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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 08:32:36
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/17-R4
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACTHR-R4.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACTHR-R4.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACTHR-R4.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.590
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 08:32:32
- NATOM = 37 NTYPES = 10 NBONH = 19 MBONA = 17
- NTHETH = 41 MTHETA = 23 NPHIH = 78 MPHIA = 60
- NHPARM = 0 NPARM = 0 NNB = 188 NRES = 3
- NBONA = 17 NTHETA = 23 NPHIA = 60 NUMBND = 17
- NUMANG = 34 NPTRA = 45 NATYP = 14 NPHB = 0
- IFBOX = 0 NMXRS = 15 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506124
- | Hollerith 116
- | Integer 27666
- | Max Pairs 666
- | nblistReal 444
- | nblist Int 1012852
- | Total 8025 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = -0.00000000
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 92.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 92. NUM_NOSHAKE = 0 CORRECTED RNDFP = 92.
- | TOTAL # of degrees of freedom (RNDF) = 92.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 480
- | TOTAL SIZE OF NONBOND LIST = 480
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 369.94 PRESS = 0.0
- Etot = -35.7943 EKtot = 33.8162 EPtot = -69.6106
- BOND = 0.5167 ANGLE = 3.7024 DIHED = 15.8751
- 1-4 NB = 8.0927 1-4 EEL = 119.2625 VDWAALS = -2.8456
- EELEC = -214.2143 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.033905 -0.028309 -2.520591
- | RE_POSITION Moving by 0.569436 -1.612684 0.762405
- | RE_POSITION Moving by 2.120598 0.890736 0.055083
- | RE_POSITION Moving by -0.604314 2.045866 -0.061438
- | RE_POSITION Moving by -1.548657 -0.934536 -4.529103
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 277.58 PRESS = 0.0
- Etot = -75.9691 EKtot = 25.3737 EPtot = -101.3428
- BOND = 4.8292 ANGLE = 16.4825 DIHED = 31.6031
- 1-4 NB = 8.6014 1-4 EEL = 130.1270 VDWAALS = -0.1567
- EELEC = -292.8292 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.249417 -1.349360 -0.782076
- | RE_POSITION Moving by 3.462742 -0.824315 0.327539
- | RE_POSITION Moving by 1.289224 1.645531 2.070475
- | RE_POSITION Moving by -0.845395 -2.412809 -0.709018
- | RE_POSITION Moving by -1.146102 -1.841871 -3.160256
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 345.70 PRESS = 0.0
- Etot = -67.2609 EKtot = 31.6003 EPtot = -98.8612
- BOND = 1.9537 ANGLE = 26.0539 DIHED = 31.4078
- 1-4 NB = 6.6319 1-4 EEL = 121.5610 VDWAALS = 5.9215
- EELEC = -292.3910 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.883210 -0.595310 0.887584
- | RE_POSITION Moving by 1.729524 1.066645 -0.799536
- | RE_POSITION Moving by 0.438992 -1.355161 0.088439
- | RE_POSITION Moving by -0.565064 2.437039 0.127161
- | RE_POSITION Moving by 0.185640 2.743858 0.348694
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 288.47 PRESS = 0.0
- Etot = -78.9232 EKtot = 26.3696 EPtot = -105.2928
- BOND = 4.0491 ANGLE = 15.0114 DIHED = 30.5710
- 1-4 NB = 5.2987 1-4 EEL = 128.6753 VDWAALS = -0.0378
- EELEC = -288.8605 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.208192 2.190727 -0.852933
- | RE_POSITION Moving by 0.169804 0.492280 0.121411
- | RE_POSITION Moving by 0.281735 1.918116 -0.955178
- | RE_POSITION Moving by -0.724498 1.866227 -2.692611
- | RE_POSITION Moving by -0.393402 -0.716943 -2.674961
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 270.59 PRESS = 0.0
- Etot = -76.8069 EKtot = 24.7344 EPtot = -101.5413
- BOND = 6.7445 ANGLE = 17.6958 DIHED = 31.9512
- 1-4 NB = 5.0079 1-4 EEL = 123.9516 VDWAALS = 0.5361
- EELEC = -287.4285 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.176893 0.481494 0.640721
- | RE_POSITION Moving by -1.577266 -0.110997 -1.306334
- | RE_POSITION Moving by 0.305291 -0.116605 -0.102628
- | RE_POSITION Moving by 0.685170 1.539949 3.094906
- | RE_POSITION Moving by 0.000155 1.774232 0.839514
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 281.20 PRESS = 0.0
- Etot = -70.4450 EKtot = 25.7046 EPtot = -96.1496
- BOND = 6.6425 ANGLE = 19.8492 DIHED = 30.8651
- 1-4 NB = 6.0297 1-4 EEL = 124.5013 VDWAALS = 1.2705
- EELEC = -285.3078 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.561735 -1.041944 0.830240
- | RE_POSITION Moving by 1.475254 0.421210 0.539216
- | RE_POSITION Moving by 0.391691 -1.111077 -0.100222
- | RE_POSITION Moving by 0.680240 0.376492 1.155284
- | RE_POSITION Moving by 0.952797 1.195127 -3.647938
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 359.36 PRESS = 0.0
- Etot = -62.5549 EKtot = 32.8497 EPtot = -95.4045
- BOND = 3.8630 ANGLE = 26.0209 DIHED = 31.9423
- 1-4 NB = 6.9237 1-4 EEL = 122.8759 VDWAALS = -2.9885
- EELEC = -284.0418 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.587283 2.254389 -1.331326
- | RE_POSITION Moving by 0.598738 0.439420 3.641813
- | RE_POSITION Moving by -0.916692 -1.607649 -0.937753
- | RE_POSITION Moving by 1.592528 2.553713 0.357484
- | RE_POSITION Moving by 0.325758 -0.438578 2.406530
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 257.10 PRESS = 0.0
- Etot = -72.1247 EKtot = 23.5020 EPtot = -95.6267
- BOND = 7.6845 ANGLE = 27.7687 DIHED = 33.3655
- 1-4 NB = 6.8770 1-4 EEL = 120.7998 VDWAALS = 4.7027
- EELEC = -296.8249 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.012084 0.332314 0.809193
- | RE_POSITION Moving by 0.637882 -1.661745 -1.727233
- | RE_POSITION Moving by -0.471221 -2.262904 0.916726
- | RE_POSITION Moving by -0.088523 0.067434 1.033069
- | RE_POSITION Moving by 1.510076 0.522274 0.159659
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 234.40 PRESS = 0.0
- Etot = -75.6482 EKtot = 21.4269 EPtot = -97.0751
- BOND = 4.7322 ANGLE = 22.9192 DIHED = 32.8530
- 1-4 NB = 5.8126 1-4 EEL = 113.8215 VDWAALS = 10.3199
- EELEC = -287.5336 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.170808 1.664073 -1.293276
- | RE_POSITION Moving by 2.542854 -1.059779 2.145517
- | RE_POSITION Moving by 3.220898 -1.815377 -0.620144
- | RE_POSITION Moving by -1.594002 1.020447 0.616004
- | RE_POSITION Moving by -1.987505 -1.304696 2.099536
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 252.41 PRESS = 0.0
- Etot = -77.7381 EKtot = 23.0732 EPtot = -100.8113
- BOND = 4.9734 ANGLE = 16.4080 DIHED = 31.8003
- 1-4 NB = 6.9880 1-4 EEL = 120.3093 VDWAALS = 1.8145
- EELEC = -283.1047 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.353303 0.658148 0.843978
- | RE_POSITION Moving by 1.302143 0.701704 -0.385103
- | RE_POSITION Moving by -1.087472 -0.435021 -1.272293
- | RE_POSITION Moving by 0.592741 -0.260767 2.355575
- | RE_POSITION Moving by 2.749854 -0.051186 1.597273
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 289.59 PRESS = 0.0
- Etot = -74.5231 EKtot = 26.4714 EPtot = -100.9945
- BOND = 4.3508 ANGLE = 15.5345 DIHED = 33.2416
- 1-4 NB = 6.3993 1-4 EEL = 129.4807 VDWAALS = 7.0687
- EELEC = -297.0701 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.731713 2.796954 -0.138656
- | RE_POSITION Moving by 0.628490 -1.562034 0.924880
- | RE_POSITION Moving by -0.675794 -0.257646 0.671410
- | RE_POSITION Moving by -1.276118 1.033270 3.807965
- | RE_POSITION Moving by 0.063580 1.429615 3.246475
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 231.63 PRESS = 0.0
- Etot = -80.3890 EKtot = 21.1739 EPtot = -101.5629
- BOND = 4.2329 ANGLE = 19.3094 DIHED = 31.3916
- 1-4 NB = 8.1325 1-4 EEL = 123.7460 VDWAALS = 0.1833
- EELEC = -288.5587 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.170122 -1.056699 -1.306481
- | RE_POSITION Moving by 0.666620 -1.964075 -0.430843
- | RE_POSITION Moving by -0.358151 -0.279228 -0.223546
- | RE_POSITION Moving by 0.100097 0.065810 -0.569216
- | RE_POSITION Moving by 0.870472 0.842332 1.036724
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 313.15 PRESS = 0.0
- Etot = -66.7309 EKtot = 28.6256 EPtot = -95.3565
- BOND = 10.4050 ANGLE = 15.2568 DIHED = 35.1993
- 1-4 NB = 5.8960 1-4 EEL = 123.5497 VDWAALS = -0.2891
- EELEC = -285.3742 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.398314 1.121878 3.874775
- | RE_POSITION Moving by 1.760981 0.321147 0.665946
- | RE_POSITION Moving by 1.163835 -1.917619 -0.933937
- | RE_POSITION Moving by 1.742527 -4.370079 -2.702110
- | RE_POSITION Moving by 1.564271 1.435773 -1.752635
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 279.34 PRESS = 0.0
- Etot = -79.3296 EKtot = 25.5343 EPtot = -104.8639
- BOND = 4.3649 ANGLE = 18.6428 DIHED = 30.0987
- 1-4 NB = 7.1497 1-4 EEL = 124.2175 VDWAALS = -0.2913
- EELEC = -289.0462 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.664734 0.884273 -1.030898
- | RE_POSITION Moving by -2.164200 0.602332 -0.701684
- | RE_POSITION Moving by -3.523634 -1.420542 -2.748000
- | RE_POSITION Moving by -2.230165 0.258668 0.561227
- | RE_POSITION Moving by -0.413756 0.206547 0.534161
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 307.67 PRESS = 0.0
- Etot = -73.6928 EKtot = 28.1247 EPtot = -101.8175
- BOND = 7.2645 ANGLE = 13.5931 DIHED = 33.3126
- 1-4 NB = 5.6570 1-4 EEL = 119.7927 VDWAALS = 2.5132
- EELEC = -283.9505 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.544181 -0.823204 0.773897
- | RE_POSITION Moving by -1.876605 -0.756606 -1.700205
- | RE_POSITION Moving by -0.987137 -4.511768 -0.578717
- | RE_POSITION Moving by 0.939151 -1.589261 -3.812294
- | RE_POSITION Moving by 0.925011 0.331709 -0.712156
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 307.73 PRESS = 0.0
- Etot = -73.8064 EKtot = 28.1297 EPtot = -101.9361
- BOND = 4.8998 ANGLE = 18.0087 DIHED = 34.1122
- 1-4 NB = 6.8294 1-4 EEL = 118.0134 VDWAALS = 0.0251
- EELEC = -283.8247 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.572025 1.592308 -0.901088
- | RE_POSITION Moving by 1.370106 -3.285190 1.154607
- | RE_POSITION Moving by -0.633299 0.275644 2.429889
- | RE_POSITION Moving by -0.884229 0.874374 -0.677194
- | RE_POSITION Moving by -0.646673 2.770834 0.857875
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 270.15 PRESS = 0.0
- Etot = -78.5222 EKtot = 24.6943 EPtot = -103.2165
- BOND = 5.3029 ANGLE = 17.3961 DIHED = 32.3316
- 1-4 NB = 7.2713 1-4 EEL = 125.4160 VDWAALS = 3.3315
- EELEC = -294.2659 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.373176 2.241895 -0.346745
- | RE_POSITION Moving by -1.135751 0.793048 -0.474096
- | RE_POSITION Moving by 1.123328 -0.656486 -0.735427
- | RE_POSITION Moving by 1.728750 2.841358 0.491506
- | RE_POSITION Moving by 0.395519 0.450985 -0.747745
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 228.96 PRESS = 0.0
- Etot = -74.4382 EKtot = 20.9296 EPtot = -95.3678
- BOND = 9.9070 ANGLE = 19.0551 DIHED = 34.8666
- 1-4 NB = 6.9464 1-4 EEL = 116.3786 VDWAALS = 1.0761
- EELEC = -283.5975 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.350698 0.302187 -1.146514
- | RE_POSITION Moving by -0.137720 0.497519 -1.755540
- | RE_POSITION Moving by 2.290855 -0.117565 1.095327
- | RE_POSITION Moving by -1.119046 -0.409180 -0.516432
- | RE_POSITION Moving by 3.474912 -1.776950 0.425081
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 307.33 PRESS = 0.0
- Etot = -72.3732 EKtot = 28.0934 EPtot = -100.4667
- BOND = 9.3639 ANGLE = 15.9453 DIHED = 33.6121
- 1-4 NB = 6.9137 1-4 EEL = 129.1971 VDWAALS = 4.2655
- EELEC = -299.7642 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.777273 -0.325783 -1.895027
- | RE_POSITION Moving by -1.191395 0.635115 -1.028082
- | RE_POSITION Moving by -0.369269 1.382183 1.190260
- | RE_POSITION Moving by 0.380430 -0.974442 -0.034374
- | RE_POSITION Moving by 0.482444 1.858765 -0.854897
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 216.18 PRESS = 0.0
- Etot = -81.8425 EKtot = 19.7615 EPtot = -101.6040
- BOND = 5.2936 ANGLE = 19.5465 DIHED = 30.9303
- 1-4 NB = 6.8495 1-4 EEL = 120.9256 VDWAALS = 4.7862
- EELEC = -289.9357 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.978479 1.265934 0.174056
- | RE_POSITION Moving by 2.358595 3.757552 -0.059377
- | RE_POSITION Moving by -1.231201 -0.859571 0.063557
- | RE_POSITION Moving by -0.847446 1.434618 -0.470880
- | RE_POSITION Moving by -0.998143 -2.834544 -1.285385
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 302.10 PRESS = 0.0
- Etot = -67.4421 EKtot = 27.6150 EPtot = -95.0571
- BOND = 6.8738 ANGLE = 21.3328 DIHED = 36.0493
- 1-4 NB = 6.0846 1-4 EEL = 117.3520 VDWAALS = -1.7811
- EELEC = -280.9684 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.466462 -0.219202 4.006178
- | RE_POSITION Moving by -1.447081 -0.098875 -0.766951
- | RE_POSITION Moving by -2.821450 -0.088079 0.918128
- | RE_POSITION Moving by -3.898232 -1.249951 -0.767190
- | RE_POSITION Moving by -1.001138 -1.287341 -0.929102
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 389.53 PRESS = 0.0
- Etot = -65.0370 EKtot = 35.6073 EPtot = -100.6443
- BOND = 3.5624 ANGLE = 21.3652 DIHED = 31.1652
- 1-4 NB = 5.3530 1-4 EEL = 126.4253 VDWAALS = 4.8722
- EELEC = -293.3874 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.991683 -1.665072 -4.132070
- | RE_POSITION Moving by 0.674596 0.429276 -1.261652
- | RE_POSITION Moving by -1.058587 -0.473483 -1.294704
- | RE_POSITION Moving by 0.883674 0.837920 1.039336
- | RE_POSITION Moving by 2.403619 0.106111 1.410898
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 261.25 PRESS = 0.0
- Etot = -71.2315 EKtot = 23.8814 EPtot = -95.1129
- BOND = 6.9938 ANGLE = 22.6493 DIHED = 32.7096
- 1-4 NB = 8.0201 1-4 EEL = 124.4790 VDWAALS = 4.7169
- EELEC = -294.6815 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.765734 -0.975643 -1.487579
- | RE_POSITION Moving by -0.828594 2.008657 -2.306073
- | RE_POSITION Moving by -1.523496 0.298845 1.018979
- | RE_POSITION Moving by 0.169686 0.877059 -0.530244
- | RE_POSITION Moving by -0.537781 0.734420 -1.171323
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 251.36 PRESS = 0.0
- Etot = -75.4389 EKtot = 22.9771 EPtot = -98.4160
- BOND = 8.8317 ANGLE = 19.4041 DIHED = 32.9654
- 1-4 NB = 5.6702 1-4 EEL = 124.3267 VDWAALS = 2.0907
- EELEC = -291.7047 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.972729 -3.097820 -1.451640
- | RE_POSITION Moving by -1.442452 1.209170 1.597874
- | RE_POSITION Moving by -0.587331 -1.423008 -0.723758
- | RE_POSITION Moving by 0.732543 0.167474 0.208323
- | RE_POSITION Moving by -1.001288 0.284968 0.986077
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 319.76 PRESS = 0.0
- Etot = -72.0751 EKtot = 29.2294 EPtot = -101.3045
- BOND = 5.9044 ANGLE = 19.2435 DIHED = 28.9456
- 1-4 NB = 6.7255 1-4 EEL = 125.2405 VDWAALS = 3.5084
- EELEC = -290.8724 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.520758 0.068167 0.696569
- | RE_POSITION Moving by 4.480796 -1.138517 -1.513732
- | RE_POSITION Moving by 0.195525 0.118081 -1.233949
- | RE_POSITION Moving by -1.761014 0.988682 -0.676233
- | RE_POSITION Moving by -0.497520 1.707441 -0.697888
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 335.84 PRESS = 0.0
- Etot = -66.7268 EKtot = 30.6996 EPtot = -97.4264
- BOND = 9.1329 ANGLE = 17.6375 DIHED = 37.5612
- 1-4 NB = 7.6180 1-4 EEL = 119.2331 VDWAALS = 4.3821
- EELEC = -292.9912 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.010102 1.941113 -1.829397
- | RE_POSITION Moving by 1.701787 -1.976969 -1.799356
- | RE_POSITION Moving by -1.242083 -0.884125 0.722658
- | RE_POSITION Moving by -0.063647 -0.636107 -0.085800
- | RE_POSITION Moving by 1.366532 -1.384079 -0.184602
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 312.63 PRESS = 0.0
- Etot = -79.0782 EKtot = 28.5774 EPtot = -107.6557
- BOND = 3.8466 ANGLE = 16.5418 DIHED = 30.9387
- 1-4 NB = 5.3539 1-4 EEL = 117.9093 VDWAALS = -1.1683
- EELEC = -281.0778 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.590378 2.491469 0.670019
- | RE_POSITION Moving by -2.141435 -0.257948 2.429651
- | RE_POSITION Moving by -0.355622 0.345044 0.642179
- | RE_POSITION Moving by 2.974387 1.124329 1.590395
- | RE_POSITION Moving by 0.342675 0.541649 -0.245960
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 366.79 PRESS = 0.0
- Etot = -70.8238 EKtot = 33.5288 EPtot = -104.3526
- BOND = 3.0773 ANGLE = 16.9290 DIHED = 31.8304
- 1-4 NB = 5.9319 1-4 EEL = 127.3761 VDWAALS = 2.6173
- EELEC = -292.1145 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.039176 2.531107 1.616672
- | RE_POSITION Moving by 0.547377 -0.145251 -1.003190
- | RE_POSITION Moving by -0.634246 0.294351 -0.238345
- | RE_POSITION Moving by -1.740112 -1.120123 -0.950645
- | RE_POSITION Moving by -0.835431 0.168455 -0.341192
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 384.07 PRESS = 0.0
- Etot = -59.7984 EKtot = 35.1078 EPtot = -94.9062
- BOND = 5.7560 ANGLE = 22.0451 DIHED = 33.7668
- 1-4 NB = 5.0430 1-4 EEL = 124.5960 VDWAALS = 1.0525
- EELEC = -287.1657 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.181677 0.590797 0.258601
- | RE_POSITION Moving by -0.573970 0.483042 1.242025
- | RE_POSITION Moving by -0.748599 0.201570 0.906977
- | RE_POSITION Moving by -0.982972 0.388507 -0.519207
- | RE_POSITION Moving by -1.814314 0.181781 -1.762826
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 293.61 PRESS = 0.0
- Etot = -73.7761 EKtot = 26.8392 EPtot = -100.6153
- BOND = 4.3773 ANGLE = 18.3437 DIHED = 29.7916
- 1-4 NB = 8.9763 1-4 EEL = 121.1125 VDWAALS = 1.1820
- EELEC = -284.3985 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.187591 -1.665304 0.094419
- | RE_POSITION Moving by 2.285184 -0.197082 -1.310398
- | RE_POSITION Moving by 0.155880 -2.018177 0.274126
- | RE_POSITION Moving by 1.231811 0.331971 -2.625626
- | RE_POSITION Moving by -1.196687 0.100144 0.130747
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 400.11 PRESS = 0.0
- Etot = -63.6423 EKtot = 36.5740 EPtot = -100.2163
- BOND = 10.8130 ANGLE = 14.1099 DIHED = 33.4106
- 1-4 NB = 4.6458 1-4 EEL = 117.2808 VDWAALS = 3.3726
- EELEC = -283.8490 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.862852 1.755393 -0.112944
- | RE_POSITION Moving by -0.638421 -0.582199 1.370064
- | RE_POSITION Moving by -2.173302 0.443114 0.826279
- | RE_POSITION Moving by 0.412308 0.686359 0.108796
- | RE_POSITION Moving by 0.427893 2.919935 -2.120912
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 346.32 PRESS = 0.0
- Etot = -61.9487 EKtot = 31.6574 EPtot = -93.6061
- BOND = 6.1658 ANGLE = 24.4757 DIHED = 34.8867
- 1-4 NB = 7.5444 1-4 EEL = 125.0429 VDWAALS = 4.5556
- EELEC = -296.2772 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.870383 0.899796 -4.694844
- | RE_POSITION Moving by 1.697036 -1.912844 0.146326
- | RE_POSITION Moving by -0.369507 -1.157055 -0.644191
- | RE_POSITION Moving by 0.821101 -0.983450 0.429365
- | RE_POSITION Moving by 1.020738 -3.773193 -0.323106
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 374.18 PRESS = 0.0
- Etot = -55.7818 EKtot = 34.2045 EPtot = -89.9862
- BOND = 5.7650 ANGLE = 24.3078 DIHED = 32.9206
- 1-4 NB = 7.6890 1-4 EEL = 119.2554 VDWAALS = -4.0308
- EELEC = -275.8932 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.304265 0.059117 0.418055
- | RE_POSITION Moving by -1.266386 -0.147064 1.981618
- | RE_POSITION Moving by -3.098393 -2.321006 3.025140
- | RE_POSITION Moving by -2.740121 0.408617 0.834642
- | RE_POSITION Moving by -1.952576 -0.540334 -0.356907
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 310.90 PRESS = 0.0
- Etot = -76.0333 EKtot = 28.4198 EPtot = -104.4531
- BOND = 6.3355 ANGLE = 17.5948 DIHED = 31.4786
- 1-4 NB = 5.8539 1-4 EEL = 125.3182 VDWAALS = 2.9430
- EELEC = -293.9771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.255889 -2.602961 1.306828
- | RE_POSITION Moving by 2.236732 1.287037 -1.834780
- | RE_POSITION Moving by 1.384365 -2.524841 0.116602
- | RE_POSITION Moving by 1.687030 -0.078186 -1.002959
- | RE_POSITION Moving by -1.750404 -0.296697 0.576722
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 299.38 PRESS = 0.0
- Etot = -75.3390 EKtot = 27.3664 EPtot = -102.7054
- BOND = 2.7209 ANGLE = 21.4078 DIHED = 37.0076
- 1-4 NB = 7.3231 1-4 EEL = 128.5483 VDWAALS = 0.5617
- EELEC = -300.2748 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.513503 -3.348076 -0.844635
- | RE_POSITION Moving by 0.892182 -0.250280 1.798123
- | RE_POSITION Moving by 0.851191 -0.175369 0.154077
- | RE_POSITION Moving by 1.497086 2.215045 0.354895
- | RE_POSITION Moving by 0.927476 0.825804 0.340008
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 235.22 PRESS = 0.0
- Etot = -81.6724 EKtot = 21.5018 EPtot = -103.1742
- BOND = 6.1647 ANGLE = 14.4860 DIHED = 35.6184
- 1-4 NB = 7.9648 1-4 EEL = 121.2226 VDWAALS = -1.0966
- EELEC = -287.5340 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.261002 -0.338494 -1.263218
- | RE_POSITION Moving by 2.627784 -2.411499 -1.134947
- | RE_POSITION Moving by 1.881911 -0.838725 1.002786
- | RE_POSITION Moving by 1.450587 -0.093149 0.533429
- | RE_POSITION Moving by 1.058719 0.610430 1.283331
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 250.70 PRESS = 0.0
- Etot = -76.3617 EKtot = 22.9167 EPtot = -99.2784
- BOND = 6.5754 ANGLE = 19.4465 DIHED = 31.4752
- 1-4 NB = 7.1970 1-4 EEL = 125.0921 VDWAALS = 3.5554
- EELEC = -292.6199 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.425954 0.845197 0.480358
- | RE_POSITION Moving by -1.674697 2.820852 1.030473
- | RE_POSITION Moving by -2.102083 2.487406 0.553735
- | RE_POSITION Moving by -1.415467 0.605958 -1.159621
- | RE_POSITION Moving by 0.777644 -1.519581 -3.126414
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 291.69 PRESS = 0.0
- Etot = -77.4925 EKtot = 26.6637 EPtot = -104.1561
- BOND = 4.9896 ANGLE = 18.3741 DIHED = 37.3214
- 1-4 NB = 6.5438 1-4 EEL = 127.0996 VDWAALS = -1.5141
- EELEC = -296.9706 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.082052 0.570857 0.914895
- | RE_POSITION Moving by 1.132609 -1.149262 1.114552
- | RE_POSITION Moving by 1.179509 -2.552352 2.405638
- | RE_POSITION Moving by -0.573790 -0.053029 -1.610043
- | RE_POSITION Moving by -0.089131 -0.572737 1.915503
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 346.64 PRESS = 0.0
- Etot = -64.8146 EKtot = 31.6865 EPtot = -96.5011
- BOND = 10.7749 ANGLE = 16.5336 DIHED = 31.9824
- 1-4 NB = 5.8284 1-4 EEL = 123.7971 VDWAALS = -0.5100
- EELEC = -284.9074 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.654375 -1.068522 0.403124
- | RE_POSITION Moving by 0.628572 0.433338 -1.734809
- | RE_POSITION Moving by 0.114896 -0.198809 0.650830
- | RE_POSITION Moving by -0.509407 -1.513324 1.465995
- | RE_POSITION Moving by -3.077992 -0.749417 0.366683
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 289.40 PRESS = 0.0
- Etot = -73.4425 EKtot = 26.4544 EPtot = -99.8969
- BOND = 8.5642 ANGLE = 20.9844 DIHED = 30.0808
- 1-4 NB = 6.0158 1-4 EEL = 115.3436 VDWAALS = 2.8691
- EELEC = -283.7549 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.937846 -1.686656 0.006384
- | RE_POSITION Moving by -1.168965 0.895364 0.128391
- | RE_POSITION Moving by -2.704349 1.034421 0.584415
- | RE_POSITION Moving by -1.411978 1.392277 0.654285
- | RE_POSITION Moving by -1.279671 0.607654 -2.370044
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 245.78 PRESS = 0.0
- Etot = -80.9891 EKtot = 22.4673 EPtot = -103.4564
- BOND = 5.0127 ANGLE = 21.6958 DIHED = 35.4091
- 1-4 NB = 8.2328 1-4 EEL = 129.7346 VDWAALS = -0.6957
- EELEC = -302.8458 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.198912 -1.729859 1.284078
- | RE_POSITION Moving by 0.849045 -1.704706 2.037725
- | RE_POSITION Moving by -0.344091 -0.560315 3.334925
- | RE_POSITION Moving by 1.271995 -1.540244 1.745602
- | RE_POSITION Moving by 0.262188 -0.654254 -0.003188
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 357.98 PRESS = 0.0
- Etot = -70.4310 EKtot = 32.7228 EPtot = -103.1538
- BOND = 7.3490 ANGLE = 15.7971 DIHED = 29.2626
- 1-4 NB = 7.0120 1-4 EEL = 127.3414 VDWAALS = 0.8474
- EELEC = -290.7634 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.583888 -4.610512 0.671863
- | RE_POSITION Moving by 0.338277 -2.791199 1.754686
- | RE_POSITION Moving by 0.668288 2.339325 -0.661050
- | RE_POSITION Moving by -0.963929 0.251090 -0.326360
- | RE_POSITION Moving by 0.582706 0.603137 -0.011788
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 303.18 PRESS = 0.0
- Etot = -80.1282 EKtot = 27.7138 EPtot = -107.8419
- BOND = 5.6469 ANGLE = 18.2699 DIHED = 30.6184
- 1-4 NB = 5.5149 1-4 EEL = 121.8401 VDWAALS = -0.1922
- EELEC = -289.5398 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.854724 0.948113 0.239430
- | RE_POSITION Moving by -0.994612 -1.633379 1.126781
- | RE_POSITION Moving by 0.452642 -1.086864 1.352231
- | RE_POSITION Moving by 0.574723 0.012157 -0.289163
- | RE_POSITION Moving by 3.323047 0.874009 -1.803691
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 289.90 PRESS = 0.0
- Etot = -68.4551 EKtot = 26.4996 EPtot = -94.9547
- BOND = 4.4290 ANGLE = 24.1973 DIHED = 29.8122
- 1-4 NB = 9.3127 1-4 EEL = 125.9658 VDWAALS = 3.4457
- EELEC = -292.1175 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.498275 -2.254997 -0.738049
- | RE_POSITION Moving by -3.910675 -0.090743 -0.731892
- | RE_POSITION Moving by -3.056615 0.672298 1.175012
- | RE_POSITION Moving by 0.497697 1.593618 -1.502722
- | RE_POSITION Moving by 2.344290 1.011248 -1.811217
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 315.67 PRESS = 0.0
- Etot = -71.0640 EKtot = 28.8553 EPtot = -99.9192
- BOND = 8.3513 ANGLE = 17.0621 DIHED = 35.0360
- 1-4 NB = 7.5681 1-4 EEL = 128.1887 VDWAALS = 0.6457
- EELEC = -296.7713 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.670664 -0.549599 1.784736
- | RE_POSITION Moving by -0.317285 -1.305140 1.136521
- | RE_POSITION Moving by 3.146426 -0.357871 -0.168228
- | RE_POSITION Moving by 1.691445 0.808171 2.092595
- | RE_POSITION Moving by -1.524811 0.113252 1.390611
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 286.71 PRESS = 0.0
- Etot = -67.6158 EKtot = 26.2085 EPtot = -93.8242
- BOND = 7.9429 ANGLE = 22.5264 DIHED = 32.4995
- 1-4 NB = 4.6668 1-4 EEL = 117.4843 VDWAALS = 0.0911
- EELEC = -279.0353 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.149058 2.090023 1.227552
- | RE_POSITION Moving by 1.516321 0.209333 0.374478
- | RE_POSITION Moving by 1.085054 -1.481924 -1.245624
- | RE_POSITION Moving by -0.027545 -0.093611 -1.232691
- | RE_POSITION Moving by 2.096609 0.293943 1.320275
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 290.39 PRESS = 0.0
- Etot = -72.2867 EKtot = 26.5445 EPtot = -98.8312
- BOND = 5.5715 ANGLE = 18.4966 DIHED = 29.3035
- 1-4 NB = 6.6867 1-4 EEL = 123.2585 VDWAALS = 1.9892
- EELEC = -284.1372 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.883852 3.020638 -1.884200
- | RE_POSITION Moving by -0.184290 -0.783512 -3.236340
- | RE_POSITION Moving by 1.962008 0.063737 -0.169849
- | RE_POSITION Moving by -0.877136 2.128779 0.295703
- | RE_POSITION Moving by -1.289473 0.965680 -0.611740
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 272.10 PRESS = 0.0
- Etot = -77.9102 EKtot = 24.8727 EPtot = -102.7830
- BOND = 4.0391 ANGLE = 18.3296 DIHED = 27.7460
- 1-4 NB = 4.2762 1-4 EEL = 127.3979 VDWAALS = -2.8169
- EELEC = -281.7548 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.297074 0.834967 -1.658496
- | RE_POSITION Moving by 2.006139 0.588703 -1.206945
- | RE_POSITION Moving by -0.663242 -0.211179 0.944029
- | RE_POSITION Moving by 0.978376 -0.508439 -0.598916
- | RE_POSITION Moving by 0.701455 0.378949 2.273911
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 355.41 PRESS = 0.0
- Etot = -65.0898 EKtot = 32.4881 EPtot = -97.5779
- BOND = 3.4821 ANGLE = 21.1265 DIHED = 31.3467
- 1-4 NB = 7.9436 1-4 EEL = 127.5417 VDWAALS = -1.4983
- EELEC = -287.5202 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.388261 0.510264 -0.768109
- | RE_POSITION Moving by 3.838845 -1.439233 -0.439071
- | RE_POSITION Moving by 1.085143 -0.801976 0.569622
- | RE_POSITION Moving by -2.762875 -1.048649 1.886210
- | RE_POSITION Moving by 1.813378 -0.198874 0.891639
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 281.94 PRESS = 0.0
- Etot = -60.3493 EKtot = 25.7720 EPtot = -86.1213
- BOND = 10.9398 ANGLE = 25.7875 DIHED = 30.9196
- 1-4 NB = 5.7290 1-4 EEL = 126.0581 VDWAALS = 5.8680
- EELEC = -291.4233 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.584005 -1.548000 -3.043095
- | RE_POSITION Moving by 0.194921 0.214828 -2.020681
- | RE_POSITION Moving by -0.125011 0.448308 0.478457
- | RE_POSITION Moving by 2.500671 -0.204928 -1.215320
- | RE_POSITION Moving by -0.806522 -2.219876 1.798838
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 299.93 PRESS = 0.0
- Etot = -77.2698 EKtot = 27.4168 EPtot = -104.6866
- BOND = 5.9232 ANGLE = 15.7294 DIHED = 32.4017
- 1-4 NB = 5.4334 1-4 EEL = 126.2316 VDWAALS = 1.1637
- EELEC = -291.5696 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.736071 -0.584175 0.533097
- | RE_POSITION Moving by -0.924268 0.583014 -0.135536
- | RE_POSITION Moving by -0.497261 0.580079 0.005527
- | RE_POSITION Moving by 0.691339 0.576159 0.141076
- | RE_POSITION Moving by 1.165770 0.372295 0.719028
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 283.87 PRESS = 0.0
- Etot = -71.7534 EKtot = 25.9488 EPtot = -97.7022
- BOND = 8.2409 ANGLE = 22.1475 DIHED = 33.4885
- 1-4 NB = 4.0010 1-4 EEL = 115.3214 VDWAALS = -1.0781
- EELEC = -279.8233 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.947550 -1.730588 -1.374392
- | RE_POSITION Moving by 2.366320 -2.073065 -0.129762
- | RE_POSITION Moving by -0.568694 1.284728 -2.505832
- | RE_POSITION Moving by 2.056742 2.569884 1.341420
- | RE_POSITION Moving by 0.994494 1.604203 3.333823
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 341.13 PRESS = 0.0
- Etot = -74.0759 EKtot = 31.1831 EPtot = -105.2590
- BOND = 4.7393 ANGLE = 18.3188 DIHED = 31.9940
- 1-4 NB = 5.9045 1-4 EEL = 121.7093 VDWAALS = 3.8937
- EELEC = -291.8187 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.195734 -4.543846 0.132577
- | RE_POSITION Moving by -0.371298 -3.835177 -0.224976
- | RE_POSITION Moving by -3.754586 -3.484964 -0.069121
- | RE_POSITION Moving by -0.210338 -1.211180 -0.621018
- | RE_POSITION Moving by -1.337430 -0.802549 0.601059
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 304.06 PRESS = 0.0
- Etot = -72.7339 EKtot = 27.7941 EPtot = -100.5279
- BOND = 3.3133 ANGLE = 17.0598 DIHED = 29.4078
- 1-4 NB = 8.0196 1-4 EEL = 128.7386 VDWAALS = -0.5174
- EELEC = -286.5496 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.540621 -0.986652 -1.561173
- | RE_POSITION Moving by 0.941750 0.117529 -2.233426
- | RE_POSITION Moving by 2.305047 -1.508383 -1.386069
- | RE_POSITION Moving by 2.098586 0.186706 -1.648251
- | RE_POSITION Moving by -0.937344 -2.108953 -0.756541
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 309.68 PRESS = 0.0
- Etot = -64.9994 EKtot = 28.3081 EPtot = -93.3075
- BOND = 4.8158 ANGLE = 22.1708 DIHED = 35.6151
- 1-4 NB = 7.8730 1-4 EEL = 125.3018 VDWAALS = 2.4278
- EELEC = -291.5118 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.566681 -1.658078 2.007342
- | RE_POSITION Moving by -0.121952 -2.324174 1.215444
- | RE_POSITION Moving by 1.875141 -1.749437 1.269676
- | RE_POSITION Moving by 2.272744 -0.930188 1.645629
- | RE_POSITION Moving by -0.546177 -0.371369 2.007659
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 312.40 PRESS = 0.0
- Etot = -65.6716 EKtot = 28.5563 EPtot = -94.2280
- BOND = 5.5808 ANGLE = 22.2639 DIHED = 32.0838
- 1-4 NB = 6.5841 1-4 EEL = 123.5438 VDWAALS = 5.1763
- EELEC = -289.4605 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.315980 1.546167 2.455554
- | RE_POSITION Moving by -1.545018 -1.235655 -0.063238
- | RE_POSITION Moving by -0.510445 0.328836 0.330155
- | RE_POSITION Moving by 2.611316 -0.080622 1.768188
- | RE_POSITION Moving by 1.520768 -2.550481 0.535584
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 264.02 PRESS = 0.0
- Etot = -73.5581 EKtot = 24.1345 EPtot = -97.6926
- BOND = 7.3117 ANGLE = 20.6763 DIHED = 33.5308
- 1-4 NB = 7.0283 1-4 EEL = 126.8009 VDWAALS = 3.6524
- EELEC = -296.6931 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.706269 -3.855742 -0.640279
- | RE_POSITION Moving by -1.120829 -1.651102 0.254156
- | RE_POSITION Moving by 0.443138 1.347225 -3.114337
- | RE_POSITION Moving by 1.202192 0.347849 -2.560681
- | RE_POSITION Moving by 3.520716 -0.640774 -0.217940
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 341.19 PRESS = 0.0
- Etot = -62.8812 EKtot = 31.1883 EPtot = -94.0696
- BOND = 5.5210 ANGLE = 23.5085 DIHED = 34.6145
- 1-4 NB = 6.4741 1-4 EEL = 117.5340 VDWAALS = 1.7386
- EELEC = -283.4604 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.092467 -1.648649 0.921454
- | RE_POSITION Moving by -0.901171 -0.867972 1.003835
- | RE_POSITION Moving by -2.289326 0.708147 -0.274109
- | RE_POSITION Moving by -0.393855 1.498537 1.083599
- | RE_POSITION Moving by 1.347560 1.636972 -0.541697
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 300.06 PRESS = 0.0
- Etot = -75.1193 EKtot = 27.4287 EPtot = -102.5480
- BOND = 3.8049 ANGLE = 18.8479 DIHED = 29.6265
- 1-4 NB = 6.5405 1-4 EEL = 119.4684 VDWAALS = 2.5256
- EELEC = -283.3618 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.827698 0.593181 1.959463
- | RE_POSITION Moving by 0.583870 0.832007 -0.520292
- | RE_POSITION Moving by -1.378306 2.141609 0.291246
- | RE_POSITION Moving by -1.333891 0.713436 0.237433
- | RE_POSITION Moving by 1.714858 -1.578687 1.850644
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 413.56 PRESS = 0.0
- Etot = -59.9496 EKtot = 37.8037 EPtot = -97.7533
- BOND = 4.3035 ANGLE = 22.8842 DIHED = 32.2579
- 1-4 NB = 6.9912 1-4 EEL = 128.2067 VDWAALS = -3.5505
- EELEC = -288.8464 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.791169 -0.970780 1.461448
- | RE_POSITION Moving by -0.131081 -0.921112 -3.708200
- | RE_POSITION Moving by -2.428574 -0.146049 -1.202885
- | RE_POSITION Moving by -1.331426 0.089896 0.285855
- | RE_POSITION Moving by 1.011631 -0.306791 2.105946
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 264.37 PRESS = 0.0
- Etot = -76.5319 EKtot = 24.1666 EPtot = -100.6985
- BOND = 8.3059 ANGLE = 17.2263 DIHED = 34.8376
- 1-4 NB = 6.5172 1-4 EEL = 123.8677 VDWAALS = 0.7827
- EELEC = -292.2359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.143603 -2.519146 0.737153
- | RE_POSITION Moving by 1.609925 -0.518033 -0.817437
- | RE_POSITION Moving by -0.060456 -1.639686 1.104845
- | RE_POSITION Moving by 0.263431 -1.593571 1.176667
- | RE_POSITION Moving by -2.556627 0.551066 -0.118030
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 247.66 PRESS = 0.0
- Etot = -74.7091 EKtot = 22.6390 EPtot = -97.3481
- BOND = 5.4851 ANGLE = 17.8941 DIHED = 34.6978
- 1-4 NB = 7.0493 1-4 EEL = 121.4016 VDWAALS = 2.6378
- EELEC = -286.5137 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.738539 -0.244270 0.747279
- | RE_POSITION Moving by 0.034957 -0.752781 1.882988
- | RE_POSITION Moving by -0.989372 1.903325 1.629563
- | RE_POSITION Moving by -0.809840 -0.630454 1.921629
- | RE_POSITION Moving by -0.728422 0.577850 3.718504
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 305.75 PRESS = 0.0
- Etot = -67.0296 EKtot = 27.9485 EPtot = -94.9780
- BOND = 5.2487 ANGLE = 21.5472 DIHED = 34.3404
- 1-4 NB = 9.3025 1-4 EEL = 135.5514 VDWAALS = 2.3600
- EELEC = -303.3281 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.241111 -1.130365 1.385993
- | RE_POSITION Moving by 0.207471 1.757673 -0.366658
- | RE_POSITION Moving by -2.311013 -0.881780 -1.292686
- | RE_POSITION Moving by 2.601392 -1.351924 -0.124759
- | RE_POSITION Moving by 2.828003 -1.555778 -0.628196
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 362.79 PRESS = 0.0
- Etot = -69.1453 EKtot = 33.1629 EPtot = -102.3081
- BOND = 2.1662 ANGLE = 23.6512 DIHED = 28.8553
- 1-4 NB = 8.2561 1-4 EEL = 125.3898 VDWAALS = 2.1514
- EELEC = -292.7781 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.484267 1.021223 -1.696524
- | RE_POSITION Moving by 4.393737 -0.728558 1.212838
- | RE_POSITION Moving by 0.472984 -0.471537 -2.707181
- | RE_POSITION Moving by -2.459607 -3.077748 -0.370946
- | RE_POSITION Moving by -2.182245 -0.075634 2.345946
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 392.99 PRESS = 0.0
- Etot = -64.5284 EKtot = 35.9239 EPtot = -100.4523
- BOND = 5.0418 ANGLE = 20.4209 DIHED = 27.8341
- 1-4 NB = 8.7510 1-4 EEL = 127.1387 VDWAALS = 3.4663
- EELEC = -293.1052 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.231765 1.414155 -1.931848
- | RE_POSITION Moving by 1.541349 -0.322704 0.144432
- | RE_POSITION Moving by -1.064088 1.728507 -1.605100
- | RE_POSITION Moving by -0.957296 -0.041726 -0.902580
- | RE_POSITION Moving by -2.314001 0.743590 2.185624
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 364.36 PRESS = 0.0
- Etot = -63.9857 EKtot = 33.3062 EPtot = -97.2919
- BOND = 4.9897 ANGLE = 18.9394 DIHED = 30.7258
- 1-4 NB = 5.2560 1-4 EEL = 124.9189 VDWAALS = -1.1273
- EELEC = -280.9943 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.459285 -1.073982 -0.912056
- | RE_POSITION Moving by 1.780452 -0.192044 -0.607851
- | RE_POSITION Moving by -0.450084 0.672245 0.592931
- | RE_POSITION Moving by -0.021598 -0.733713 0.815564
- | RE_POSITION Moving by 0.314672 -1.809771 -0.392895
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 250.10 PRESS = 0.0
- Etot = -85.2635 EKtot = 22.8615 EPtot = -108.1250
- BOND = 4.6634 ANGLE = 11.5440 DIHED = 31.8907
- 1-4 NB = 5.8164 1-4 EEL = 125.0258 VDWAALS = 4.0440
- EELEC = -291.1094 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.626302 0.688977 -0.089348
- | RE_POSITION Moving by 1.241706 0.602499 2.135886
- | RE_POSITION Moving by 1.446191 0.134632 -0.712237
- | RE_POSITION Moving by -0.060682 0.097655 -1.400551
- | RE_POSITION Moving by -2.017674 1.551870 2.968328
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 314.38 PRESS = 0.0
- Etot = -72.6299 EKtot = 28.7374 EPtot = -101.3673
- BOND = 3.7873 ANGLE = 21.2520 DIHED = 35.7636
- 1-4 NB = 6.1036 1-4 EEL = 130.1513 VDWAALS = -1.5206
- EELEC = -296.9043 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.916640 -1.805162 -1.920170
- | RE_POSITION Moving by -1.497781 -1.037443 0.960665
- | RE_POSITION Moving by -2.655883 -0.340915 -0.440557
- | RE_POSITION Moving by -1.304848 3.247881 -1.020602
- | RE_POSITION Moving by -1.045366 1.323446 -2.344002
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 268.10 PRESS = 0.0
- Etot = -78.9853 EKtot = 24.5072 EPtot = -103.4925
- BOND = 6.9141 ANGLE = 16.2732 DIHED = 31.3906
- 1-4 NB = 5.7806 1-4 EEL = 128.1779 VDWAALS = 4.2639
- EELEC = -296.2928 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.018551 3.781794 0.820675
- | RE_POSITION Moving by -3.915075 -0.232911 -0.044677
- | RE_POSITION Moving by -1.077802 0.912902 -1.870362
- | RE_POSITION Moving by 2.046665 1.392850 -2.846074
- | RE_POSITION Moving by -1.733325 1.072998 -4.071571
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 272.25 PRESS = 0.0
- Etot = -73.8456 EKtot = 24.8862 EPtot = -98.7318
- BOND = 7.8707 ANGLE = 18.7907 DIHED = 31.9306
- 1-4 NB = 6.5456 1-4 EEL = 130.0336 VDWAALS = -1.3815
- EELEC = -292.5216 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.418390 -1.256725 0.494131
- | RE_POSITION Moving by -2.252915 1.800575 0.513447
- | RE_POSITION Moving by -1.070820 1.165805 -2.504455
- | RE_POSITION Moving by -0.666497 -0.507615 -0.087413
- | RE_POSITION Moving by -0.399677 2.692446 -2.601943
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 272.03 PRESS = 0.0
- Etot = -74.4908 EKtot = 24.8660 EPtot = -99.3569
- BOND = 4.5177 ANGLE = 16.9320 DIHED = 32.4207
- 1-4 NB = 5.8757 1-4 EEL = 128.4491 VDWAALS = 2.9513
- EELEC = -290.5034 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.750580 0.940301 -0.343424
- | RE_POSITION Moving by -1.728464 -1.921414 1.208064
- | RE_POSITION Moving by -2.044326 -0.041963 -0.806218
- | RE_POSITION Moving by 0.319418 1.196803 -1.494112
- | RE_POSITION Moving by 0.050657 0.723047 -0.359257
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 276.89 PRESS = 0.0
- Etot = -80.8676 EKtot = 25.3109 EPtot = -106.1785
- BOND = 4.4740 ANGLE = 17.0585 DIHED = 37.0344
- 1-4 NB = 5.5659 1-4 EEL = 130.1350 VDWAALS = 1.2972
- EELEC = -301.7435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.610900 0.229615 0.459881
- | RE_POSITION Moving by -3.437153 -0.056877 0.912443
- | RE_POSITION Moving by -1.835308 -1.313193 -0.809681
- | RE_POSITION Moving by -1.351414 -1.945868 0.600378
- | RE_POSITION Moving by -0.603106 -0.328284 0.118651
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 353.56 PRESS = 0.0
- Etot = -68.6509 EKtot = 32.3190 EPtot = -100.9699
- BOND = 4.6397 ANGLE = 18.9050 DIHED = 30.9703
- 1-4 NB = 5.6033 1-4 EEL = 123.2147 VDWAALS = -1.4310
- EELEC = -282.8719 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.122759 -2.355599 -3.033840
- | RE_POSITION Moving by 2.832593 -0.013990 -2.985586
- | RE_POSITION Moving by 3.380914 -0.759725 -2.204940
- | RE_POSITION Moving by -0.567864 1.554376 -1.221560
- | RE_POSITION Moving by -2.906498 1.176868 -0.634879
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 248.63 PRESS = 0.0
- Etot = -79.9482 EKtot = 22.7279 EPtot = -102.6761
- BOND = 5.2007 ANGLE = 16.9703 DIHED = 30.2060
- 1-4 NB = 8.3877 1-4 EEL = 122.2087 VDWAALS = 1.0196
- EELEC = -286.6691 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.266553 1.430891 1.030394
- | RE_POSITION Moving by -0.344989 1.245594 2.348519
- | RE_POSITION Moving by -0.002302 1.119826 2.637544
- | RE_POSITION Moving by -0.700384 -0.605032 0.627845
- | RE_POSITION Moving by -0.407920 1.226836 1.279952
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 351.98 PRESS = 0.0
- Etot = -65.4036 EKtot = 32.1751 EPtot = -97.5787
- BOND = 6.4114 ANGLE = 18.4715 DIHED = 28.3774
- 1-4 NB = 7.2670 1-4 EEL = 121.4431 VDWAALS = 3.0093
- EELEC = -282.5583 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.966778 1.067435 2.716402
- | RE_POSITION Moving by 2.162047 -0.038514 0.653290
- | RE_POSITION Moving by 2.052424 -1.868403 -0.156272
- | RE_POSITION Moving by 2.303482 -0.098455 1.840669
- | RE_POSITION Moving by 0.794118 -0.490878 1.225943
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 347.88 PRESS = 0.0
- Etot = -71.6442 EKtot = 31.8000 EPtot = -103.4441
- BOND = 3.7558 ANGLE = 15.2808 DIHED = 31.2622
- 1-4 NB = 8.3332 1-4 EEL = 118.8031 VDWAALS = 4.1671
- EELEC = -285.0463 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.901981 -1.141125 2.587380
- | RE_POSITION Moving by 0.255014 0.597256 0.686464
- | RE_POSITION Moving by 2.291732 -2.087786 -1.327765
- | RE_POSITION Moving by 1.765806 2.626337 -1.306183
- | RE_POSITION Moving by 1.236389 -1.475357 -0.448560
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 388.97 PRESS = 0.0
- Etot = -65.0636 EKtot = 35.5557 EPtot = -100.6193
- BOND = 6.2910 ANGLE = 17.7055 DIHED = 30.6089
- 1-4 NB = 5.2176 1-4 EEL = 130.9728 VDWAALS = -1.9068
- EELEC = -289.5083 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.605243 -1.244287 2.024395
- | RE_POSITION Moving by -2.680477 -0.615892 1.481052
- | RE_POSITION Moving by -0.082055 0.945659 -1.390387
- | RE_POSITION Moving by -1.247141 2.550553 2.341230
- | RE_POSITION Moving by -0.250531 2.810050 1.679361
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 341.43 PRESS = 0.0
- Etot = -61.7438 EKtot = 31.2107 EPtot = -92.9544
- BOND = 5.0165 ANGLE = 19.8228 DIHED = 38.1984
- 1-4 NB = 8.7459 1-4 EEL = 128.9608 VDWAALS = 1.1435
- EELEC = -294.8424 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.029541 0.306066 1.243514
- | RE_POSITION Moving by -1.953636 0.473747 -0.388351
- | RE_POSITION Moving by -2.049111 1.777385 2.591078
- | RE_POSITION Moving by -1.009086 1.337189 1.031919
- | RE_POSITION Moving by 1.725855 -1.659134 0.705826
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 267.28 PRESS = 0.0
- Etot = -73.8181 EKtot = 24.4322 EPtot = -98.2503
- BOND = 6.1155 ANGLE = 18.3067 DIHED = 33.1441
- 1-4 NB = 5.8017 1-4 EEL = 121.7905 VDWAALS = 5.3538
- EELEC = -288.7627 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.880585 1.752942 0.982772
- | RE_POSITION Moving by -0.491687 1.928057 -1.149564
- | RE_POSITION Moving by 2.276593 -0.805404 -0.691066
- | RE_POSITION Moving by -0.955888 -0.625795 -1.278728
- | RE_POSITION Moving by 0.217593 -1.627024 1.221529
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 383.58 PRESS = 0.0
- Etot = -70.2036 EKtot = 35.0630 EPtot = -105.2666
- BOND = 6.5929 ANGLE = 12.9792 DIHED = 31.7164
- 1-4 NB = 6.7483 1-4 EEL = 125.6827 VDWAALS = -2.8540
- EELEC = -286.1320 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.986822 -1.236768 2.182941
- | RE_POSITION Moving by -1.201658 0.234781 0.907231
- | RE_POSITION Moving by -0.818231 -0.164635 3.169443
- | RE_POSITION Moving by 0.263644 2.882837 1.619065
- | RE_POSITION Moving by 1.042373 1.783697 0.442610
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 298.51 PRESS = 0.0
- Etot = -71.2941 EKtot = 27.2867 EPtot = -98.5807
- BOND = 6.0170 ANGLE = 18.0064 DIHED = 34.7276
- 1-4 NB = 7.0107 1-4 EEL = 114.2501 VDWAALS = 3.8087
- EELEC = -282.4012 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.246509 -0.555640 1.624168
- | RE_POSITION Moving by 0.643397 -6.568939 -1.480344
- | RE_POSITION Moving by 0.620365 -0.983636 -0.356589
- | RE_POSITION Moving by -1.394157 0.149933 -0.604264
- | RE_POSITION Moving by 0.936510 -2.381537 -0.240003
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 340.55 PRESS = 0.0
- Etot = -70.1233 EKtot = 31.1300 EPtot = -101.2533
- BOND = 8.0008 ANGLE = 14.0023 DIHED = 29.0987
- 1-4 NB = 7.9808 1-4 EEL = 130.1734 VDWAALS = 2.3910
- EELEC = -292.9002 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.279458 -0.195570 -1.323643
- | RE_POSITION Moving by 5.802090 0.607294 -0.665145
- | RE_POSITION Moving by 1.104902 0.484394 0.204726
- | RE_POSITION Moving by 0.219571 -1.005645 2.793191
- | RE_POSITION Moving by -0.655801 -0.275812 1.810271
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 339.98 PRESS = 0.0
- Etot = -69.2495 EKtot = 31.0782 EPtot = -100.3277
- BOND = 6.4152 ANGLE = 19.8346 DIHED = 28.2302
- 1-4 NB = 6.3282 1-4 EEL = 129.1555 VDWAALS = 1.9382
- EELEC = -292.2297 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.146667 -0.999523 1.681568
- | RE_POSITION Moving by 0.100414 -2.686653 1.676580
- | RE_POSITION Moving by -0.195926 -2.717262 -0.285995
- | RE_POSITION Moving by 0.652542 0.042970 -2.119310
- | RE_POSITION Moving by 0.794114 -2.255843 1.624859
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 244.60 PRESS = 0.0
- Etot = -82.2471 EKtot = 22.3592 EPtot = -104.6064
- BOND = 6.7605 ANGLE = 19.0743 DIHED = 28.0047
- 1-4 NB = 6.1697 1-4 EEL = 119.6201 VDWAALS = -0.0469
- EELEC = -284.1887 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.327036 1.656232 -1.197661
- | RE_POSITION Moving by -0.824018 1.077087 -0.033738
- | RE_POSITION Moving by -1.902048 -0.557425 0.299133
- | RE_POSITION Moving by -0.126062 -0.469709 1.813487
- | RE_POSITION Moving by -2.566302 0.553824 -0.039472
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 312.27 PRESS = 0.0
- Etot = -67.2868 EKtot = 28.5452 EPtot = -95.8320
- BOND = 5.3305 ANGLE = 17.9426 DIHED = 33.1993
- 1-4 NB = 5.3056 1-4 EEL = 123.8478 VDWAALS = 1.6593
- EELEC = -283.1172 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.510616 2.026576 -0.774397
- | RE_POSITION Moving by -0.564380 1.421065 -0.805952
- | RE_POSITION Moving by -0.890124 -0.203724 0.095723
- | RE_POSITION Moving by -1.368305 -0.497486 1.201897
- | RE_POSITION Moving by -2.503385 -1.002986 -2.157891
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 261.57 PRESS = 0.0
- Etot = -70.8246 EKtot = 23.9104 EPtot = -94.7350
- BOND = 5.9395 ANGLE = 26.1249 DIHED = 32.5942
- 1-4 NB = 7.2084 1-4 EEL = 122.5129 VDWAALS = 0.6159
- EELEC = -289.7310 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.130046 0.296645 -0.774284
- | RE_POSITION Moving by -0.178690 -1.130354 0.864614
- | RE_POSITION Moving by -0.119978 0.800420 0.741700
- | RE_POSITION Moving by -0.044958 0.191908 0.121196
- | RE_POSITION Moving by -0.780134 -1.923274 0.699191
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 247.29 PRESS = 0.0
- Etot = -78.0579 EKtot = 22.6049 EPtot = -100.6628
- BOND = 6.6436 ANGLE = 19.9525 DIHED = 30.0874
- 1-4 NB = 7.6005 1-4 EEL = 123.2631 VDWAALS = -0.8027
- EELEC = -287.4073 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.722326 -0.724309 1.146110
- | RE_POSITION Moving by 1.912697 -1.250636 -0.681556
- | RE_POSITION Moving by 0.153142 -0.461638 0.956424
- | RE_POSITION Moving by -1.358809 -1.075828 -0.617636
- | RE_POSITION Moving by 0.168034 -2.262075 -0.212520
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 302.91 PRESS = 0.0
- Etot = -77.4533 EKtot = 27.6889 EPtot = -105.1422
- BOND = 3.1912 ANGLE = 16.8044 DIHED = 33.1554
- 1-4 NB = 5.3440 1-4 EEL = 120.9340 VDWAALS = 1.5059
- EELEC = -286.0771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.510692 -2.245395 -2.149641
- | RE_POSITION Moving by 1.098430 0.976671 -1.692379
- | RE_POSITION Moving by -2.121684 -1.853877 -1.218736
- | RE_POSITION Moving by 0.479300 -0.206854 -0.002690
- | RE_POSITION Moving by -1.557941 0.221494 -1.108601
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 268.67 PRESS = 0.0
- Etot = -69.0541 EKtot = 24.5597 EPtot = -93.6138
- BOND = 9.0548 ANGLE = 22.2040 DIHED = 31.0476
- 1-4 NB = 9.4229 1-4 EEL = 125.2686 VDWAALS = -0.6431
- EELEC = -289.9687 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.966461 0.136961 0.381956
- | RE_POSITION Moving by -0.396174 0.165035 1.334699
- | RE_POSITION Moving by -0.279765 -0.065635 -0.275902
- | RE_POSITION Moving by -3.133010 0.555881 -0.922632
- | RE_POSITION Moving by 0.552967 0.659049 -0.445210
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 281.72 PRESS = 0.0
- Etot = -70.7928 EKtot = 25.7526 EPtot = -96.5454
- BOND = 7.9500 ANGLE = 23.5348 DIHED = 33.7265
- 1-4 NB = 5.7801 1-4 EEL = 120.8739 VDWAALS = 5.5685
- EELEC = -293.9793 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.275752 -0.146448 -0.369993
- | RE_POSITION Moving by -0.968347 -0.172674 -2.170925
- | RE_POSITION Moving by 1.047906 -0.089733 -1.753472
- | RE_POSITION Moving by -0.594541 0.282752 0.408898
- | RE_POSITION Moving by -0.537103 -0.825756 3.267831
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 285.02 PRESS = 0.0
- Etot = -78.3046 EKtot = 26.0538 EPtot = -104.3584
- BOND = 4.0163 ANGLE = 17.9791 DIHED = 30.2821
- 1-4 NB = 6.3935 1-4 EEL = 124.9477 VDWAALS = -0.7635
- EELEC = -287.2136 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.022587 1.094364 0.414935
- | RE_POSITION Moving by -2.275366 1.130306 -0.393286
- | RE_POSITION Moving by 2.021597 -0.674893 -0.298290
- | RE_POSITION Moving by -0.458749 1.445779 0.880178
- | RE_POSITION Moving by 0.381103 0.286700 0.671017
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 315.32 PRESS = 0.0
- Etot = -64.9281 EKtot = 28.8234 EPtot = -93.7515
- BOND = 7.3129 ANGLE = 18.6202 DIHED = 30.5828
- 1-4 NB = 6.8423 1-4 EEL = 127.3503 VDWAALS = -2.3260
- EELEC = -282.1338 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.197404 0.472077 1.157913
- | RE_POSITION Moving by 2.537060 1.740984 1.397895
- | RE_POSITION Moving by 2.348201 -1.588402 -2.190624
- | RE_POSITION Moving by 2.102714 -0.816793 -1.936246
- | RE_POSITION Moving by 1.580709 0.743073 -1.861975
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 254.96 PRESS = 0.0
- Etot = -81.0498 EKtot = 23.3058 EPtot = -104.3557
- BOND = 4.2862 ANGLE = 14.5359 DIHED = 31.1490
- 1-4 NB = 7.7087 1-4 EEL = 128.8602 VDWAALS = -1.6225
- EELEC = -289.2732 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.419285 0.814957 0.097332
- | RE_POSITION Moving by -0.958614 1.339521 -1.733806
- | RE_POSITION Moving by -1.437709 3.011379 -2.770155
- | RE_POSITION Moving by -0.099619 -0.248752 -4.783129
- | RE_POSITION Moving by 0.816682 -0.587701 0.098906
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 299.34 PRESS = 0.0
- Etot = -68.5139 EKtot = 27.3625 EPtot = -95.8763
- BOND = 7.1477 ANGLE = 22.1285 DIHED = 33.1480
- 1-4 NB = 5.6963 1-4 EEL = 132.8580 VDWAALS = -1.1019
- EELEC = -295.7530 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.632369 2.215232 -3.077727
- | RE_POSITION Moving by 1.447406 1.212939 -2.020436
- | RE_POSITION Moving by -1.306947 2.151885 -1.397597
- | RE_POSITION Moving by -1.406389 2.140942 0.146952
- | RE_POSITION Moving by 1.093079 0.703850 1.484325
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 336.26 PRESS = 0.0
- Etot = -65.9701 EKtot = 30.7375 EPtot = -96.7076
- BOND = 4.2169 ANGLE = 20.9684 DIHED = 30.2223
- 1-4 NB = 6.0037 1-4 EEL = 120.9163 VDWAALS = -1.7583
- EELEC = -277.2768 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.873610 -0.341266 1.062607
- | RE_POSITION Moving by -0.475566 -0.914000 0.349398
- | RE_POSITION Moving by -1.442781 0.165159 1.696560
- | RE_POSITION Moving by -1.032266 0.456157 -0.006568
- | RE_POSITION Moving by -1.031021 2.375426 -1.576153
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 371.69 PRESS = 0.0
- Etot = -61.8343 EKtot = 33.9763 EPtot = -95.8106
- BOND = 6.7976 ANGLE = 23.2927 DIHED = 30.7015
- 1-4 NB = 9.1174 1-4 EEL = 124.9117 VDWAALS = 2.9785
- EELEC = -293.6099 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.453254 1.320367 -0.336807
- | RE_POSITION Moving by -2.708843 -0.324952 -2.743021
- | RE_POSITION Moving by 0.483392 0.039555 0.595214
- | RE_POSITION Moving by -1.286521 0.946619 0.687928
- | RE_POSITION Moving by -0.996732 0.758955 2.787723
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 283.15 PRESS = 0.0
- Etot = -76.4667 EKtot = 25.8831 EPtot = -102.3499
- BOND = 5.3436 ANGLE = 13.3672 DIHED = 31.2246
- 1-4 NB = 4.6188 1-4 EEL = 124.3798 VDWAALS = 3.2724
- EELEC = -284.5564 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.087831 0.254080 1.783833
- | RE_POSITION Moving by 3.611925 -1.989244 0.657285
- | RE_POSITION Moving by 0.720340 2.352012 1.258800
- | RE_POSITION Moving by -2.168377 0.573066 1.170252
- | RE_POSITION Moving by -1.528001 -0.255826 -1.794300
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 224.52 PRESS = 0.0
- Etot = -80.1072 EKtot = 20.5234 EPtot = -100.6306
- BOND = 5.0751 ANGLE = 19.4962 DIHED = 34.7797
- 1-4 NB = 5.7452 1-4 EEL = 114.6604 VDWAALS = -0.5510
- EELEC = -279.8361 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.287804 0.703273 0.228704
- | RE_POSITION Moving by -2.176345 0.871676 1.784168
- | RE_POSITION Moving by -0.729754 -0.020414 -0.236405
- | RE_POSITION Moving by -1.989480 2.327001 -1.007950
- | RE_POSITION Moving by 0.597202 1.537610 1.836116
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 355.60 PRESS = 0.0
- Etot = -70.3322 EKtot = 32.5055 EPtot = -102.8377
- BOND = 7.4306 ANGLE = 14.7886 DIHED = 31.6659
- 1-4 NB = 6.5270 1-4 EEL = 127.8126 VDWAALS = 1.8769
- EELEC = -292.9394 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.789362 0.810369 -0.129192
- | RE_POSITION Moving by 0.581552 0.884488 -0.163624
- | RE_POSITION Moving by 3.258646 0.176174 -0.669891
- | RE_POSITION Moving by 1.442735 2.499223 0.743630
- | RE_POSITION Moving by -1.009395 0.643579 -0.046302
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 235.40 PRESS = 0.0
- Etot = -81.0577 EKtot = 21.5185 EPtot = -102.5762
- BOND = 7.3511 ANGLE = 14.5116 DIHED = 35.3430
- 1-4 NB = 5.6483 1-4 EEL = 115.9930 VDWAALS = 2.6561
- EELEC = -284.0793 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.871524 -3.162228 -1.813588
- | RE_POSITION Moving by -0.250419 -0.052950 -0.760480
- | RE_POSITION Moving by 0.252665 0.042939 1.225272
- | RE_POSITION Moving by -1.861827 3.233805 1.821127
- | RE_POSITION Moving by -1.165787 0.867607 -2.146956
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 342.52 PRESS = 0.0
- Etot = -70.7378 EKtot = 31.3103 EPtot = -102.0481
- BOND = 7.2147 ANGLE = 17.2247 DIHED = 32.6868
- 1-4 NB = 4.9988 1-4 EEL = 119.1753 VDWAALS = 1.6416
- EELEC = -284.9900 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.971695 -1.588826 -0.560531
- | RE_POSITION Moving by -0.418711 -2.699172 -2.125602
- | RE_POSITION Moving by 0.008944 -1.630636 0.620191
- | RE_POSITION Moving by -0.995293 -3.119742 2.901514
- | RE_POSITION Moving by -3.206250 -0.764740 2.996360
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 251.11 PRESS = 0.0
- Etot = -76.1516 EKtot = 22.9545 EPtot = -99.1061
- BOND = 4.0359 ANGLE = 18.7815 DIHED = 29.2606
- 1-4 NB = 5.6724 1-4 EEL = 124.0347 VDWAALS = 7.0805
- EELEC = -287.9717 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.954480 -0.888077 1.557611
- | RE_POSITION Moving by -1.029804 -1.859424 1.078891
- | RE_POSITION Moving by 2.283053 -1.458944 -0.278046
- | RE_POSITION Moving by 0.885191 -2.572587 -2.020165
- | RE_POSITION Moving by -0.244360 -1.960030 2.691850
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 361.88 PRESS = 0.0
- Etot = -66.2202 EKtot = 33.0800 EPtot = -99.3002
- BOND = 11.9145 ANGLE = 13.2683 DIHED = 32.3463
- 1-4 NB = 9.4412 1-4 EEL = 132.4630 VDWAALS = -2.6736
- EELEC = -296.0600 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.945201 1.339114 -2.784259
- | RE_POSITION Moving by 0.392663 -1.137511 -0.179169
- | RE_POSITION Moving by 1.415218 -0.190773 0.910465
- | RE_POSITION Moving by 0.238101 -0.019722 -0.979611
- | RE_POSITION Moving by 1.000358 3.716461 -1.420309
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 258.88 PRESS = 0.0
- Etot = -73.2501 EKtot = 23.6646 EPtot = -96.9148
- BOND = 5.9686 ANGLE = 20.4842 DIHED = 32.1069
- 1-4 NB = 8.7482 1-4 EEL = 131.0416 VDWAALS = 0.8933
- EELEC = -296.1575 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.520934 3.231034 -0.513224
- | RE_POSITION Moving by 2.204037 1.988881 1.141783
- | RE_POSITION Moving by -0.708412 0.448296 -2.101723
- | RE_POSITION Moving by 0.373232 -0.227788 -1.234949
- | RE_POSITION Moving by 0.040969 -0.217738 1.165200
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 241.93 PRESS = 0.0
- Etot = -80.3519 EKtot = 22.1153 EPtot = -102.4672
- BOND = 5.7940 ANGLE = 15.5354 DIHED = 35.1856
- 1-4 NB = 5.2830 1-4 EEL = 127.7137 VDWAALS = -0.4763
- EELEC = -291.5024 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.519594 -1.287779 0.975949
- | RE_POSITION Moving by 0.880538 1.174784 -1.559328
- | RE_POSITION Moving by -0.649980 -0.525595 1.231794
- | RE_POSITION Moving by 1.626533 0.203803 -1.354663
- | RE_POSITION Moving by 0.547388 -3.116454 0.086171
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 351.18 PRESS = 0.0
- Etot = -66.3502 EKtot = 32.1019 EPtot = -98.4520
- BOND = 8.9877 ANGLE = 20.5261 DIHED = 29.4009
- 1-4 NB = 4.9947 1-4 EEL = 117.4457 VDWAALS = 0.1972
- EELEC = -280.0042 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.510404 0.498456 -0.191987
- | RE_POSITION Moving by 3.424043 0.448841 0.021453
- | RE_POSITION Moving by -0.235360 3.179121 -1.987341
- | RE_POSITION Moving by -1.429625 1.644437 -0.077968
- | RE_POSITION Moving by -0.335271 -0.250076 1.546299
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 234.87 PRESS = 0.0
- Etot = -75.7293 EKtot = 21.4694 EPtot = -97.1986
- BOND = 8.4089 ANGLE = 17.7586 DIHED = 31.0820
- 1-4 NB = 6.6367 1-4 EEL = 126.2249 VDWAALS = -1.9864
- EELEC = -285.3234 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.617608 0.029012 3.112256
- | RE_POSITION Moving by -1.603628 0.770406 0.956126
- | RE_POSITION Moving by -1.817504 1.112761 -1.805355
- | RE_POSITION Moving by 0.359051 -0.307257 -0.008524
- | RE_POSITION Moving by 0.595859 -2.440145 3.314615
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 259.52 PRESS = 0.0
- Etot = -71.9867 EKtot = 23.7229 EPtot = -95.7096
- BOND = 5.7197 ANGLE = 19.5683 DIHED = 32.3365
- 1-4 NB = 7.8057 1-4 EEL = 121.5195 VDWAALS = 0.2355
- EELEC = -282.8948 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.586830 -0.806625 0.193462
- | RE_POSITION Moving by 1.058064 1.375411 -1.552266
- | RE_POSITION Moving by -0.438898 -0.438967 1.645959
- | RE_POSITION Moving by -1.601218 -0.533225 0.050620
- | RE_POSITION Moving by -0.751285 0.329702 0.346978
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 323.83 PRESS = 0.0
- Etot = -69.2993 EKtot = 29.6016 EPtot = -98.9009
- BOND = 8.9067 ANGLE = 20.6611 DIHED = 32.6063
- 1-4 NB = 4.9317 1-4 EEL = 121.9927 VDWAALS = 0.8331
- EELEC = -288.8325 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.856772 2.809436 -1.984465
- | RE_POSITION Moving by -1.828916 0.602670 -1.079812
- | RE_POSITION Moving by 0.993605 -1.020710 1.200313
- | RE_POSITION Moving by 0.897506 -1.207978 2.604693
- | RE_POSITION Moving by 1.388897 -1.020758 0.145415
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 278.32 PRESS = 0.0
- Etot = -72.9853 EKtot = 25.4416 EPtot = -98.4269
- BOND = 8.2842 ANGLE = 18.6908 DIHED = 35.0664
- 1-4 NB = 8.1844 1-4 EEL = 128.2191 VDWAALS = 2.9787
- EELEC = -299.8505 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.570040 0.257364 1.265757
- | RE_POSITION Moving by -0.770387 0.224247 0.833638
- | RE_POSITION Moving by -2.081893 -1.364818 -1.318230
- | RE_POSITION Moving by -0.644359 -1.201810 0.690494
- | RE_POSITION Moving by 0.704794 -1.525002 0.192256
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 322.39 PRESS = 0.0
- Etot = -77.3459 EKtot = 29.4700 EPtot = -106.8159
- BOND = 3.4356 ANGLE = 16.2113 DIHED = 33.2599
- 1-4 NB = 6.8654 1-4 EEL = 119.3133 VDWAALS = 4.8820
- EELEC = -290.7834 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.139721 -0.776439 2.243352
- | RE_POSITION Moving by 2.880310 -0.211439 0.458720
- | RE_POSITION Moving by -0.427669 -0.391678 -0.508683
- | RE_POSITION Moving by 0.038672 -0.934487 0.114548
- | RE_POSITION Moving by 0.968090 -0.678242 0.707435
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 272.96 PRESS = 0.0
- Etot = -78.2358 EKtot = 24.9513 EPtot = -103.1871
- BOND = 6.7671 ANGLE = 11.4175 DIHED = 34.7886
- 1-4 NB = 9.9452 1-4 EEL = 123.4292 VDWAALS = 0.1500
- EELEC = -289.6847 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.225131 1.777934 -1.357356
- | RE_POSITION Moving by -1.867524 1.366311 0.583512
- | RE_POSITION Moving by -3.535829 2.122333 0.052013
- | RE_POSITION Moving by 1.174736 -1.868765 -0.949005
- | RE_POSITION Moving by -1.064656 -2.963819 1.579897
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 305.71 PRESS = 0.0
- Etot = -77.2007 EKtot = 27.9455 EPtot = -105.1461
- BOND = 3.0849 ANGLE = 18.7484 DIHED = 31.3950
- 1-4 NB = 7.1912 1-4 EEL = 128.6472 VDWAALS = 1.9230
- EELEC = -296.1358 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.583872 -0.400469 0.385277
- | RE_POSITION Moving by -2.257279 -2.194045 2.774810
- | RE_POSITION Moving by 2.384562 0.934536 0.756458
- | RE_POSITION Moving by -0.584110 0.933692 -0.377309
- | RE_POSITION Moving by -0.562773 -2.644358 -1.989276
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 264.60 PRESS = 0.0
- Etot = -74.4849 EKtot = 24.1877 EPtot = -98.6726
- BOND = 7.4558 ANGLE = 20.8333 DIHED = 29.3969
- 1-4 NB = 5.5000 1-4 EEL = 122.8481 VDWAALS = 1.2564
- EELEC = -285.9631 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.084726 -0.957823 -0.222689
- | RE_POSITION Moving by 0.210542 -0.613483 1.684440
- | RE_POSITION Moving by -0.236750 2.185123 -0.252891
- | RE_POSITION Moving by 0.185208 -1.219094 -2.359777
- | RE_POSITION Moving by 0.452840 -1.467404 -0.929335
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 303.56 PRESS = 0.0
- Etot = -68.7161 EKtot = 27.7488 EPtot = -96.4649
- BOND = 7.5331 ANGLE = 19.0073 DIHED = 34.1250
- 1-4 NB = 8.6970 1-4 EEL = 122.1239 VDWAALS = -1.2945
- EELEC = -286.6568 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.190541 -1.207342 0.000677
- | RE_POSITION Moving by -2.269156 1.223395 0.648780
- | RE_POSITION Moving by -0.163475 -0.336295 1.992529
- | RE_POSITION Moving by 2.534975 0.912032 1.027782
- | RE_POSITION Moving by 0.349709 -0.174644 -0.542596
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 286.65 PRESS = 0.0
- Etot = -68.3566 EKtot = 26.2030 EPtot = -94.5596
- BOND = 7.9451 ANGLE = 21.6827 DIHED = 31.1000
- 1-4 NB = 7.7936 1-4 EEL = 125.5282 VDWAALS = -3.5625
- EELEC = -285.0468 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.774575 -0.259317 -1.984063
- | RE_POSITION Moving by -0.893983 0.166891 0.937549
- | RE_POSITION Moving by -0.947267 0.087765 0.563142
- | RE_POSITION Moving by -2.682113 0.003805 -1.034549
- | RE_POSITION Moving by -1.082657 1.572570 1.596598
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 274.24 PRESS = 0.0
- Etot = -68.7661 EKtot = 25.0689 EPtot = -93.8350
- BOND = 6.0534 ANGLE = 20.6892 DIHED = 32.7593
- 1-4 NB = 5.7718 1-4 EEL = 115.9403 VDWAALS = 2.4184
- EELEC = -277.4675 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.979923 0.131102 2.574864
- | RE_POSITION Moving by -0.392066 0.016976 0.870853
- | RE_POSITION Moving by -0.676626 2.402383 -1.645781
- | RE_POSITION Moving by 0.765734 -1.095791 -1.333677
- | RE_POSITION Moving by -0.699098 0.554645 -0.304089
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 336.36 PRESS = 0.0
- Etot = -68.8594 EKtot = 30.7467 EPtot = -99.6061
- BOND = 7.6012 ANGLE = 18.3557 DIHED = 32.7752
- 1-4 NB = 6.4742 1-4 EEL = 120.1662 VDWAALS = 1.2123
- EELEC = -286.1909 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.175919 -0.751447 -3.124069
- | RE_POSITION Moving by -0.441662 1.495609 -2.590316
- | RE_POSITION Moving by 1.297385 -0.299825 -0.651432
- | RE_POSITION Moving by 0.652577 0.030801 -1.534589
- | RE_POSITION Moving by -0.845860 2.457110 -0.461663
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 311.12 PRESS = 0.0
- Etot = -71.9346 EKtot = 28.4397 EPtot = -100.3743
- BOND = 4.4510 ANGLE = 21.8718 DIHED = 33.3207
- 1-4 NB = 5.7700 1-4 EEL = 119.6915 VDWAALS = 3.1263
- EELEC = -288.6056 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.299111 0.954846 -3.260390
- | RE_POSITION Moving by -0.131317 0.076342 -0.312961
- | RE_POSITION Moving by 2.170932 -1.190417 0.562574
- | RE_POSITION Moving by -0.603563 1.275715 0.501447
- | RE_POSITION Moving by -1.179285 -0.263162 0.443668
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 364.87 PRESS = 0.0
- Etot = -69.6530 EKtot = 33.3533 EPtot = -103.0062
- BOND = 3.4349 ANGLE = 14.7494 DIHED = 30.2900
- 1-4 NB = 7.2085 1-4 EEL = 127.7454 VDWAALS = 1.6662
- EELEC = -288.1007 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.864616 -0.693976 0.101480
- | RE_POSITION Moving by 0.489738 3.085800 -1.725070
- | RE_POSITION Moving by -0.147030 0.851846 0.797529
- | RE_POSITION Moving by -0.159186 -1.717887 -1.461076
- | RE_POSITION Moving by 0.365853 -1.918491 1.036417
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 240.76 PRESS = 0.0
- Etot = -67.2765 EKtot = 22.0080 EPtot = -89.2846
- BOND = 9.4240 ANGLE = 21.9305 DIHED = 42.4672
- 1-4 NB = 7.8709 1-4 EEL = 119.4615 VDWAALS = -0.6052
- EELEC = -289.8334 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.453102 -1.692197 -1.620829
- | RE_POSITION Moving by 0.328022 1.056346 -0.557784
- | RE_POSITION Moving by 3.934374 -0.588502 1.408878
- | RE_POSITION Moving by -2.089743 -3.039665 -1.923241
- | RE_POSITION Moving by -2.240387 0.132062 -1.639204
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 248.23 PRESS = 0.0
- Etot = -76.8864 EKtot = 22.6910 EPtot = -99.5774
- BOND = 10.0908 ANGLE = 15.1648 DIHED = 31.6864
- 1-4 NB = 7.4728 1-4 EEL = 127.3851 VDWAALS = -1.5856
- EELEC = -289.7918 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.602929 -2.524113 -0.860571
- | RE_POSITION Moving by 1.147133 -0.290470 -0.117059
- | RE_POSITION Moving by -1.428490 -0.342211 -2.267985
- | RE_POSITION Moving by -3.726586 0.014986 0.828006
- | RE_POSITION Moving by -2.973596 1.619689 3.449376
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 289.49 PRESS = 0.0
- Etot = -67.8634 EKtot = 26.4626 EPtot = -94.3260
- BOND = 7.8938 ANGLE = 17.5680 DIHED = 35.9282
- 1-4 NB = 7.3620 1-4 EEL = 122.9772 VDWAALS = -1.2808
- EELEC = -284.7743 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.557251 0.458485 -1.334028
- | RE_POSITION Moving by 1.629707 0.833250 0.764452
- | RE_POSITION Moving by 0.951868 -0.459536 -2.226125
- | RE_POSITION Moving by 2.179734 0.752793 -1.324497
- | RE_POSITION Moving by -0.038614 -2.763874 0.249455
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 326.15 PRESS = 0.0
- Etot = -69.8142 EKtot = 29.8132 EPtot = -99.6275
- BOND = 7.2226 ANGLE = 18.2308 DIHED = 32.7174
- 1-4 NB = 7.0759 1-4 EEL = 125.5218 VDWAALS = -0.2727
- EELEC = -290.1233 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.502599 -2.202561 3.171584
- | RE_POSITION Moving by -3.785658 0.354879 3.372780
- | RE_POSITION Moving by -1.846011 0.351138 1.671026
- | RE_POSITION Moving by -1.117793 0.786644 2.476890
- | RE_POSITION Moving by 0.621732 -0.408960 -0.764913
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 349.86 PRESS = 0.0
- Etot = -72.0935 EKtot = 31.9814 EPtot = -104.0748
- BOND = 7.1775 ANGLE = 15.2577 DIHED = 34.0455
- 1-4 NB = 5.5373 1-4 EEL = 124.4919 VDWAALS = 2.3248
- EELEC = -292.9096 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.041100 2.944194 -2.346359
- | RE_POSITION Moving by 2.082820 -1.682208 0.653038
- | RE_POSITION Moving by 1.190878 1.623890 -1.401874
- | RE_POSITION Moving by -0.447653 -0.971566 0.238394
- | RE_POSITION Moving by 1.097676 0.343474 0.916070
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 410.13 PRESS = 0.0
- Etot = -64.2463 EKtot = 37.4899 EPtot = -101.7362
- BOND = 8.8394 ANGLE = 15.9880 DIHED = 37.5200
- 1-4 NB = 6.0819 1-4 EEL = 126.0451 VDWAALS = 2.2539
- EELEC = -298.4645 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.469557 1.061767 -0.776882
- | RE_POSITION Moving by 0.922108 0.408336 0.143452
- | RE_POSITION Moving by -0.031952 0.181421 -4.564846
- | RE_POSITION Moving by -0.613376 0.177642 -2.622403
- | RE_POSITION Moving by 0.535912 -0.933130 -1.236381
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 279.09 PRESS = 0.0
- Etot = -76.5168 EKtot = 25.5118 EPtot = -102.0286
- BOND = 4.1378 ANGLE = 13.4698 DIHED = 32.7749
- 1-4 NB = 6.1083 1-4 EEL = 127.8773 VDWAALS = 1.4796
- EELEC = -287.8764 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.812315 -0.520569 1.419386
- | RE_POSITION Moving by -1.327174 -1.623961 -0.921734
- | RE_POSITION Moving by -2.193575 -0.176305 -1.369560
- | RE_POSITION Moving by -2.214888 -0.053315 0.747970
- | RE_POSITION Moving by -0.057713 1.109124 -0.383544
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 283.68 PRESS = 0.0
- Etot = -73.9617 EKtot = 25.9318 EPtot = -99.8935
- BOND = 4.5365 ANGLE = 20.0796 DIHED = 30.8230
- 1-4 NB = 7.0133 1-4 EEL = 124.9096 VDWAALS = -1.5334
- EELEC = -285.7221 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.050561 0.145177 -0.175940
- | RE_POSITION Moving by -0.083117 -0.548742 -0.597208
- | RE_POSITION Moving by -0.686430 0.868510 1.876370
- | RE_POSITION Moving by -1.842087 -0.445788 0.516169
- | RE_POSITION Moving by -3.359918 -0.971691 0.951147
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 340.75 PRESS = 0.0
- Etot = -74.4782 EKtot = 31.1480 EPtot = -105.6262
- BOND = 5.3364 ANGLE = 10.7828 DIHED = 31.7335
- 1-4 NB = 7.4131 1-4 EEL = 122.3469 VDWAALS = 1.4639
- EELEC = -284.7028 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.039061 0.933823 -2.555822
- | RE_POSITION Moving by -1.703602 -2.256918 -0.357348
- | RE_POSITION Moving by -1.860681 -0.943078 -4.014637
- | RE_POSITION Moving by 0.705634 0.660553 -0.542745
- | RE_POSITION Moving by 0.233030 0.220478 1.709212
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 276.63 PRESS = 0.0
- Etot = -71.5358 EKtot = 25.2873 EPtot = -96.8232
- BOND = 4.7298 ANGLE = 23.1748 DIHED = 32.4616
- 1-4 NB = 7.7112 1-4 EEL = 122.4347 VDWAALS = 2.9871
- EELEC = -290.3224 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.305563 -1.000248 -1.245675
- | RE_POSITION Moving by -0.736547 -0.160769 -1.893691
- | RE_POSITION Moving by -0.015456 -0.426514 -2.486072
- | RE_POSITION Moving by -0.754476 -2.019665 0.164990
- | RE_POSITION Moving by -0.632339 -0.197488 -1.929898
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 346.53 PRESS = 0.0
- Etot = -61.0047 EKtot = 31.6763 EPtot = -92.6810
- BOND = 4.8882 ANGLE = 24.2156 DIHED = 33.0104
- 1-4 NB = 6.5016 1-4 EEL = 125.1052 VDWAALS = -1.5343
- EELEC = -284.8679 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.899130 -1.525921 -2.749264
- | RE_POSITION Moving by -0.503836 2.678201 1.015588
- | RE_POSITION Moving by -1.442783 -0.929488 -1.743515
- | RE_POSITION Moving by -0.765633 2.233883 -1.220164
- | RE_POSITION Moving by 1.504376 2.748396 0.848897
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 296.68 PRESS = 0.0
- Etot = -65.0361 EKtot = 27.1202 EPtot = -92.1563
- BOND = 5.7063 ANGLE = 21.0017 DIHED = 32.1199
- 1-4 NB = 5.7882 1-4 EEL = 123.2825 VDWAALS = -2.7777
- EELEC = -277.2771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.873616 -1.223485 -0.288120
- | RE_POSITION Moving by 1.048293 0.376579 -0.479240
- | RE_POSITION Moving by 0.534008 0.658956 -1.507986
- | RE_POSITION Moving by 1.557524 -1.129241 -0.037881
- | RE_POSITION Moving by 0.425281 -1.226442 -0.389496
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 381.13 PRESS = 0.0
- Etot = -63.1514 EKtot = 34.8396 EPtot = -97.9910
- BOND = 4.3063 ANGLE = 20.2117 DIHED = 32.6850
- 1-4 NB = 6.7971 1-4 EEL = 132.0057 VDWAALS = 0.8285
- EELEC = -294.8253 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.528343 2.555100 0.809469
- | RE_POSITION Moving by 2.859630 -1.260301 2.926615
- | RE_POSITION Moving by 2.039597 -2.340515 0.556587
- | RE_POSITION Moving by 1.014126 0.284480 1.249660
- | RE_POSITION Moving by 1.267417 1.186604 2.525868
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 320.35 PRESS = 0.0
- Etot = -72.0904 EKtot = 29.2830 EPtot = -101.3734
- BOND = 4.8824 ANGLE = 15.7548 DIHED = 30.7273
- 1-4 NB = 8.3227 1-4 EEL = 124.9893 VDWAALS = 2.1616
- EELEC = -288.2115 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.216305 1.723189 2.221488
- | RE_POSITION Moving by -1.614161 1.890723 -2.250236
- | RE_POSITION Moving by -0.810519 1.082810 -2.054165
- | RE_POSITION Moving by 0.625412 2.228174 -3.063908
- | RE_POSITION Moving by 2.305294 -0.070988 0.011704
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 327.60 PRESS = 0.0
- Etot = -66.3023 EKtot = 29.9466 EPtot = -96.2489
- BOND = 11.2963 ANGLE = 18.9776 DIHED = 33.9717
- 1-4 NB = 5.7927 1-4 EEL = 127.8501 VDWAALS = -0.0560
- EELEC = -294.0812 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.032744 0.412958 -0.420694
- | RE_POSITION Moving by -2.159813 -0.646850 -0.787725
- | RE_POSITION Moving by 0.294274 0.271525 -1.181079
- | RE_POSITION Moving by -1.319743 1.399885 -2.873011
- | RE_POSITION Moving by 1.264612 -0.965723 -0.407858
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 251.97 PRESS = 0.0
- Etot = -84.8974 EKtot = 23.0331 EPtot = -107.9305
- BOND = 5.5209 ANGLE = 13.6324 DIHED = 31.2321
- 1-4 NB = 5.3433 1-4 EEL = 124.0990 VDWAALS = 1.8898
- EELEC = -289.6481 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.249256 0.064050 -2.043331
- | RE_POSITION Moving by 1.204134 -0.114775 -0.316216
- | RE_POSITION Moving by 1.066935 -1.701240 -0.450497
- | RE_POSITION Moving by 0.498946 -0.672881 -0.787249
- | RE_POSITION Moving by 0.530399 0.641203 -1.801265
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 318.48 PRESS = 0.0
- Etot = -69.8476 EKtot = 29.1122 EPtot = -98.9598
- BOND = 6.1542 ANGLE = 17.6462 DIHED = 33.6914
- 1-4 NB = 9.5869 1-4 EEL = 121.9540 VDWAALS = 2.0574
- EELEC = -290.0500 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.687062 -0.901273 -3.122573
- | RE_POSITION Moving by -0.051928 0.213157 0.131607
- | RE_POSITION Moving by 0.702315 2.036824 0.145198
- | RE_POSITION Moving by -2.721533 0.608164 2.855186
- | RE_POSITION Moving by -1.076294 -2.519292 2.394306
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 291.20 PRESS = 0.0
- Etot = -73.4743 EKtot = 26.6192 EPtot = -100.0935
- BOND = 7.2345 ANGLE = 17.7490 DIHED = 30.6802
- 1-4 NB = 5.9392 1-4 EEL = 121.2888 VDWAALS = 2.1084
- EELEC = -285.0936 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.297639 -0.896014 0.855006
- | RE_POSITION Moving by -0.698327 -2.154057 -2.542625
- | RE_POSITION Moving by 0.337699 -2.018693 0.235799
- | RE_POSITION Moving by 0.350034 -1.186125 -0.627312
- | RE_POSITION Moving by 1.230681 -1.129372 0.326295
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 321.67 PRESS = 0.0
- Etot = -76.0245 EKtot = 29.4043 EPtot = -105.4287
- BOND = 7.6153 ANGLE = 12.8905 DIHED = 30.6864
- 1-4 NB = 5.3447 1-4 EEL = 119.1217 VDWAALS = 3.2081
- EELEC = -284.2954 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.130258 0.927676 -1.123950
- | RE_POSITION Moving by 1.874920 3.711975 -3.063590
- | RE_POSITION Moving by 3.279825 0.577928 -2.977760
- | RE_POSITION Moving by -1.762410 0.149378 0.856483
- | RE_POSITION Moving by -2.363585 2.863660 -0.785369
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 337.45 PRESS = 0.0
- Etot = -69.2688 EKtot = 30.8464 EPtot = -100.1152
- BOND = 6.6802 ANGLE = 19.4161 DIHED = 29.6935
- 1-4 NB = 6.9674 1-4 EEL = 127.0340 VDWAALS = 0.4279
- EELEC = -290.3343 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.381657 0.267300 1.724689
- | RE_POSITION Moving by -0.230128 0.603493 0.271526
- | RE_POSITION Moving by -0.727747 1.790988 -1.020181
- | RE_POSITION Moving by -2.265497 1.029103 3.838505
- | RE_POSITION Moving by -0.085217 0.297578 2.730540
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 274.36 PRESS = 0.0
- Etot = -74.0661 EKtot = 25.0793 EPtot = -99.1454
- BOND = 6.9295 ANGLE = 15.9630 DIHED = 29.8455
- 1-4 NB = 10.6860 1-4 EEL = 124.0803 VDWAALS = 4.0139
- EELEC = -290.6636 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.606961 -0.174167 0.811760
- | RE_POSITION Moving by -0.097041 1.802986 -1.099621
- | RE_POSITION Moving by 2.732753 -0.248287 -3.025351
- | RE_POSITION Moving by 2.351862 1.872945 -1.153007
- | RE_POSITION Moving by 0.955479 1.978738 1.878936
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 285.35 PRESS = 0.0
- Etot = -72.3831 EKtot = 26.0836 EPtot = -98.4667
- BOND = 3.3466 ANGLE = 21.2936 DIHED = 32.2731
- 1-4 NB = 5.2484 1-4 EEL = 121.9781 VDWAALS = 8.5459
- EELEC = -291.1525 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.914423 3.167439 2.463640
- | RE_POSITION Moving by 0.067077 -0.289612 -1.599815
- | RE_POSITION Moving by -1.861731 -0.944348 -0.215884
- | RE_POSITION Moving by -0.583411 -0.000347 -1.088745
- | RE_POSITION Moving by -3.014613 1.365800 -0.101063
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 255.97 PRESS = 0.0
- Etot = -74.3951 EKtot = 23.3982 EPtot = -97.7933
- BOND = 7.3528 ANGLE = 26.5465 DIHED = 34.7475
- 1-4 NB = 6.3737 1-4 EEL = 126.9591 VDWAALS = -1.7779
- EELEC = -297.9950 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.791602 -2.251799 -0.776458
- | RE_POSITION Moving by -0.054253 -1.678691 0.243773
- | RE_POSITION Moving by 1.936761 -0.103112 0.671287
- | RE_POSITION Moving by 1.778489 -0.037317 4.136606
- | RE_POSITION Moving by 1.310266 1.664858 2.728388
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 235.69 PRESS = 0.0
- Etot = -81.3824 EKtot = 21.5447 EPtot = -102.9271
- BOND = 8.5444 ANGLE = 15.2920 DIHED = 31.2735
- 1-4 NB = 7.2443 1-4 EEL = 123.0774 VDWAALS = 2.0765
- EELEC = -290.4352 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.447298 -0.778781 -0.604794
- | RE_POSITION Moving by 1.293750 -1.962567 0.180618
- | RE_POSITION Moving by -0.794431 -0.874739 -0.269268
- | RE_POSITION Moving by -0.589825 -1.035598 -0.639407
- | RE_POSITION Moving by 1.466236 -4.150404 3.616702
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 278.24 PRESS = 0.0
- Etot = -76.3321 EKtot = 25.4340 EPtot = -101.7661
- BOND = 4.2428 ANGLE = 16.6044 DIHED = 33.9645
- 1-4 NB = 6.4861 1-4 EEL = 127.1688 VDWAALS = -2.9559
- EELEC = -287.2768 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.313014 1.161685 1.210633
- | RE_POSITION Moving by 4.332943 0.314105 -2.667436
- | RE_POSITION Moving by 0.240710 -1.745618 -1.129377
- | RE_POSITION Moving by -1.623499 -0.145844 0.640071
- | RE_POSITION Moving by 1.958805 0.453993 0.464202
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 239.13 PRESS = 0.0
- Etot = -73.3183 EKtot = 21.8589 EPtot = -95.1773
- BOND = 5.7809 ANGLE = 21.2350 DIHED = 35.4952
- 1-4 NB = 7.7015 1-4 EEL = 125.6178 VDWAALS = -1.6317
- EELEC = -289.3760 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.430243 0.330593 -0.465306
- | RE_POSITION Moving by -3.290154 -1.017974 0.426112
- | RE_POSITION Moving by -0.044413 1.552921 1.411854
- | RE_POSITION Moving by -2.161945 -1.584114 2.016670
- | RE_POSITION Moving by -0.355972 2.227281 -1.135736
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 277.97 PRESS = 0.0
- Etot = -72.6980 EKtot = 25.4096 EPtot = -98.1076
- BOND = 4.5701 ANGLE = 22.2149 DIHED = 30.1747
- 1-4 NB = 6.0930 1-4 EEL = 123.0577 VDWAALS = -1.0804
- EELEC = -283.1376 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.399891 0.378481 -1.652235
- | RE_POSITION Moving by -1.416485 -1.381013 -1.236939
- | RE_POSITION Moving by -0.379556 -1.145473 -0.316135
- | RE_POSITION Moving by 0.633885 0.539576 1.088376
- | RE_POSITION Moving by 0.315005 0.420326 3.292038
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 253.49 PRESS = 0.0
- Etot = -76.3461 EKtot = 23.1713 EPtot = -99.5174
- BOND = 3.9807 ANGLE = 19.4240 DIHED = 32.5889
- 1-4 NB = 7.0760 1-4 EEL = 123.1665 VDWAALS = 2.7822
- EELEC = -288.5356 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.660442 0.140529 -0.907411
- | RE_POSITION Moving by 0.390826 0.810327 2.067698
- | RE_POSITION Moving by -3.007700 2.986037 0.408822
- | RE_POSITION Moving by 1.026509 -1.329870 -1.511602
- | RE_POSITION Moving by 2.326573 -1.351850 -0.632395
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 253.89 PRESS = 0.0
- Etot = -73.8348 EKtot = 23.2087 EPtot = -97.0436
- BOND = 9.6915 ANGLE = 19.1808 DIHED = 32.0553
- 1-4 NB = 6.6791 1-4 EEL = 124.5853 VDWAALS = 4.1930
- EELEC = -293.4285 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.016995 0.410127 -1.351131
- | RE_POSITION Moving by 0.707010 -1.162161 1.638385
- | RE_POSITION Moving by -0.889664 2.313124 0.569302
- | RE_POSITION Moving by -1.405646 -0.433664 0.465717
- | RE_POSITION Moving by -1.629335 1.141189 2.606195
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 241.24 PRESS = 0.0
- Etot = -74.6135 EKtot = 22.0520 EPtot = -96.6654
- BOND = 5.6580 ANGLE = 21.4583 DIHED = 34.6548
- 1-4 NB = 8.4403 1-4 EEL = 128.9168 VDWAALS = -3.0335
- EELEC = -292.7600 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.255607 -0.679277 0.585213
- | RE_POSITION Moving by -0.209158 -2.173472 0.982297
- | RE_POSITION Moving by 0.448471 -0.521103 0.454755
- | RE_POSITION Moving by 0.538793 -0.267962 -1.569902
- | RE_POSITION Moving by 1.510124 -2.128834 0.155464
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 244.70 PRESS = 0.0
- Etot = -72.7933 EKtot = 22.3686 EPtot = -95.1618
- BOND = 5.9777 ANGLE = 21.2283 DIHED = 34.9063
- 1-4 NB = 7.8450 1-4 EEL = 124.2909 VDWAALS = -2.6201
- EELEC = -286.7899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.509102 1.236168 -1.217402
- | RE_POSITION Moving by 2.507264 0.383011 1.527044
- | RE_POSITION Moving by 1.636972 1.287456 -0.737677
- | RE_POSITION Moving by 0.450570 1.739402 0.395315
- | RE_POSITION Moving by -1.732914 1.090798 -1.314028
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 405.68 PRESS = 0.0
- Etot = -63.5977 EKtot = 37.0838 EPtot = -100.6815
- BOND = 6.8877 ANGLE = 15.1216 DIHED = 32.9068
- 1-4 NB = 5.4512 1-4 EEL = 125.8963 VDWAALS = -0.9194
- EELEC = -286.0258 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 5.046404 -0.627901 2.578078
- | RE_POSITION Moving by 2.753728 1.649830 2.511911
- | RE_POSITION Moving by 1.048567 0.253038 -0.084140
- | RE_POSITION Moving by 0.502221 -0.590199 2.397296
- | RE_POSITION Moving by 2.144397 2.115612 -0.332394
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 276.43 PRESS = 0.0
- Etot = -61.1489 EKtot = 25.2690 EPtot = -86.4178
- BOND = 6.3618 ANGLE = 31.8473 DIHED = 27.2599
- 1-4 NB = 7.4906 1-4 EEL = 128.2403 VDWAALS = 6.4442
- EELEC = -294.0618 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.792624 1.427197 -0.653094
- | RE_POSITION Moving by -0.788379 -0.899773 -1.620363
- | RE_POSITION Moving by -1.645898 -0.208719 0.691829
- | RE_POSITION Moving by -0.895552 1.983085 0.313711
- | RE_POSITION Moving by 0.514348 1.714054 2.522491
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 307.70 PRESS = 0.0
- Etot = -74.0747 EKtot = 28.1274 EPtot = -102.2021
- BOND = 4.0751 ANGLE = 17.7497 DIHED = 35.9051
- 1-4 NB = 6.8400 1-4 EEL = 124.2803 VDWAALS = 1.5608
- EELEC = -292.6132 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.179550 -2.319148 2.361207
- | RE_POSITION Moving by 0.754284 -1.581965 0.674246
- | RE_POSITION Moving by -0.504831 -0.690485 -0.532907
- | RE_POSITION Moving by -0.849951 -0.190746 -1.766801
- | RE_POSITION Moving by -0.031095 -3.229087 1.600363
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 289.34 PRESS = 0.0
- Etot = -72.7203 EKtot = 26.4490 EPtot = -99.1693
- BOND = 5.9226 ANGLE = 17.1456 DIHED = 29.4370
- 1-4 NB = 7.2377 1-4 EEL = 126.5373 VDWAALS = -4.3826
- EELEC = -281.0668 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.556203 -1.573606 -1.307966
- | RE_POSITION Moving by -2.831897 0.055112 1.516098
- | RE_POSITION Moving by 0.566614 0.806818 0.458141
- | RE_POSITION Moving by -0.659592 -0.561520 1.295499
- | RE_POSITION Moving by 1.672580 -3.372226 0.741009
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 372.00 PRESS = 0.0
- Etot = -66.3501 EKtot = 34.0049 EPtot = -100.3550
- BOND = 6.1805 ANGLE = 18.8398 DIHED = 34.2287
- 1-4 NB = 6.7618 1-4 EEL = 113.0412 VDWAALS = 0.6123
- EELEC = -280.0193 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.180764 3.478520 -0.198955
- | RE_POSITION Moving by -1.060054 2.118367 0.530539
- | RE_POSITION Moving by 0.431786 1.865510 1.300200
- | RE_POSITION Moving by 0.109611 -2.501720 2.801780
- | RE_POSITION Moving by -0.278136 0.702161 1.707085
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 256.12 PRESS = 0.0
- Etot = -75.8916 EKtot = 23.4121 EPtot = -99.3037
- BOND = 4.2243 ANGLE = 20.5393 DIHED = 30.8877
- 1-4 NB = 7.1451 1-4 EEL = 121.7411 VDWAALS = 1.1765
- EELEC = -285.0175 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.133349 -1.858090 1.190176
- | RE_POSITION Moving by -1.982797 -1.032974 -0.680057
- | RE_POSITION Moving by 0.629392 1.044210 0.545202
- | RE_POSITION Moving by 1.201736 0.065009 2.475783
- | RE_POSITION Moving by 0.927872 -0.416557 1.452608
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 315.66 PRESS = 0.0
- Etot = -71.0906 EKtot = 28.8546 EPtot = -99.9452
- BOND = 12.7874 ANGLE = 16.4014 DIHED = 34.0754
- 1-4 NB = 3.9783 1-4 EEL = 112.7932 VDWAALS = 0.3551
- EELEC = -280.3362 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.699681 -0.439017 -0.956891
- | RE_POSITION Moving by -1.263734 -2.632404 -0.684675
- | RE_POSITION Moving by 1.292194 0.262311 -2.609971
- | RE_POSITION Moving by -1.963090 -1.018606 -1.094557
- | RE_POSITION Moving by -0.653873 -0.255602 0.167887
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 260.88 PRESS = 0.0
- Etot = -75.4465 EKtot = 23.8473 EPtot = -99.2938
- BOND = 8.0488 ANGLE = 17.5427 DIHED = 34.2542
- 1-4 NB = 6.3393 1-4 EEL = 127.9040 VDWAALS = 3.4910
- EELEC = -296.8738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.364561 1.286667 -0.884291
- | RE_POSITION Moving by -0.155713 -0.473919 -0.065682
- | RE_POSITION Moving by 1.304578 1.276778 1.090870
- | RE_POSITION Moving by 2.195895 -2.432517 -0.461914
- | RE_POSITION Moving by -1.786107 0.799035 2.709976
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 315.57 PRESS = 0.0
- Etot = -73.7186 EKtot = 28.8466 EPtot = -102.5652
- BOND = 5.2470 ANGLE = 18.9653 DIHED = 31.1645
- 1-4 NB = 4.9921 1-4 EEL = 122.2426 VDWAALS = 4.3993
- EELEC = -289.5759 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.369005 -1.188456 0.975704
- | RE_POSITION Moving by -2.062614 -0.356454 -2.480248
- | RE_POSITION Moving by 2.064645 0.241139 -2.438132
- | RE_POSITION Moving by 1.165896 0.215092 -2.001777
- | RE_POSITION Moving by 1.761971 -0.247357 -0.638834
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 351.67 PRESS = 0.0
- Etot = -68.9244 EKtot = 32.1466 EPtot = -101.0710
- BOND = 6.6549 ANGLE = 17.7774 DIHED = 29.8499
- 1-4 NB = 5.6962 1-4 EEL = 119.4085 VDWAALS = 2.4227
- EELEC = -282.8807 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.247867 -0.811281 -0.536301
- | RE_POSITION Moving by -0.639177 -2.572869 -2.576022
- | RE_POSITION Moving by 1.356158 1.410487 -0.660975
- | RE_POSITION Moving by -1.927077 0.444739 -1.966261
- | RE_POSITION Moving by 2.708226 -0.828432 -0.381501
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 225.33 PRESS = 0.0
- Etot = -73.0896 EKtot = 20.5972 EPtot = -93.6868
- BOND = 7.1065 ANGLE = 22.9144 DIHED = 29.0539
- 1-4 NB = 7.1259 1-4 EEL = 122.8502 VDWAALS = 4.0761
- EELEC = -286.8139 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.343567 1.051303 -0.187654
- | RE_POSITION Moving by 1.847107 1.094364 -0.225740
- | RE_POSITION Moving by 0.634332 1.140730 -1.076719
- | RE_POSITION Moving by 1.837760 -0.363567 -1.220307
- | RE_POSITION Moving by -0.998722 -2.385796 -0.137562
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 343.65 PRESS = 0.0
- Etot = -65.6453 EKtot = 31.4133 EPtot = -97.0586
- BOND = 8.6062 ANGLE = 18.1342 DIHED = 35.4102
- 1-4 NB = 4.5745 1-4 EEL = 118.1719 VDWAALS = -2.8923
- EELEC = -279.0633 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.279801 1.165238 -1.061794
- | RE_POSITION Moving by 0.304895 1.171169 0.876202
- | RE_POSITION Moving by -0.941900 -0.685369 2.386717
- | RE_POSITION Moving by -0.009667 -0.166566 0.902809
- | RE_POSITION Moving by -0.819234 -0.953682 -2.653739
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 340.92 PRESS = 0.0
- Etot = -67.8589 EKtot = 31.1638 EPtot = -99.0226
- BOND = 3.7984 ANGLE = 19.7752 DIHED = 35.4803
- 1-4 NB = 7.2134 1-4 EEL = 115.3984 VDWAALS = 3.8812
- EELEC = -284.5694 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.348132 -1.088146 -0.344346
- | RE_POSITION Moving by 1.174215 -3.014163 -0.312243
- | RE_POSITION Moving by 1.510501 -0.983542 -0.068725
- | RE_POSITION Moving by -1.846598 0.227096 -1.228799
- | RE_POSITION Moving by -2.052183 0.257455 1.225451
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 389.04 PRESS = 0.0
- Etot = -66.2085 EKtot = 35.5627 EPtot = -101.7712
- BOND = 5.1682 ANGLE = 15.4161 DIHED = 32.0669
- 1-4 NB = 6.3089 1-4 EEL = 124.8710 VDWAALS = 5.6126
- EELEC = -291.2150 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.958870 -3.191133 -0.846280
- | RE_POSITION Moving by 1.232151 0.387767 -3.140233
- | RE_POSITION Moving by -0.059755 -0.005642 -0.802912
- | RE_POSITION Moving by -0.667183 0.233074 0.476651
- | RE_POSITION Moving by 0.361866 3.495481 0.473718
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 332.13 PRESS = 0.0
- Etot = -69.1014 EKtot = 30.3602 EPtot = -99.4616
- BOND = 3.7116 ANGLE = 21.1299 DIHED = 34.8964
- 1-4 NB = 6.9400 1-4 EEL = 122.2294 VDWAALS = -2.1631
- EELEC = -286.2057 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.074325 0.484728 1.738421
- | RE_POSITION Moving by -0.330255 1.359259 0.765235
- | RE_POSITION Moving by -1.455218 -0.579935 1.168190
- | RE_POSITION Moving by 0.238265 -2.130414 1.564685
- | RE_POSITION Moving by 2.099070 -1.025391 1.132350
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 264.57 PRESS = 0.0
- Etot = -70.9007 EKtot = 24.1846 EPtot = -95.0853
- BOND = 6.1338 ANGLE = 23.4252 DIHED = 32.5388
- 1-4 NB = 5.3964 1-4 EEL = 121.6317 VDWAALS = 0.4087
- EELEC = -284.6200 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.432675 0.838368 0.810932
- | RE_POSITION Moving by 0.515630 -0.216827 -0.767706
- | RE_POSITION Moving by -2.089798 1.520187 -0.417355
- | RE_POSITION Moving by 0.237856 0.120253 1.775357
- | RE_POSITION Moving by 4.595694 0.693523 -2.796574
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 318.44 PRESS = 0.0
- Etot = -69.2238 EKtot = 29.1093 EPtot = -98.3331
- BOND = 9.8753 ANGLE = 19.4425 DIHED = 31.4888
- 1-4 NB = 4.5838 1-4 EEL = 119.9423 VDWAALS = -2.2254
- EELEC = -281.4404 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.293515 1.542861 -1.719143
- | RE_POSITION Moving by 1.129088 1.110845 1.561643
- | RE_POSITION Moving by -0.023723 2.783281 1.327040
- | RE_POSITION Moving by 0.523309 1.127920 1.101115
- | RE_POSITION Moving by -2.082361 -1.070484 -0.240467
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 259.66 PRESS = 0.0
- Etot = -74.5687 EKtot = 23.7357 EPtot = -98.3044
- BOND = 6.5810 ANGLE = 18.0377 DIHED = 35.5081
- 1-4 NB = 6.7877 1-4 EEL = 120.9539 VDWAALS = 0.1066
- EELEC = -286.2794 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.899318 -0.778082 2.554638
- | RE_POSITION Moving by -2.728191 -1.511561 0.416048
- | RE_POSITION Moving by 1.608523 0.105360 -2.221000
- | RE_POSITION Moving by -0.772106 -0.971110 2.936032
- | RE_POSITION Moving by -0.082016 -0.449067 2.344111
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 342.70 PRESS = 0.0
- Etot = -73.6568 EKtot = 31.3268 EPtot = -104.9837
- BOND = 4.1953 ANGLE = 15.3644 DIHED = 32.0155
- 1-4 NB = 5.5188 1-4 EEL = 125.2396 VDWAALS = 1.3215
- EELEC = -288.6388 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.984194 0.203853 -3.148192
- | RE_POSITION Moving by -0.884994 1.155143 -1.978995
- | RE_POSITION Moving by 1.643792 -0.908536 -0.130209
- | RE_POSITION Moving by -2.474090 -1.299109 0.140410
- | RE_POSITION Moving by 0.473361 -2.825112 -2.370162
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 327.43 PRESS = 0.0
- Etot = -70.7543 EKtot = 29.9309 EPtot = -100.6851
- BOND = 4.4900 ANGLE = 17.2417 DIHED = 31.3746
- 1-4 NB = 8.1771 1-4 EEL = 122.9117 VDWAALS = 7.2270
- EELEC = -292.1072 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.546201 -0.139630 -0.639470
- | RE_POSITION Moving by -0.761220 -0.406185 0.658599
- | RE_POSITION Moving by 0.272461 -1.122082 -1.703261
- | RE_POSITION Moving by -1.797278 -1.223226 -2.022879
- | RE_POSITION Moving by -2.388768 1.404690 0.063986
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 214.56 PRESS = 0.0
- Etot = -76.7316 EKtot = 19.6131 EPtot = -96.3447
- BOND = 9.7244 ANGLE = 17.9064 DIHED = 32.1419
- 1-4 NB = 5.9454 1-4 EEL = 125.1587 VDWAALS = -3.7075
- EELEC = -283.5141 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.354052 0.031604 -2.065704
- | RE_POSITION Moving by -0.518563 1.504446 -1.803187
- | RE_POSITION Moving by -1.318507 0.985332 -0.633693
- | RE_POSITION Moving by -2.151700 1.351759 -3.543492
- | RE_POSITION Moving by -1.241230 0.936045 -0.944797
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 292.49 PRESS = 0.0
- Etot = -80.0926 EKtot = 26.7369 EPtot = -106.8295
- BOND = 5.5222 ANGLE = 14.8567 DIHED = 33.2612
- 1-4 NB = 5.1209 1-4 EEL = 115.5592 VDWAALS = 2.3446
- EELEC = -283.4944 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.365969 0.092077 2.012942
- | RE_POSITION Moving by -0.266286 0.074273 1.609409
- | RE_POSITION Moving by 1.040979 -0.518926 0.839442
- | RE_POSITION Moving by 3.099592 1.754827 0.355657
- | RE_POSITION Moving by 1.003176 1.240262 1.027808
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 275.11 PRESS = 0.0
- Etot = -74.8273 EKtot = 25.1478 EPtot = -99.9751
- BOND = 6.6780 ANGLE = 18.9971 DIHED = 33.9463
- 1-4 NB = 5.2839 1-4 EEL = 119.7852 VDWAALS = 8.3343
- EELEC = -292.9999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.828879 2.244839 2.084393
- | RE_POSITION Moving by 0.895980 1.726281 3.472227
- | RE_POSITION Moving by 0.514097 3.242444 2.722046
- | RE_POSITION Moving by 1.718832 3.120820 1.053712
- | RE_POSITION Moving by -2.997521 1.050597 1.241956
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 327.20 PRESS = 0.0
- Etot = -70.3940 EKtot = 29.9097 EPtot = -100.3037
- BOND = 5.3529 ANGLE = 15.5936 DIHED = 35.7383
- 1-4 NB = 8.4306 1-4 EEL = 131.2661 VDWAALS = -0.3616
- EELEC = -296.3235 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.423390 1.557325 0.636128
- | RE_POSITION Moving by -3.242717 -1.505766 1.636382
- | RE_POSITION Moving by -1.864202 -2.462061 -0.167849
- | RE_POSITION Moving by 0.977291 1.755484 0.293463
- | RE_POSITION Moving by 0.581303 0.653600 -2.688354
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 227.26 PRESS = 0.0
- Etot = -83.0005 EKtot = 20.7743 EPtot = -103.7748
- BOND = 4.7286 ANGLE = 16.2684 DIHED = 31.7157
- 1-4 NB = 8.6244 1-4 EEL = 126.0832 VDWAALS = -0.8500
- EELEC = -290.3451 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.250134 -0.401373 -0.580623
- | RE_POSITION Moving by -1.280060 -0.329641 2.075687
- | RE_POSITION Moving by -0.888518 -1.861071 0.164385
- | RE_POSITION Moving by -0.420090 -0.146452 0.012697
- | RE_POSITION Moving by 1.891508 -0.004838 -0.868247
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 367.58 PRESS = 0.0
- Etot = -65.7433 EKtot = 33.6009 EPtot = -99.3443
- BOND = 8.8105 ANGLE = 19.5531 DIHED = 32.9834
- 1-4 NB = 5.1916 1-4 EEL = 115.0424 VDWAALS = 0.0019
- EELEC = -280.9271 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.652760 2.775851 -0.004238
- | RE_POSITION Moving by 2.042290 1.905787 -0.750510
- | RE_POSITION Moving by -0.200130 3.720913 0.324331
- | RE_POSITION Moving by -0.427865 -1.443121 -0.082100
- | RE_POSITION Moving by 1.799779 0.802963 -1.080626
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 255.27 PRESS = 0.0
- Etot = -71.1357 EKtot = 23.3344 EPtot = -94.4701
- BOND = 10.8666 ANGLE = 17.6989 DIHED = 34.1480
- 1-4 NB = 6.1689 1-4 EEL = 126.6501 VDWAALS = -0.7421
- EELEC = -289.2606 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.138513 -1.034389 0.364557
- | RE_POSITION Moving by 1.962127 1.453950 0.432455
- | RE_POSITION Moving by -0.115759 -0.702478 -1.033623
- | RE_POSITION Moving by -1.377474 0.524234 -1.843332
- | RE_POSITION Moving by -0.915991 0.368686 -2.033214
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 336.65 PRESS = 0.0
- Etot = -71.4462 EKtot = 30.7734 EPtot = -102.2196
- BOND = 5.6035 ANGLE = 22.2674 DIHED = 31.9606
- 1-4 NB = 6.7456 1-4 EEL = 123.2530 VDWAALS = -0.7313
- EELEC = -291.3182 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.147407 0.742417 -0.515000
- | RE_POSITION Moving by -0.243476 -1.237183 0.205275
- | RE_POSITION Moving by -0.904381 -0.237955 -0.576324
- | RE_POSITION Moving by 0.128972 0.973601 1.594032
- | RE_POSITION Moving by 1.949857 1.401926 1.252538
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 286.94 PRESS = 0.0
- Etot = -67.1570 EKtot = 26.2296 EPtot = -93.3866
- BOND = 3.8082 ANGLE = 25.4248 DIHED = 35.7775
- 1-4 NB = 7.3766 1-4 EEL = 122.1632 VDWAALS = -1.9145
- EELEC = -286.0224 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.254258 2.478795 1.735777
- | RE_POSITION Moving by -1.476008 1.619991 0.390849
- | RE_POSITION Moving by -0.684491 1.097264 1.177877
- | RE_POSITION Moving by -1.209922 -0.762377 -1.489243
- | RE_POSITION Moving by -0.161816 1.819243 0.115986
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 313.13 PRESS = 0.0
- Etot = -73.4081 EKtot = 28.6237 EPtot = -102.0318
- BOND = 7.0865 ANGLE = 12.1748 DIHED = 29.5316
- 1-4 NB = 6.5037 1-4 EEL = 120.2567 VDWAALS = 4.5427
- EELEC = -282.1278 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.012299 1.088832 -1.883882
- | RE_POSITION Moving by 2.404961 1.645255 -0.115062
- | RE_POSITION Moving by 2.330155 -0.399516 -0.445219
- | RE_POSITION Moving by 0.919766 -1.028251 0.403023
- | RE_POSITION Moving by -2.720264 -1.333641 0.270369
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 323.51 PRESS = 0.0
- Etot = -70.0723 EKtot = 29.5722 EPtot = -99.6445
- BOND = 4.9310 ANGLE = 22.8946 DIHED = 31.6406
- 1-4 NB = 5.4719 1-4 EEL = 123.9156 VDWAALS = 0.5616
- EELEC = -289.0598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.447801 -2.291692 1.588299
- | RE_POSITION Moving by 0.180238 -1.084268 -0.236942
- | RE_POSITION Moving by 0.344776 0.447414 -0.938319
- | RE_POSITION Moving by -1.815851 0.957440 0.295066
- | RE_POSITION Moving by -3.000968 -1.535878 -1.473351
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 252.19 PRESS = 0.0
- Etot = -66.0874 EKtot = 23.0532 EPtot = -89.1405
- BOND = 7.9253 ANGLE = 23.1917 DIHED = 38.6061
- 1-4 NB = 5.5396 1-4 EEL = 127.7802 VDWAALS = 3.8099
- EELEC = -295.9933 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.814297 -1.949811 -1.134639
- | RE_POSITION Moving by -1.156658 -2.222794 -2.008609
- | RE_POSITION Moving by -1.710942 -2.098606 0.946072
- | RE_POSITION Moving by 1.280782 1.946150 1.250067
- | RE_POSITION Moving by -1.784343 0.727068 -1.000992
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 202.30 PRESS = 0.0
- Etot = -80.6568 EKtot = 18.4925 EPtot = -99.1494
- BOND = 6.7673 ANGLE = 13.8778 DIHED = 33.3455
- 1-4 NB = 7.4777 1-4 EEL = 127.8464 VDWAALS = 2.8848
- EELEC = -291.3488 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.540532 0.068515 1.390413
- | RE_POSITION Moving by -1.149567 -0.237716 0.300789
- | RE_POSITION Moving by -1.636760 2.044773 -3.213526
- | RE_POSITION Moving by -1.805216 2.135646 -0.131639
- | RE_POSITION Moving by 2.243908 1.335016 -0.091748
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 288.86 PRESS = 0.0
- Etot = -74.6422 EKtot = 26.4053 EPtot = -101.0474
- BOND = 6.1803 ANGLE = 20.5807 DIHED = 33.8498
- 1-4 NB = 5.5636 1-4 EEL = 122.5522 VDWAALS = 3.4125
- EELEC = -293.1866 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.774593 0.817602 1.070571
- | RE_POSITION Moving by 0.780686 1.232155 0.396429
- | RE_POSITION Moving by 1.747411 -1.931494 -0.209843
- | RE_POSITION Moving by 1.077774 -1.808976 -1.386825
- | RE_POSITION Moving by 0.227311 -2.392643 1.573212
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 334.48 PRESS = 0.0
- Etot = -67.3172 EKtot = 30.5755 EPtot = -97.8927
- BOND = 5.9976 ANGLE = 19.1171 DIHED = 31.9493
- 1-4 NB = 9.8317 1-4 EEL = 129.8991 VDWAALS = 1.2775
- EELEC = -295.9651 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.038205 1.050395 2.604163
- | RE_POSITION Moving by -0.416452 2.165672 0.609582
- | RE_POSITION Moving by -0.227602 -0.681902 -2.723684
- | RE_POSITION Moving by -3.383201 -1.321258 -2.360606
- | RE_POSITION Moving by 2.486640 -2.498141 -1.894445
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 274.99 PRESS = 0.0
- Etot = -71.6672 EKtot = 25.1372 EPtot = -96.8044
- BOND = 11.2164 ANGLE = 16.8579 DIHED = 33.8433
- 1-4 NB = 4.7323 1-4 EEL = 118.7640 VDWAALS = -2.6589
- EELEC = -279.5595 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.419184 1.303544 -2.398229
- | RE_POSITION Moving by 1.440965 1.183865 -2.380001
- | RE_POSITION Moving by 0.321860 -0.012609 -1.984121
- | RE_POSITION Moving by -0.372533 0.232857 -0.959916
- | RE_POSITION Moving by 1.987814 0.474278 0.103235
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 359.06 PRESS = 0.0
- Etot = -66.2344 EKtot = 32.8221 EPtot = -99.0565
- BOND = 5.7396 ANGLE = 17.7143 DIHED = 34.7429
- 1-4 NB = 7.2652 1-4 EEL = 124.1927 VDWAALS = 6.7309
- EELEC = -295.4421 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.685228 1.329909 2.273562
- | RE_POSITION Moving by -1.027904 -0.920395 1.288612
- | RE_POSITION Moving by -1.560386 1.088034 -0.990933
- | RE_POSITION Moving by -1.710394 1.306259 0.524143
- | RE_POSITION Moving by 0.023194 0.794388 -0.174988
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 272.40 PRESS = 0.0
- Etot = -72.9592 EKtot = 24.9007 EPtot = -97.8599
- BOND = 8.2286 ANGLE = 20.7633 DIHED = 33.2769
- 1-4 NB = 6.7756 1-4 EEL = 130.2046 VDWAALS = 0.2610
- EELEC = -297.3698 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.278663 1.483154 2.312852
- | RE_POSITION Moving by 0.537143 -0.825131 2.379860
- | RE_POSITION Moving by 1.272862 -1.295745 0.467633
- | RE_POSITION Moving by 0.840054 -3.733861 0.174397
- | RE_POSITION Moving by 1.296853 -0.777539 1.112988
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 275.25 PRESS = 0.0
- Etot = -76.1661 EKtot = 25.1605 EPtot = -101.3266
- BOND = 5.5281 ANGLE = 16.7015 DIHED = 31.5991
- 1-4 NB = 6.5021 1-4 EEL = 124.2907 VDWAALS = -1.7803
- EELEC = -284.1678 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.118375 0.637208 0.620072
- | RE_POSITION Moving by -1.664816 1.414896 1.341155
- | RE_POSITION Moving by -0.630111 0.945184 1.157412
- | RE_POSITION Moving by -2.559428 -0.812105 -1.236225
- | RE_POSITION Moving by -0.809729 -0.417135 -1.475291
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 271.12 PRESS = 0.0
- Etot = -79.5390 EKtot = 24.7836 EPtot = -104.3226
- BOND = 6.5711 ANGLE = 18.6834 DIHED = 32.6152
- 1-4 NB = 4.7121 1-4 EEL = 120.2064 VDWAALS = 3.9250
- EELEC = -291.0358 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.076686 -1.519900 -2.436925
- | RE_POSITION Moving by -0.249473 -0.226356 0.953450
- | RE_POSITION Moving by 0.685634 0.272337 -0.135013
- | RE_POSITION Moving by 2.782376 -1.157413 1.624630
- | RE_POSITION Moving by 2.479835 0.271239 -0.581853
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 289.25 PRESS = 0.0
- Etot = -71.4510 EKtot = 26.4409 EPtot = -97.8919
- BOND = 2.3820 ANGLE = 21.7410 DIHED = 33.8880
- 1-4 NB = 6.4810 1-4 EEL = 128.6198 VDWAALS = 2.0115
- EELEC = -293.0152 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.497969 0.527404 0.044744
- | RE_POSITION Moving by -2.069004 -0.669879 -0.938914
- | RE_POSITION Moving by -1.872992 0.729469 -0.315107
- | RE_POSITION Moving by -0.630626 0.461071 2.538178
- | RE_POSITION Moving by -0.626030 0.541234 -1.905172
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 376.63 PRESS = 0.0
- Etot = -69.4539 EKtot = 34.4282 EPtot = -103.8821
- BOND = 3.3040 ANGLE = 16.4126 DIHED = 28.3182
- 1-4 NB = 8.2825 1-4 EEL = 123.2648 VDWAALS = -0.6792
- EELEC = -282.7851 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.146392 2.809843 -0.987445
- | RE_POSITION Moving by -0.667500 0.657573 -1.354474
- | RE_POSITION Moving by -0.129732 0.467203 1.516070
- | RE_POSITION Moving by -1.193941 1.245167 0.440764
- | RE_POSITION Moving by -0.045220 1.316265 -1.997770
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 362.06 PRESS = 0.0
- Etot = -63.7061 EKtot = 33.0961 EPtot = -96.8022
- BOND = 7.8559 ANGLE = 16.8339 DIHED = 31.1972
- 1-4 NB = 7.1793 1-4 EEL = 116.2684 VDWAALS = -2.0737
- EELEC = -274.0632 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.831213 0.174798 -2.000710
- | RE_POSITION Moving by 0.665733 1.449925 -1.682646
- | RE_POSITION Moving by 0.185185 2.394433 0.246980
- | RE_POSITION Moving by 1.223360 2.057847 -0.243513
- | RE_POSITION Moving by 1.274371 1.873001 -0.819768
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 340.73 PRESS = 0.0
- Etot = -67.0908 EKtot = 31.1463 EPtot = -98.2371
- BOND = 11.2532 ANGLE = 17.7084 DIHED = 31.5885
- 1-4 NB = 4.1075 1-4 EEL = 120.1592 VDWAALS = 0.9847
- EELEC = -284.0386 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.128184 0.423073 -2.580785
- | RE_POSITION Moving by -0.474517 2.559442 -0.062085
- | RE_POSITION Moving by -0.668757 -0.658782 -2.117023
- | RE_POSITION Moving by 0.204734 1.376064 -1.871923
- | RE_POSITION Moving by -1.403587 -1.709613 -1.535483
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 274.88 PRESS = 0.0
- Etot = -71.1390 EKtot = 25.1270 EPtot = -96.2660
- BOND = 7.5583 ANGLE = 20.0336 DIHED = 31.7419
- 1-4 NB = 5.2023 1-4 EEL = 126.6745 VDWAALS = -1.6715
- EELEC = -285.8051 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.106459 -0.644673 -2.000911
- | RE_POSITION Moving by -1.314329 0.735367 0.982856
- | RE_POSITION Moving by -2.619826 0.998137 -1.735939
- | RE_POSITION Moving by 0.121650 0.173650 -0.718344
- | RE_POSITION Moving by 1.043256 -2.033467 -0.877490
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 298.34 PRESS = 0.0
- Etot = -81.7090 EKtot = 27.2715 EPtot = -108.9804
- BOND = 4.6677 ANGLE = 11.1879 DIHED = 32.8056
- 1-4 NB = 6.5600 1-4 EEL = 114.8731 VDWAALS = 0.6357
- EELEC = -279.7104 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.873690 0.144907 -1.284561
- | RE_POSITION Moving by 0.846352 2.368504 -1.600125
- | RE_POSITION Moving by 2.922682 -1.430456 -4.718460
- | RE_POSITION Moving by 0.747985 -1.858603 -1.050543
- | RE_POSITION Moving by -0.061958 -2.133491 1.514057
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 302.53 PRESS = 0.0
- Etot = -77.3343 EKtot = 27.6549 EPtot = -104.9891
- BOND = 4.8090 ANGLE = 15.5129 DIHED = 32.5047
- 1-4 NB = 5.6492 1-4 EEL = 120.9418 VDWAALS = 1.1596
- EELEC = -285.5664 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.906009 0.791755 1.537054
- | RE_POSITION Moving by 1.114417 1.184139 -2.097846
- | RE_POSITION Moving by 0.026064 -0.711141 1.473394
- | RE_POSITION Moving by -1.492708 -0.183691 -0.596118
- | RE_POSITION Moving by 0.032890 -1.437864 -0.047613
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 412.41 PRESS = 0.0
- Etot = -50.9162 EKtot = 37.6983 EPtot = -88.6146
- BOND = 8.2672 ANGLE = 21.6205 DIHED = 32.5373
- 1-4 NB = 4.8356 1-4 EEL = 122.3547 VDWAALS = 4.9212
- EELEC = -283.1510 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.221637 -0.273561 1.025786
- | RE_POSITION Moving by 0.890491 -1.032208 -0.105519
- | RE_POSITION Moving by -0.556803 -0.224785 -2.985056
- | RE_POSITION Moving by -0.127582 1.638445 -1.943806
- | RE_POSITION Moving by 0.852961 2.119373 -1.615337
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 287.58 PRESS = 0.0
- Etot = -74.4903 EKtot = 26.2880 EPtot = -100.7783
- BOND = 8.3057 ANGLE = 17.5258 DIHED = 31.9084
- 1-4 NB = 5.7449 1-4 EEL = 125.3439 VDWAALS = 1.8795
- EELEC = -291.4864 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.958649 3.456580 1.361212
- | RE_POSITION Moving by -1.811418 -1.097660 3.075394
- | RE_POSITION Moving by -0.756536 -1.162280 0.346335
- | RE_POSITION Moving by -0.262945 0.218170 0.729607
- | RE_POSITION Moving by -0.779562 -1.016969 1.718545
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 289.97 PRESS = 0.0
- Etot = -77.0063 EKtot = 26.5062 EPtot = -103.5125
- BOND = 6.5484 ANGLE = 12.1652 DIHED = 31.7537
- 1-4 NB = 8.2627 1-4 EEL = 123.6614 VDWAALS = 0.2339
- EELEC = -286.1377 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) = 301.55 PRESS = 0.0
- Etot = -71.8415 EKtot = 27.5652 EPtot = -99.4067
- BOND = 6.0485 ANGLE = 18.9093 DIHED = 32.7806
- 1-4 NB = 6.7295 1-4 EEL = 123.8373 VDWAALS = 1.1717
- EELEC = -288.8836 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- R M S F L U C T U A T I O N S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 44.87 PRESS = 0.0
- Etot = 6.2360 EKtot = 4.1020 EPtot = 4.6651
- BOND = 2.0463 ANGLE = 3.5440 DIHED = 2.4928
- 1-4 NB = 1.2957 1-4 EEL = 4.6275 VDWAALS = 2.5338
- EELEC = 6.7060 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.49% of List )
- | Other 0.12 (99.51% of List )
- | List time 0.12 ( 0.15% of Nonbo)
- | Short_ene time 72.16 (98.39% of Direc)
- | Other 1.18 ( 1.61% of Direc)
- | Direct Ewald time 73.34 (93.75% of Ewald)
- | Force Adjust 0.17 ( 0.22% of Ewald)
- | Virial junk 0.14 ( 0.18% of Ewald)
- | Start synchronizatio 0.10 ( 0.13% of Ewald)
- | Other 4.47 ( 5.72% of Ewald)
- | Ewald time 78.23 (99.40% of Nonbo)
- | IPS excludes 0.06 ( 0.07% of Nonbo)
- | Other 0.30 ( 0.38% of Nonbo)
- | Nonbond force 78.70 (61.87% of Force)
- | Bond/Angle/Dihedral 47.92 (37.67% of Force)
- | Other 0.58 ( 0.46% of Force)
- | Force time 127.20 (81.17% of Runmd)
- | Shake time 2.46 ( 1.57% of Runmd)
- | Verlet update time 26.57 (16.96% of Runmd)
- | Other 0.47 ( 0.30% of Runmd)
- | Runmd Time 156.70 (100.0% of Total)
- | Other 0.02 ( 0.01% of Total)
- | Total time 156.71 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 145
- | Highest istack allocated: 29
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 156.70 Per Step(ms) = 0.16
- | ns/day = 1102.77 seconds/ns = 78.35
- | -----------------------------------------------------
- | Job began at 08:32:36.548 on 09/22/2020
- | Setup done at 08:32:36.566 on 09/22/2020
- | Run done at 08:35:13.262 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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