879 1.312934 -0.512555
- | RE_POSITION Moving by 1.275862 -0.460944 1.053443
- | RE_POSITION Moving by 1.798750 2.418124 -1.432135
- | RE_POSITION Moving by -1.767529 0.122027 0.324410
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 219.41 PRESS = 0.0
- Etot = -60.1819 EKtot = 18.5307 EPtot = -78.7125
- BOND = 5.4734 ANGLE = 12.5978 DIHED = 30.0825
- 1-4 NB = 6.6909 1-4 EEL = 181.3843 VDWAALS = -1.2006
- EELEC = -313.7408 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.456438 -3.116998 -0.547738
- | RE_POSITION Moving by -2.156121 -0.229668 0.562548
- | RE_POSITION Moving by -0.378122 -0.935733 -2.104081
- | RE_POSITION Moving by -1.550981 -0.225905 0.407287
- | RE_POSITION Moving by -1.592256 -2.046765 -0.140696
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 175.69 PRESS = 0.0
- Etot = -63.7042 EKtot = 14.8377 EPtot = -78.5419
- BOND = 4.6496 ANGLE = 17.7458 DIHED = 28.6165
- 1-4 NB = 5.3492 1-4 EEL = 183.8983 VDWAALS = 2.9507
- EELEC = -321.7520 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.465225 -2.329673 0.052743
- | RE_POSITION Moving by -1.173326 -2.530228 -1.711749
- | RE_POSITION Moving by -1.632421 0.790660 1.830968
- | RE_POSITION Moving by -0.457872 -0.232032 -0.121564
- | RE_POSITION Moving by 1.550762 0.226511 3.816022
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 259.77 PRESS = 0.0
- Etot = -50.8761 EKtot = 21.9390 EPtot = -72.8151
- BOND = 5.7663 ANGLE = 23.3702 DIHED = 28.9474
- 1-4 NB = 7.1299 1-4 EEL = 177.4821 VDWAALS = 2.5279
- EELEC = -318.0388 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.158534 0.953705 0.678009
- | RE_POSITION Moving by 0.623113 0.761931 0.978943
- | RE_POSITION Moving by 0.138739 -0.377197 -1.139899
- | RE_POSITION Moving by -0.738011 1.608735 -1.403726
- | RE_POSITION Moving by -1.236535 0.714659 0.537416
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 282.69 PRESS = 0.0
- Etot = -53.1056 EKtot = 23.8744 EPtot = -76.9800
- BOND = 5.4973 ANGLE = 15.5413 DIHED = 32.1122
- 1-4 NB = 4.0654 1-4 EEL = 175.0770 VDWAALS = 1.3353
- EELEC = -310.6087 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- A V E R A G E S O V E R 1000000 S T E P S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 302.86 PRESS = 0.0
- Etot = -48.7740 EKtot = 25.5785 EPtot = -74.3526
- BOND = 5.7611 ANGLE = 17.3529 DIHED = 31.6217
- 1-4 NB = 5.7134 1-4 EEL = 182.4332 VDWAALS = 1.4687
- EELEC = -318.7036 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) = 46.98 PRESS = 0.0
- Etot = 6.8691 EKtot = 3.9675 EPtot = 5.5341
- BOND = 2.0126 ANGLE = 3.4193 DIHED = 2.5803
- 1-4 NB = 1.2413 1-4 EEL = 6.4911 VDWAALS = 2.5258
- EELEC = 8.3247 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.79% of List )
- | Other 0.07 (99.21% of List )
- | List time 0.07 ( 0.14% of Nonbo)
- | Short_ene time 46.60 (98.67% of Direc)
- | Other 0.63 ( 1.33% of Direc)
- | Direct Ewald time 47.23 (94.38% of Ewald)
- | Force Adjust 0.08 ( 0.16% of Ewald)
- | Virial junk 0.09 ( 0.17% of Ewald)
- | Start synchronizatio 0.06 ( 0.11% of Ewald)
- | Other 2.59 ( 5.17% of Ewald)
- | Ewald time 50.04 (99.32% of Nonbo)
- | IPS excludes 0.04 ( 0.09% of Nonbo)
- | Other 0.23 ( 0.45% of Nonbo)
- | Nonbond force 50.38 (65.05% of Force)
- | Bond/Angle/Dihedral 26.68 (34.45% of Force)
- | Other 0.39 ( 0.50% of Force)
- | Force time 77.45 (80.16% of Runmd)
- | Shake time 1.37 ( 1.42% of Runmd)
- | Verlet update time 17.52 (18.13% of Runmd)
- | Other 0.28 ( 0.29% of Runmd)
- | Runmd Time 96.62 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 96.62 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 130
- | Highest istack allocated: 26
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 96.62 Per Step(ms) = 0.10
- | ns/day = 1788.51 seconds/ns = 48.31
- | -----------------------------------------------------
- | Job began at 03:25:54.871 on 09/22/2020
- | Setup done at 03:25:54.880 on 09/22/2020
- | Run done at 03:27:31.496 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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