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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/6-R4
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACGLN-R4.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACGLN-R4.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACGLN-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 = 33.164
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 08:32:32
- NATOM = 40 NTYPES = 8 NBONH = 20 MBONA = 19
- NTHETH = 44 MTHETA = 25 NPHIH = 81 MPHIA = 62
- NHPARM = 0 NPARM = 0 NNB = 203 NRES = 3
- NBONA = 19 NTHETA = 25 NPHIA = 62 NUMBND = 16
- NUMANG = 35 NPTRA = 38 NATYP = 12 NPHB = 0
- IFBOX = 0 NMXRS = 18 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506284
- | Hollerith 125
- | Integer 27987
- | Max Pairs 780
- | nblistReal 480
- | nblist Int 1109290
- | Total 8405 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = -0.00000001
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 100.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 100. NUM_NOSHAKE = 0 CORRECTED RNDFP = 100.
- | TOTAL # of degrees of freedom (RNDF) = 100.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 579
- | TOTAL SIZE OF NONBOND LIST = 579
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 364.44 PRESS = 0.0
- Etot = -39.7701 EKtot = 36.2105 EPtot = -75.9806
- BOND = 0.7627 ANGLE = 4.4154 DIHED = 19.9032
- 1-4 NB = 8.3144 1-4 EEL = 157.2363 VDWAALS = -4.1892
- EELEC = -262.4235 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.469416 1.180199 -0.212931
- | RE_POSITION Moving by -0.665845 0.444927 0.318983
- | RE_POSITION Moving by -1.147394 2.209104 -1.159681
- | RE_POSITION Moving by -2.414225 0.913791 -0.456646
- | RE_POSITION Moving by 1.155037 -2.538331 -2.732936
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 461.30 PRESS = 0.0
- Etot = -39.5433 EKtot = 45.8345 EPtot = -85.3778
- BOND = 15.8362 ANGLE = 19.8683 DIHED = 43.7688
- 1-4 NB = 8.4774 1-4 EEL = 161.9351 VDWAALS = -1.5890
- EELEC = -333.6747 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.388208 -1.220026 -2.295647
- | RE_POSITION Moving by -0.243536 1.348115 1.528248
- | RE_POSITION Moving by 0.274456 1.267929 0.324701
- | RE_POSITION Moving by -0.615837 -0.685006 -2.240386
- | RE_POSITION Moving by -0.711164 0.869025 -1.189313
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 259.80 PRESS = 0.0
- Etot = -91.5945 EKtot = 25.8134 EPtot = -117.4079
- BOND = 5.2020 ANGLE = 17.4584 DIHED = 35.2942
- 1-4 NB = 6.5227 1-4 EEL = 164.9916 VDWAALS = -0.5737
- EELEC = -346.3031 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.467927 0.378827 -0.926743
- | RE_POSITION Moving by 2.084202 -1.818262 1.472709
- | RE_POSITION Moving by 0.434464 0.647106 0.832484
- | RE_POSITION Moving by 0.056981 2.031727 0.000759
- | RE_POSITION Moving by -0.591729 3.274555 -0.581744
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 309.61 PRESS = 0.0
- Etot = -75.0490 EKtot = 30.7623 EPtot = -105.8112
- BOND = 7.0427 ANGLE = 27.4922 DIHED = 36.3770
- 1-4 NB = 5.9199 1-4 EEL = 161.5968 VDWAALS = -0.5337
- EELEC = -343.7063 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.669477 2.115078 1.217956
- | RE_POSITION Moving by 1.304120 2.694875 -0.780016
- | RE_POSITION Moving by -0.875908 0.850042 -2.480824
- | RE_POSITION Moving by -1.345650 -1.108928 0.301558
- | RE_POSITION Moving by 1.078116 1.556373 -0.245023
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 232.04 PRESS = 0.0
- Etot = -92.4051 EKtot = 23.0551 EPtot = -115.4601
- BOND = 6.6588 ANGLE = 15.2457 DIHED = 42.7874
- 1-4 NB = 5.6612 1-4 EEL = 153.1474 VDWAALS = 3.1127
- EELEC = -342.0733 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.393046 -0.213147 0.967633
- | RE_POSITION Moving by 0.485105 1.060117 0.843907
- | RE_POSITION Moving by 2.097212 1.166024 -0.394143
- | RE_POSITION Moving by -0.466114 -2.456624 0.545945
- | RE_POSITION Moving by 1.792879 -0.005633 0.612212
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 301.77 PRESS = 0.0
- Etot = -90.4686 EKtot = 29.9838 EPtot = -120.4524
- BOND = 5.8872 ANGLE = 16.2453 DIHED = 34.9717
- 1-4 NB = 5.8706 1-4 EEL = 155.4004 VDWAALS = 3.0945
- EELEC = -341.9221 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.708876 -2.036439 -0.966269
- | RE_POSITION Moving by 1.377453 0.031509 -1.200088
- | RE_POSITION Moving by 1.994341 2.168177 -1.216056
- | RE_POSITION Moving by 3.000528 0.384952 1.787181
- | RE_POSITION Moving by -0.658409 -1.243414 1.734241
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 317.71 PRESS = 0.0
- Etot = -71.2496 EKtot = 31.5673 EPtot = -102.8168
- BOND = 5.5335 ANGLE = 22.8405 DIHED = 38.2595
- 1-4 NB = 7.3130 1-4 EEL = 158.5762 VDWAALS = 4.4936
- EELEC = -339.8331 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.635514 0.933722 -1.401122
- | RE_POSITION Moving by 1.411990 0.369483 1.171022
- | RE_POSITION Moving by -2.090997 -1.149052 2.618944
- | RE_POSITION Moving by 1.116653 -3.449669 -1.622866
- | RE_POSITION Moving by -0.287559 -3.338384 0.169172
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 270.88 PRESS = 0.0
- Etot = -82.6934 EKtot = 26.9142 EPtot = -109.6075
- BOND = 6.5814 ANGLE = 19.4326 DIHED = 43.0895
- 1-4 NB = 8.0773 1-4 EEL = 163.4221 VDWAALS = -1.3392
- EELEC = -348.8713 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.349961 -0.640565 -0.734264
- | RE_POSITION Moving by 0.171083 -0.204172 0.368146
- | RE_POSITION Moving by 0.164558 0.647824 -0.756202
- | RE_POSITION Moving by 2.357086 -2.173012 -0.301927
- | RE_POSITION Moving by 0.838985 0.865295 -2.136206
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 306.57 PRESS = 0.0
- Etot = -77.6537 EKtot = 30.4605 EPtot = -108.1142
- BOND = 12.9916 ANGLE = 13.0210 DIHED = 38.9824
- 1-4 NB = 4.7708 1-4 EEL = 158.4313 VDWAALS = 4.9186
- EELEC = -341.2299 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.842205 0.527063 1.081148
- | RE_POSITION Moving by 0.787191 -1.174643 0.220506
- | RE_POSITION Moving by 0.654322 -0.341490 0.493057
- | RE_POSITION Moving by 1.001091 -1.848852 0.714145
- | RE_POSITION Moving by 0.775253 -0.177795 1.534112
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 342.86 PRESS = 0.0
- Etot = -75.3851 EKtot = 34.0666 EPtot = -109.4518
- BOND = 5.1162 ANGLE = 18.4648 DIHED = 37.4375
- 1-4 NB = 7.1763 1-4 EEL = 162.7116 VDWAALS = -4.2335
- EELEC = -336.1248 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.569047 1.252645 3.046705
- | RE_POSITION Moving by 1.683445 1.722954 -0.004144
- | RE_POSITION Moving by 0.740356 -1.367671 0.530533
- | RE_POSITION Moving by -1.692500 -1.062818 1.729883
- | RE_POSITION Moving by -0.025035 -1.200801 3.330521
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 312.15 PRESS = 0.0
- Etot = -74.1743 EKtot = 31.0150 EPtot = -105.1894
- BOND = 7.2914 ANGLE = 25.3780 DIHED = 37.1684
- 1-4 NB = 7.0920 1-4 EEL = 155.1547 VDWAALS = 1.4139
- EELEC = -338.6878 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.001961 -0.528412 2.008111
- | RE_POSITION Moving by 3.179033 -1.191213 -0.675792
- | RE_POSITION Moving by 0.380917 0.484422 -1.125450
- | RE_POSITION Moving by -0.385154 -0.155336 0.825762
- | RE_POSITION Moving by 0.787020 1.366870 0.305652
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 307.32 PRESS = 0.0
- Etot = -78.8348 EKtot = 30.5354 EPtot = -109.3702
- BOND = 7.7518 ANGLE = 18.9579 DIHED = 40.7156
- 1-4 NB = 6.0947 1-4 EEL = 157.2281 VDWAALS = 4.3846
- EELEC = -344.5029 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.230697 1.836558 -0.142478
- | RE_POSITION Moving by 2.848925 1.134906 1.687659
- | RE_POSITION Moving by 1.043689 -1.419925 -2.679436
- | RE_POSITION Moving by 2.218131 -4.222516 -1.172445
- | RE_POSITION Moving by 1.495287 0.186689 0.028312
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 309.98 PRESS = 0.0
- Etot = -74.3821 EKtot = 30.7996 EPtot = -105.1817
- BOND = 6.8107 ANGLE = 22.3653 DIHED = 41.7550
- 1-4 NB = 7.6006 1-4 EEL = 164.7480 VDWAALS = -0.0145
- EELEC = -348.4469 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.555639 1.210439 -1.012877
- | RE_POSITION Moving by -2.155044 -0.388730 -1.005266
- | RE_POSITION Moving by -2.029201 -0.402150 -2.411433
- | RE_POSITION Moving by -0.946719 0.620685 -0.260054
- | RE_POSITION Moving by -0.239095 0.545469 -0.008118
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 311.82 PRESS = 0.0
- Etot = -80.4034 EKtot = 30.9819 EPtot = -111.3852
- BOND = 6.9678 ANGLE = 22.2299 DIHED = 35.4559
- 1-4 NB = 7.2962 1-4 EEL = 159.1377 VDWAALS = -1.0470
- EELEC = -341.4257 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.881520 -1.071550 1.699156
- | RE_POSITION Moving by -2.436356 -0.296556 -1.039638
- | RE_POSITION Moving by -0.182136 -2.733695 -0.141087
- | RE_POSITION Moving by 0.769488 -0.912070 0.936237
- | RE_POSITION Moving by 1.634753 0.202716 -1.304989
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 282.10 PRESS = 0.0
- Etot = -80.7513 EKtot = 28.0296 EPtot = -108.7810
- BOND = 5.1356 ANGLE = 21.8853 DIHED = 43.2185
- 1-4 NB = 8.7329 1-4 EEL = 167.0065 VDWAALS = 2.6462
- EELEC = -357.4060 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.326221 -1.020312 -0.317947
- | RE_POSITION Moving by 0.033662 -1.447270 3.711959
- | RE_POSITION Moving by -1.159287 1.386511 3.206421
- | RE_POSITION Moving by -0.659948 2.283118 -0.426893
- | RE_POSITION Moving by -2.803844 1.245466 0.117701
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 367.56 PRESS = 0.0
- Etot = -68.9159 EKtot = 36.5211 EPtot = -105.4370
- BOND = 7.7096 ANGLE = 19.1061 DIHED = 40.6184
- 1-4 NB = 6.7041 1-4 EEL = 163.4694 VDWAALS = -0.4267
- EELEC = -342.6180 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.886403 -1.004509 -0.094679
- | RE_POSITION Moving by 1.651348 1.597524 -0.800933
- | RE_POSITION Moving by -0.958952 1.276434 -1.330236
- | RE_POSITION Moving by -0.352148 2.252386 -2.491624
- | RE_POSITION Moving by 0.835423 -0.036311 -1.328164
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 282.72 PRESS = 0.0
- Etot = -71.7074 EKtot = 28.0910 EPtot = -99.7984
- BOND = 6.5469 ANGLE = 29.0441 DIHED = 36.4761
- 1-4 NB = 9.2149 1-4 EEL = 161.3806 VDWAALS = -3.4589
- EELEC = -339.0020 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.840805 0.048383 0.137383
- | RE_POSITION Moving by -1.085722 0.070607 0.161838
- | RE_POSITION Moving by 1.608983 0.535682 -0.562136
- | RE_POSITION Moving by 1.459018 0.082955 -2.624603
- | RE_POSITION Moving by -3.119587 1.218916 -0.828540
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 270.99 PRESS = 0.0
- Etot = -76.9170 EKtot = 26.9253 EPtot = -103.8423
- BOND = 11.4241 ANGLE = 18.4641 DIHED = 41.4037
- 1-4 NB = 8.3211 1-4 EEL = 161.6574 VDWAALS = -0.9586
- EELEC = -344.1542 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.240899 1.701275 -1.214114
- | RE_POSITION Moving by -1.024750 0.126964 -0.948758
- | RE_POSITION Moving by 1.254341 1.582325 1.126027
- | RE_POSITION Moving by 2.452905 2.768841 1.942359
- | RE_POSITION Moving by 0.825055 -0.621917 -0.336048
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 318.75 PRESS = 0.0
- Etot = -83.3159 EKtot = 31.6714 EPtot = -114.9873
- BOND = 6.6090 ANGLE = 18.5729 DIHED = 36.6801
- 1-4 NB = 6.3425 1-4 EEL = 157.6069 VDWAALS = 0.5713
- EELEC = -341.3699 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.575105 0.612417 -0.957603
- | RE_POSITION Moving by -0.836340 -0.569519 -1.172398
- | RE_POSITION Moving by 0.964021 -1.407042 1.809696
- | RE_POSITION Moving by -2.052381 0.008374 0.877029
- | RE_POSITION Moving by -1.873601 -2.689039 -1.166345
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 308.50 PRESS = 0.0
- Etot = -71.5450 EKtot = 30.6520 EPtot = -102.1970
- BOND = 8.1667 ANGLE = 22.7326 DIHED = 40.0397
- 1-4 NB = 7.0564 1-4 EEL = 158.6576 VDWAALS = -0.6291
- EELEC = -338.2209 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.347370 -0.976175 -0.899475
- | RE_POSITION Moving by -2.202169 -2.720983 0.600674
- | RE_POSITION Moving by 0.534219 -2.975529 -0.598447
- | RE_POSITION Moving by 0.826291 -0.243704 -1.147929
- | RE_POSITION Moving by 0.641072 0.465813 -0.933679
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 315.88 PRESS = 0.0
- Etot = -74.1549 EKtot = 31.3858 EPtot = -105.5407
- BOND = 7.3657 ANGLE = 22.5539 DIHED = 42.9288
- 1-4 NB = 5.0147 1-4 EEL = 156.8799 VDWAALS = 1.6144
- EELEC = -341.8981 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.080063 -0.451633 1.126946
- | RE_POSITION Moving by 1.177158 -1.341439 -0.516517
- | RE_POSITION Moving by 0.383468 -2.130336 -2.599234
- | RE_POSITION Moving by -1.672989 1.325078 -0.564425
- | RE_POSITION Moving by -1.490701 0.392042 0.532210
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 244.05 PRESS = 0.0
- Etot = -79.6640 EKtot = 24.2487 EPtot = -103.9127
- BOND = 4.9220 ANGLE = 28.6121 DIHED = 39.0333
- 1-4 NB = 6.0108 1-4 EEL = 156.4375 VDWAALS = -3.3937
- EELEC = -335.5348 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.148026 1.397792 -0.047758
- | RE_POSITION Moving by 0.372932 -0.917434 -1.340009
- | RE_POSITION Moving by -1.198951 0.489567 1.117809
- | RE_POSITION Moving by 0.498343 -1.839260 1.078436
- | RE_POSITION Moving by 0.741152 0.455055 0.035781
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 352.24 PRESS = 0.0
- Etot = -78.7448 EKtot = 34.9985 EPtot = -113.7433
- BOND = 7.0984 ANGLE = 20.6527 DIHED = 42.1886
- 1-4 NB = 7.0751 1-4 EEL = 159.9756 VDWAALS = 6.8713
- EELEC = -357.6051 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.122420 1.187182 0.534005
- | RE_POSITION Moving by 1.760545 -0.746374 0.411176
- | RE_POSITION Moving by 3.780743 -0.234909 -0.361532
- | RE_POSITION Moving by -0.210623 1.464580 0.725714
- | RE_POSITION Moving by -0.468747 0.068356 1.120431
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 290.32 PRESS = 0.0
- Etot = -81.0110 EKtot = 28.8460 EPtot = -109.8570
- BOND = 5.3836 ANGLE = 26.5535 DIHED = 36.6097
- 1-4 NB = 5.6757 1-4 EEL = 154.9686 VDWAALS = -1.3450
- EELEC = -337.7029 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.082567 2.989497 -1.089946
- | RE_POSITION Moving by 1.039147 0.824789 -0.921837
- | RE_POSITION Moving by -1.365380 -3.172958 -2.345297
- | RE_POSITION Moving by 0.932901 -0.388271 1.437181
- | RE_POSITION Moving by 0.636898 -2.667000 -1.568134
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 291.61 PRESS = 0.0
- Etot = -76.2610 EKtot = 28.9739 EPtot = -105.2349
- BOND = 4.0335 ANGLE = 27.5457 DIHED = 37.8104
- 1-4 NB = 6.1726 1-4 EEL = 156.6018 VDWAALS = 1.9684
- EELEC = -339.3671 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.696191 2.231408 -0.996164
- | RE_POSITION Moving by -2.360004 1.025662 0.787850
- | RE_POSITION Moving by -3.179269 -0.383780 -1.198162
- | RE_POSITION Moving by 2.174572 1.783664 1.009473
- | RE_POSITION Moving by -1.605715 -0.214019 0.498390
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 334.54 PRESS = 0.0
- Etot = -71.8189 EKtot = 33.2394 EPtot = -105.0583
- BOND = 4.8716 ANGLE = 25.6448 DIHED = 37.3121
- 1-4 NB = 6.6452 1-4 EEL = 155.6643 VDWAALS = 2.7737
- EELEC = -337.9701 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.976771 1.669580 1.394408
- | RE_POSITION Moving by 1.800782 0.123889 -1.134985
- | RE_POSITION Moving by -1.845487 -2.441456 0.843094
- | RE_POSITION Moving by -1.837301 2.564102 1.077139
- | RE_POSITION Moving by -1.147168 1.424974 -3.415213
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 288.48 PRESS = 0.0
- Etot = -87.3046 EKtot = 28.6636 EPtot = -115.9681
- BOND = 4.1188 ANGLE = 17.5804 DIHED = 35.6290
- 1-4 NB = 5.8975 1-4 EEL = 157.0139 VDWAALS = -0.9176
- EELEC = -335.2902 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.428033 2.158761 2.316677
- | RE_POSITION Moving by -1.862586 1.789528 1.690920
- | RE_POSITION Moving by -0.308604 -0.634135 -0.893615
- | RE_POSITION Moving by 0.029631 -0.395222 -2.880714
- | RE_POSITION Moving by 0.333728 -0.750759 0.786332
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 303.30 PRESS = 0.0
- Etot = -79.3512 EKtot = 30.1356 EPtot = -109.4868
- BOND = 8.3325 ANGLE = 22.3207 DIHED = 35.8829
- 1-4 NB = 6.8547 1-4 EEL = 157.3399 VDWAALS = -3.3693
- EELEC = -336.8481 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.224535 1.904172 -0.435862
- | RE_POSITION Moving by 0.799129 0.555677 1.013812
- | RE_POSITION Moving by -1.785968 -2.010040 -1.101848
- | RE_POSITION Moving by -0.943209 -1.049696 -0.591036
- | RE_POSITION Moving by -2.337971 1.042649 -0.845727
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 296.55 PRESS = 0.0
- Etot = -69.6560 EKtot = 29.4648 EPtot = -99.1208
- BOND = 6.6094 ANGLE = 27.4076 DIHED = 41.1311
- 1-4 NB = 4.8949 1-4 EEL = 158.1217 VDWAALS = 7.0946
- EELEC = -344.3800 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.808401 -2.433819 -0.028100
- | RE_POSITION Moving by 0.148461 -0.617314 -1.441520
- | RE_POSITION Moving by 1.507046 1.508685 -1.433019
- | RE_POSITION Moving by 1.038036 2.392054 -3.188462
- | RE_POSITION Moving by 3.037057 0.133841 -0.138536
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 373.24 PRESS = 0.0
- Etot = -72.7385 EKtot = 37.0850 EPtot = -109.8236
- BOND = 7.4993 ANGLE = 20.0052 DIHED = 35.5609
- 1-4 NB = 7.1272 1-4 EEL = 160.5842 VDWAALS = 1.9756
- EELEC = -342.5759 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.070205 -1.879160 0.165922
- | RE_POSITION Moving by 2.346337 -0.949349 -1.570794
- | RE_POSITION Moving by 2.466775 -2.601505 -1.474218
- | RE_POSITION Moving by 0.685093 -0.923805 -1.511005
- | RE_POSITION Moving by -1.296161 0.136384 1.189152
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 327.34 PRESS = 0.0
- Etot = -80.2253 EKtot = 32.5240 EPtot = -112.7493
- BOND = 5.8261 ANGLE = 18.3647 DIHED = 42.2987
- 1-4 NB = 7.3593 1-4 EEL = 154.9007 VDWAALS = -1.9825
- EELEC = -339.5163 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.764231 -1.585070 2.204867
- | RE_POSITION Moving by -1.692796 -2.431603 -0.362470
- | RE_POSITION Moving by -1.873828 -1.227838 -0.908239
- | RE_POSITION Moving by 3.447099 -0.432298 0.489248
- | RE_POSITION Moving by 3.296252 -1.842359 -2.312020
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 294.04 PRESS = 0.0
- Etot = -79.5378 EKtot = 29.2156 EPtot = -108.7534
- BOND = 5.7657 ANGLE = 19.7164 DIHED = 46.7384
- 1-4 NB = 5.8437 1-4 EEL = 157.2424 VDWAALS = 8.9071
- EELEC = -352.9671 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.713802 -1.665675 1.051993
- | RE_POSITION Moving by 0.008577 -2.040540 -0.051349
- | RE_POSITION Moving by -1.480436 -2.880797 0.501144
- | RE_POSITION Moving by -0.714039 -2.547826 -0.122845
- | RE_POSITION Moving by 0.963500 -1.308787 0.990124
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 334.35 PRESS = 0.0
- Etot = -78.0153 EKtot = 33.2205 EPtot = -111.2358
- BOND = 8.8355 ANGLE = 17.6267 DIHED = 42.9639
- 1-4 NB = 5.0387 1-4 EEL = 155.8846 VDWAALS = 2.5588
- EELEC = -344.1441 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.624500 1.108298 1.111835
- | RE_POSITION Moving by 2.909589 1.855201 -0.959073
- | RE_POSITION Moving by 1.475675 0.226145 -1.377890
- | RE_POSITION Moving by 1.388545 -2.875889 -0.550578
- | RE_POSITION Moving by 0.356233 2.036781 0.027024
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 222.38 PRESS = 0.0
- Etot = -85.7345 EKtot = 22.0954 EPtot = -107.8299
- BOND = 7.8998 ANGLE = 16.8029 DIHED = 40.5410
- 1-4 NB = 6.9646 1-4 EEL = 159.2522 VDWAALS = -0.6766
- EELEC = -338.6139 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.417242 -0.899761 1.852276
- | RE_POSITION Moving by -2.448677 0.710130 0.783310
- | RE_POSITION Moving by -3.987610 3.866666 0.411611
- | RE_POSITION Moving by -2.780920 0.453780 -0.249476
- | RE_POSITION Moving by -3.866503 1.127282 -2.837498
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 222.76 PRESS = 0.0
- Etot = -97.5772 EKtot = 22.1329 EPtot = -119.7101
- BOND = 5.4493 ANGLE = 16.0175 DIHED = 42.9392
- 1-4 NB = 6.0083 1-4 EEL = 160.8052 VDWAALS = -3.1863
- EELEC = -347.7432 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.382068 0.383729 -4.472225
- | RE_POSITION Moving by 2.135298 -1.141686 -0.674918
- | RE_POSITION Moving by 1.355832 0.005610 0.715199
- | RE_POSITION Moving by 2.495035 -2.791800 1.705227
- | RE_POSITION Moving by 1.671830 0.386771 -1.197757
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 304.87 PRESS = 0.0
- Etot = -83.2717 EKtot = 30.2915 EPtot = -113.5633
- BOND = 6.2750 ANGLE = 17.7171 DIHED = 38.4309
- 1-4 NB = 5.6121 1-4 EEL = 158.0464 VDWAALS = -2.7882
- EELEC = -336.8566 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.601790 0.091760 0.469375
- | RE_POSITION Moving by -0.334060 -3.713309 -1.334692
- | RE_POSITION Moving by 0.989493 -2.177959 0.109084
- | RE_POSITION Moving by -1.299626 -0.606639 2.441363
- | RE_POSITION Moving by -3.684585 -1.641755 3.234173
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 315.47 PRESS = 0.0
- Etot = -77.8085 EKtot = 31.3449 EPtot = -109.1534
- BOND = 6.4650 ANGLE = 24.2216 DIHED = 38.8012
- 1-4 NB = 4.1485 1-4 EEL = 152.3119 VDWAALS = -1.9074
- EELEC = -333.1941 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.104744 -1.314154 0.889591
- | RE_POSITION Moving by -1.095888 -0.842935 1.312709
- | RE_POSITION Moving by -0.900873 -0.234532 -0.112001
- | RE_POSITION Moving by -1.465103 0.615654 1.690216
- | RE_POSITION Moving by -0.630238 -0.231136 0.311908
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 227.65 PRESS = 0.0
- Etot = -84.9490 EKtot = 22.6190 EPtot = -107.5681
- BOND = 6.7105 ANGLE = 26.2851 DIHED = 41.8521
- 1-4 NB = 4.6425 1-4 EEL = 152.8137 VDWAALS = -3.7116
- EELEC = -336.1603 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.067212 -1.851582 1.480441
- | RE_POSITION Moving by 2.128688 -0.259536 0.701944
- | RE_POSITION Moving by 0.319574 0.731781 1.218942
- | RE_POSITION Moving by 1.378343 -0.581818 -0.080314
- | RE_POSITION Moving by 1.083002 -2.983126 -0.510355
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 310.62 PRESS = 0.0
- Etot = -80.9473 EKtot = 30.8626 EPtot = -111.8099
- BOND = 9.5897 ANGLE = 18.4095 DIHED = 39.5431
- 1-4 NB = 4.3513 1-4 EEL = 153.2978 VDWAALS = 1.6970
- EELEC = -338.6981 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.093144 -1.363852 -0.406643
- | RE_POSITION Moving by -0.156875 -1.221253 -0.488536
- | RE_POSITION Moving by -1.061755 -0.227321 -1.427020
- | RE_POSITION Moving by -0.280907 -1.277330 -1.628892
- | RE_POSITION Moving by -2.054448 0.954420 0.820541
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 305.03 PRESS = 0.0
- Etot = -71.3097 EKtot = 30.3075 EPtot = -101.6172
- BOND = 7.9967 ANGLE = 29.4710 DIHED = 41.7298
- 1-4 NB = 7.3100 1-4 EEL = 157.4682 VDWAALS = -2.1236
- EELEC = -343.4692 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.357404 -0.742328 1.127444
- | RE_POSITION Moving by 0.511989 0.257921 2.349695
- | RE_POSITION Moving by 0.091226 -0.612100 -0.824095
- | RE_POSITION Moving by 1.006719 0.247624 -1.436439
- | RE_POSITION Moving by -0.074762 -1.804361 -1.105604
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 302.04 PRESS = 0.0
- Etot = -80.6681 EKtot = 30.0105 EPtot = -110.6786
- BOND = 4.1887 ANGLE = 22.4030 DIHED = 38.6649
- 1-4 NB = 5.7869 1-4 EEL = 157.8453 VDWAALS = 2.7188
- EELEC = -342.2862 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -5.523409 -2.204446 0.805586
- | RE_POSITION Moving by -0.281168 1.757395 1.477721
- | RE_POSITION Moving by 3.181282 1.525167 0.149792
- | RE_POSITION Moving by 0.155806 -0.281440 -0.868510
- | RE_POSITION Moving by 0.237102 -0.329668 0.334583
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 337.99 PRESS = 0.0
- Etot = -64.5507 EKtot = 33.5827 EPtot = -98.1334
- BOND = 9.6320 ANGLE = 31.1273 DIHED = 35.8306
- 1-4 NB = 6.1040 1-4 EEL = 156.4718 VDWAALS = 2.4775
- EELEC = -339.7765 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.133797 0.484103 -0.004430
- | RE_POSITION Moving by 0.134525 -0.067957 0.710615
- | RE_POSITION Moving by -0.956898 -0.170780 0.896834
- | RE_POSITION Moving by -0.451553 3.154016 1.756468
- | RE_POSITION Moving by 0.703429 -0.679751 0.414004
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 363.80 PRESS = 0.0
- Etot = -64.7129 EKtot = 36.1467 EPtot = -100.8596
- BOND = 5.6349 ANGLE = 18.6413 DIHED = 43.8081
- 1-4 NB = 8.0376 1-4 EEL = 159.2954 VDWAALS = 2.2496
- EELEC = -338.5264 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.357731 -2.682467 -0.903495
- | RE_POSITION Moving by 1.246004 1.037212 -1.161815
- | RE_POSITION Moving by 0.428131 0.586729 -0.121784
- | RE_POSITION Moving by 0.021223 1.703509 -2.650669
- | RE_POSITION Moving by 0.696417 -0.245237 -2.980485
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 279.67 PRESS = 0.0
- Etot = -77.2318 EKtot = 27.7883 EPtot = -105.0201
- BOND = 5.3476 ANGLE = 23.8591 DIHED = 41.6293
- 1-4 NB = 6.6524 1-4 EEL = 157.6777 VDWAALS = -0.3435
- EELEC = -339.8428 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.001595 0.121679 0.312003
- | RE_POSITION Moving by 0.050236 0.855685 0.736517
- | RE_POSITION Moving by -2.954725 0.171258 -1.132777
- | RE_POSITION Moving by 1.617427 0.926550 0.665122
- | RE_POSITION Moving by 0.504605 0.505058 0.212302
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 299.11 PRESS = 0.0
- Etot = -72.9172 EKtot = 29.7196 EPtot = -102.6368
- BOND = 7.9793 ANGLE = 22.1186 DIHED = 41.0299
- 1-4 NB = 5.2350 1-4 EEL = 159.3485 VDWAALS = -1.4692
- EELEC = -336.8788 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.171016 -3.159154 0.093207
- | RE_POSITION Moving by 2.029147 -0.341919 2.470826
- | RE_POSITION Moving by 0.561480 1.619611 -0.415788
- | RE_POSITION Moving by 4.125748 -0.105501 -0.885006
- | RE_POSITION Moving by 1.726745 0.951458 0.850416
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 306.87 PRESS = 0.0
- Etot = -77.4301 EKtot = 30.4900 EPtot = -107.9201
- BOND = 5.4973 ANGLE = 18.0212 DIHED = 41.0585
- 1-4 NB = 6.3653 1-4 EEL = 152.9331 VDWAALS = -0.3178
- EELEC = -331.4776 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.638232 -0.931218 0.194371
- | RE_POSITION Moving by 1.022055 0.263535 -1.697680
- | RE_POSITION Moving by -1.658863 3.238546 -3.662284
- | RE_POSITION Moving by 1.544921 1.329057 0.040782
- | RE_POSITION Moving by -0.816821 0.253168 -1.826006
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 314.41 PRESS = 0.0
- Etot = -74.1578 EKtot = 31.2401 EPtot = -105.3979
- BOND = 6.4939 ANGLE = 22.2278 DIHED = 39.7912
- 1-4 NB = 7.8923 1-4 EEL = 165.7842 VDWAALS = 1.1665
- EELEC = -348.7536 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.608415 -3.479390 1.257617
- | RE_POSITION Moving by 0.131367 -2.147645 0.149629
- | RE_POSITION Moving by 0.362106 -2.975677 -0.212579
- | RE_POSITION Moving by -0.732929 0.903767 -2.210304
- | RE_POSITION Moving by 1.072507 -0.388299 -0.430630
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 232.02 PRESS = 0.0
- Etot = -91.9973 EKtot = 23.0535 EPtot = -115.0507
- BOND = 4.9153 ANGLE = 16.1044 DIHED = 40.3521
- 1-4 NB = 9.3731 1-4 EEL = 166.3527 VDWAALS = 1.8602
- EELEC = -354.0086 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.147873 0.822045 -1.019376
- | RE_POSITION Moving by 1.422689 0.111454 -0.269191
- | RE_POSITION Moving by 1.390179 -2.798550 2.131017
- | RE_POSITION Moving by 0.468782 1.066340 1.446778
- | RE_POSITION Moving by 2.105622 3.559240 1.809349
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 273.02 PRESS = 0.0
- Etot = -73.5514 EKtot = 27.1270 EPtot = -100.6785
- BOND = 8.1002 ANGLE = 19.0324 DIHED = 44.1398
- 1-4 NB = 7.0177 1-4 EEL = 161.0412 VDWAALS = 0.1882
- EELEC = -340.1980 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.557621 -0.972309 1.107563
- | RE_POSITION Moving by 1.616882 -5.051480 1.762425
- | RE_POSITION Moving by -3.209772 -5.084527 0.608763
- | RE_POSITION Moving by -0.333045 -1.436695 0.085005
- | RE_POSITION Moving by -0.883542 -0.809957 0.635560
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 255.02 PRESS = 0.0
- Etot = -86.1412 EKtot = 25.3389 EPtot = -111.4801
- BOND = 8.3329 ANGLE = 24.5002 DIHED = 40.2699
- 1-4 NB = 6.7640 1-4 EEL = 162.6083 VDWAALS = 0.3490
- EELEC = -354.3044 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.701478 1.933899 -0.933413
- | RE_POSITION Moving by 0.656327 2.060182 -1.576806
- | RE_POSITION Moving by 2.846478 -0.430715 -0.083805
- | RE_POSITION Moving by 0.459910 0.718570 -1.142398
- | RE_POSITION Moving by -1.314546 -1.660428 1.023250
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 273.80 PRESS = 0.0
- Etot = -84.0638 EKtot = 27.2045 EPtot = -111.2683
- BOND = 5.7673 ANGLE = 19.9138 DIHED = 39.0418
- 1-4 NB = 6.4717 1-4 EEL = 155.2688 VDWAALS = 2.6309
- EELEC = -340.3626 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.565382 -0.601720 2.218357
- | RE_POSITION Moving by 0.294298 -0.050258 1.612361
- | RE_POSITION Moving by -0.231431 -1.014467 0.845969
- | RE_POSITION Moving by 0.421928 0.609185 0.035573
- | RE_POSITION Moving by -0.441102 0.192043 1.619967
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 326.18 PRESS = 0.0
- Etot = -79.9605 EKtot = 32.4093 EPtot = -112.3697
- BOND = 6.3552 ANGLE = 22.0800 DIHED = 42.1373
- 1-4 NB = 5.8023 1-4 EEL = 161.2726 VDWAALS = -1.6212
- EELEC = -348.3958 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.215852 -1.067145 -0.536920
- | RE_POSITION Moving by -0.650098 -0.001259 2.544496
- | RE_POSITION Moving by 0.141386 0.692036 1.993308
- | RE_POSITION Moving by -0.099638 -2.436222 -0.614623
- | RE_POSITION Moving by 0.686773 -2.246046 -0.707502
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 286.64 PRESS = 0.0
- Etot = -79.1672 EKtot = 28.4800 EPtot = -107.6472
- BOND = 5.0487 ANGLE = 27.9715 DIHED = 38.0706
- 1-4 NB = 5.2524 1-4 EEL = 149.1272 VDWAALS = -1.0249
- EELEC = -332.0927 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.229271 -3.918071 -1.088578
- | RE_POSITION Moving by 1.074002 1.607297 -1.458898
- | RE_POSITION Moving by 1.984666 -0.739666 -0.310787
- | RE_POSITION Moving by 0.964367 -1.629647 0.279097
- | RE_POSITION Moving by -1.940957 -1.564560 1.430717
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 313.07 PRESS = 0.0
- Etot = -80.1497 EKtot = 31.1069 EPtot = -111.2566
- BOND = 5.7776 ANGLE = 19.2542 DIHED = 47.5191
- 1-4 NB = 7.7734 1-4 EEL = 161.2544 VDWAALS = 2.4859
- EELEC = -355.3212 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.848812 -1.031301 0.904462
- | RE_POSITION Moving by 0.331211 -0.000326 2.087469
- | RE_POSITION Moving by 0.886864 0.097194 1.239760
- | RE_POSITION Moving by 3.848131 0.201340 -0.567817
- | RE_POSITION Moving by -0.620061 1.313590 1.205769
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 280.58 PRESS = 0.0
- Etot = -84.0992 EKtot = 27.8780 EPtot = -111.9771
- BOND = 8.1611 ANGLE = 19.3069 DIHED = 44.3988
- 1-4 NB = 5.3082 1-4 EEL = 160.4756 VDWAALS = -1.0690
- EELEC = -348.5589 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.135998 -0.599971 1.264954
- | RE_POSITION Moving by -2.715590 2.278090 -0.519955
- | RE_POSITION Moving by 2.442412 2.090290 0.902992
- | RE_POSITION Moving by 1.031556 0.511549 0.134906
- | RE_POSITION Moving by -2.298166 -0.615024 -2.253069
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 348.14 PRESS = 0.0
- Etot = -74.8736 EKtot = 34.5913 EPtot = -109.4649
- BOND = 4.5999 ANGLE = 22.5731 DIHED = 43.9711
- 1-4 NB = 6.0135 1-4 EEL = 153.0382 VDWAALS = 4.8028
- EELEC = -344.4636 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.209870 0.225012 -0.156145
- | RE_POSITION Moving by 0.215133 -0.712107 0.151775
- | RE_POSITION Moving by 0.568179 0.871999 -0.411392
- | RE_POSITION Moving by 0.977033 0.090771 0.180877
- | RE_POSITION Moving by -0.035248 0.625715 -1.622170
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 328.94 PRESS = 0.0
- Etot = -81.4871 EKtot = 32.6836 EPtot = -114.1707
- BOND = 8.0628 ANGLE = 17.3552 DIHED = 45.7763
- 1-4 NB = 6.1081 1-4 EEL = 165.0777 VDWAALS = 0.3625
- EELEC = -356.9133 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.843956 -1.357003 1.540532
- | RE_POSITION Moving by -0.985735 -0.827311 0.888958
- | RE_POSITION Moving by 0.740944 -0.672788 -0.087665
- | RE_POSITION Moving by 0.243056 -0.765309 1.675075
- | RE_POSITION Moving by -0.806800 0.738866 0.543324
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 356.17 PRESS = 0.0
- Etot = -80.8742 EKtot = 35.3889 EPtot = -116.2631
- BOND = 6.3383 ANGLE = 20.8794 DIHED = 35.1731
- 1-4 NB = 5.9733 1-4 EEL = 153.9255 VDWAALS = 7.8261
- EELEC = -346.3787 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.431889 -1.282122 -1.058640
- | RE_POSITION Moving by -2.028718 0.382384 3.083796
- | RE_POSITION Moving by 0.673354 -0.405790 -0.272263
- | RE_POSITION Moving by -0.692402 1.726905 -1.099470
- | RE_POSITION Moving by -2.993895 -1.146667 -2.170154
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 250.35 PRESS = 0.0
- Etot = -82.4620 EKtot = 24.8742 EPtot = -107.3362
- BOND = 6.5308 ANGLE = 23.7658 DIHED = 43.3547
- 1-4 NB = 5.4337 1-4 EEL = 161.2221 VDWAALS = -1.4894
- EELEC = -346.1539 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.102245 -2.694150 1.471529
- | RE_POSITION Moving by 1.459349 0.747023 -1.031804
- | RE_POSITION Moving by 3.334033 -0.221982 0.497030
- | RE_POSITION Moving by 1.978519 0.291195 -0.887859
- | RE_POSITION Moving by -1.540634 -3.072288 0.009367
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 306.28 PRESS = 0.0
- Etot = -84.3200 EKtot = 30.4322 EPtot = -114.7522
- BOND = 3.1473 ANGLE = 18.6634 DIHED = 46.5057
- 1-4 NB = 7.8728 1-4 EEL = 159.9818 VDWAALS = 1.6238
- EELEC = -352.5470 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.782530 -0.724263 2.961864
- | RE_POSITION Moving by -0.821289 -1.177460 -1.214805
- | RE_POSITION Moving by 2.036248 -0.063614 -0.484005
- | RE_POSITION Moving by 0.291191 -0.085113 -0.808385
- | RE_POSITION Moving by 0.461282 -1.587759 1.346887
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 290.85 PRESS = 0.0
- Etot = -79.9933 EKtot = 28.8984 EPtot = -108.8918
- BOND = 9.4688 ANGLE = 17.1782 DIHED = 40.8281
- 1-4 NB = 7.6243 1-4 EEL = 162.0979 VDWAALS = -2.9895
- EELEC = -343.0996 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.598586 -1.641909 0.588077
- | RE_POSITION Moving by 2.997482 -1.696381 -2.187937
- | RE_POSITION Moving by 1.187217 -0.921794 -0.559933
- | RE_POSITION Moving by -1.173406 0.959674 -0.111119
- | RE_POSITION Moving by -1.142208 -0.051533 1.216520
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 312.67 PRESS = 0.0
- Etot = -80.6954 EKtot = 31.0666 EPtot = -111.7620
- BOND = 5.4371 ANGLE = 17.8096 DIHED = 42.1303
- 1-4 NB = 7.3144 1-4 EEL = 157.9497 VDWAALS = -2.7162
- EELEC = -339.6870 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.275410 -1.326005 -0.309170
- | RE_POSITION Moving by 0.369219 0.879105 1.476320
- | RE_POSITION Moving by 1.793361 1.414488 0.709274
- | RE_POSITION Moving by 3.387688 -1.484064 1.101187
- | RE_POSITION Moving by 0.997384 0.040101 0.580362
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 324.25 PRESS = 0.0
- Etot = -73.1026 EKtot = 32.2176 EPtot = -105.3202
- BOND = 9.2425 ANGLE = 21.5060 DIHED = 38.5983
- 1-4 NB = 6.2471 1-4 EEL = 158.7150 VDWAALS = -0.5670
- EELEC = -339.0622 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.733093 -1.213759 0.620594
- | RE_POSITION Moving by -1.389152 -0.703980 1.032815
- | RE_POSITION Moving by 1.039204 -0.397317 -0.945243
- | RE_POSITION Moving by 0.427401 2.243398 -0.580140
- | RE_POSITION Moving by -0.247856 -0.008020 -1.894153
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 325.25 PRESS = 0.0
- Etot = -76.1859 EKtot = 32.3168 EPtot = -108.5027
- BOND = 7.3046 ANGLE = 26.0372 DIHED = 38.2286
- 1-4 NB = 4.6316 1-4 EEL = 158.9504 VDWAALS = -1.2006
- EELEC = -342.4545 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.596939 1.150978 0.806966
- | RE_POSITION Moving by -2.736793 0.038753 -0.022323
- | RE_POSITION Moving by 2.680937 1.237753 -3.791783
- | RE_POSITION Moving by -0.537949 0.321554 -3.473054
- | RE_POSITION Moving by 1.261826 -1.791145 0.462906
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 309.09 PRESS = 0.0
- Etot = -76.4945 EKtot = 30.7112 EPtot = -107.2056
- BOND = 6.2184 ANGLE = 25.5346 DIHED = 39.5989
- 1-4 NB = 8.6177 1-4 EEL = 162.6579 VDWAALS = 2.9098
- EELEC = -352.7429 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.005216 0.577071 -0.986172
- | RE_POSITION Moving by -2.208426 1.260522 0.134963
- | RE_POSITION Moving by 0.638392 1.499681 0.056945
- | RE_POSITION Moving by 1.109790 1.926191 -1.440373
- | RE_POSITION Moving by 0.019326 -2.511161 -0.327639
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 289.67 PRESS = 0.0
- Etot = -74.0867 EKtot = 28.7817 EPtot = -102.8684
- BOND = 10.8897 ANGLE = 23.4482 DIHED = 40.1947
- 1-4 NB = 4.2976 1-4 EEL = 151.4433 VDWAALS = -0.4550
- EELEC = -332.6869 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.750090 -1.015109 0.518937
- | RE_POSITION Moving by -0.010408 -0.423861 -2.280931
- | RE_POSITION Moving by -0.271981 3.086113 -0.847274
- | RE_POSITION Moving by -1.872103 0.175183 0.383377
- | RE_POSITION Moving by -2.206802 -0.038577 -0.086871
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 272.43 PRESS = 0.0
- Etot = -86.5990 EKtot = 27.0683 EPtot = -113.6673
- BOND = 5.9700 ANGLE = 23.7072 DIHED = 40.6525
- 1-4 NB = 6.7060 1-4 EEL = 164.8648 VDWAALS = 1.8059
- EELEC = -357.3738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.312703 -0.048996 1.361912
- | RE_POSITION Moving by -1.391664 -2.873336 -0.715591
- | RE_POSITION Moving by 1.174218 -2.525038 0.056875
- | RE_POSITION Moving by 0.203370 -2.318731 -3.597715
- | RE_POSITION Moving by 2.442224 -3.268972 -3.426096
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 303.80 PRESS = 0.0
- Etot = -71.2528 EKtot = 30.1858 EPtot = -101.4386
- BOND = 6.6217 ANGLE = 28.6300 DIHED = 39.0217
- 1-4 NB = 10.4158 1-4 EEL = 159.7388 VDWAALS = 0.2324
- EELEC = -346.0989 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.436815 0.252684 -0.153968
- | RE_POSITION Moving by -0.949503 1.019202 -0.977416
- | RE_POSITION Moving by 1.951935 3.348750 -1.257992
- | RE_POSITION Moving by -0.094346 1.739115 0.985124
- | RE_POSITION Moving by -0.115604 0.449523 1.074146
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 282.28 PRESS = 0.0
- Etot = -84.0206 EKtot = 28.0473 EPtot = -112.0679
- BOND = 8.3758 ANGLE = 20.3152 DIHED = 36.0833
- 1-4 NB = 4.9378 1-4 EEL = 161.3436 VDWAALS = 0.9330
- EELEC = -344.0566 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.893980 0.727879 1.224981
- | RE_POSITION Moving by -0.390734 -0.668968 -0.354137
- | RE_POSITION Moving by -1.877273 2.020532 1.455159
- | RE_POSITION Moving by 0.377060 0.770669 1.163895
- | RE_POSITION Moving by 1.304879 -3.515858 -0.471270
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 322.05 PRESS = 0.0
- Etot = -74.1420 EKtot = 31.9989 EPtot = -106.1409
- BOND = 4.7083 ANGLE = 24.2612 DIHED = 36.6489
- 1-4 NB = 5.3314 1-4 EEL = 152.5506 VDWAALS = 3.2677
- EELEC = -332.9089 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.910171 -1.631011 0.947164
- | RE_POSITION Moving by -0.610329 0.782760 1.641733
- | RE_POSITION Moving by -0.271179 0.124374 0.485466
- | RE_POSITION Moving by -0.025081 0.707857 -0.035349
- | RE_POSITION Moving by 1.669931 -1.996651 1.769823
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 308.60 PRESS = 0.0
- Etot = -82.6968 EKtot = 30.6628 EPtot = -113.3596
- BOND = 3.7720 ANGLE = 20.8942 DIHED = 38.6544
- 1-4 NB = 7.3666 1-4 EEL = 157.9303 VDWAALS = 3.1960
- EELEC = -345.1731 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.260693 2.587696 -0.482789
- | RE_POSITION Moving by -2.069520 -1.991298 -0.273212
- | RE_POSITION Moving by -4.511680 -1.501066 2.003715
- | RE_POSITION Moving by -0.843851 0.871090 0.072329
- | RE_POSITION Moving by -1.257528 3.337219 0.563894
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 292.53 PRESS = 0.0
- Etot = -80.7594 EKtot = 29.0657 EPtot = -109.8250
- BOND = 5.9566 ANGLE = 20.8827 DIHED = 38.0821
- 1-4 NB = 6.4187 1-4 EEL = 161.0772 VDWAALS = -1.7180
- EELEC = -340.5243 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.326146 1.876722 2.310628
- | RE_POSITION Moving by -0.254226 0.641517 0.897635
- | RE_POSITION Moving by -1.285801 0.859075 1.797528
- | RE_POSITION Moving by -0.470946 0.921279 2.688117
- | RE_POSITION Moving by -0.055925 -1.189817 -0.557071
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 297.47 PRESS = 0.0
- Etot = -80.5667 EKtot = 29.5562 EPtot = -110.1229
- BOND = 5.5514 ANGLE = 21.1334 DIHED = 40.6458
- 1-4 NB = 6.6492 1-4 EEL = 153.6042 VDWAALS = -1.1363
- EELEC = -336.5705 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.536121 -1.631408 0.043718
- | RE_POSITION Moving by 1.287966 1.477118 -0.490616
- | RE_POSITION Moving by 2.187904 -1.298344 -0.309625
- | RE_POSITION Moving by -0.749714 -0.170002 0.402564
- | RE_POSITION Moving by -1.515998 -1.327904 -0.103877
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 323.49 PRESS = 0.0
- Etot = -72.0521 EKtot = 32.1422 EPtot = -104.1942
- BOND = 7.2037 ANGLE = 21.7071 DIHED = 44.4728
- 1-4 NB = 5.1427 1-4 EEL = 155.6339 VDWAALS = -1.4625
- EELEC = -336.8918 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.537328 -3.959096 -0.162647
- | RE_POSITION Moving by -2.044247 0.350477 0.015999
- | RE_POSITION Moving by -1.132825 0.671048 2.035135
- | RE_POSITION Moving by 0.484633 1.838361 0.633590
- | RE_POSITION Moving by 0.006818 1.402018 -0.557943
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 300.71 PRESS = 0.0
- Etot = -72.2131 EKtot = 29.8785 EPtot = -102.0917
- BOND = 3.9499 ANGLE = 25.4823 DIHED = 43.0674
- 1-4 NB = 5.5204 1-4 EEL = 158.7195 VDWAALS = 0.1384
- EELEC = -338.9696 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.222388 -1.158982 -0.133179
- | RE_POSITION Moving by 1.434216 -5.063106 -0.287226
- | RE_POSITION Moving by 1.468147 -1.907535 -2.262755
- | RE_POSITION Moving by 0.533988 -0.585306 -0.336866
- | RE_POSITION Moving by 3.540190 -3.220587 -2.831631
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 286.06 PRESS = 0.0
- Etot = -77.9806 EKtot = 28.4233 EPtot = -106.4039
- BOND = 7.8547 ANGLE = 21.1773 DIHED = 41.6790
- 1-4 NB = 7.0813 1-4 EEL = 158.8712 VDWAALS = 0.1047
- EELEC = -343.1721 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.135026 0.351187 -2.153999
- | RE_POSITION Moving by 3.093338 -0.250753 -0.874504
- | RE_POSITION Moving by 0.535096 -0.751026 3.962468
- | RE_POSITION Moving by 0.438457 -0.798321 0.354256
- | RE_POSITION Moving by 0.077414 -0.620219 0.340258
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 318.34 PRESS = 0.0
- Etot = -69.4035 EKtot = 31.6304 EPtot = -101.0339
- BOND = 10.1287 ANGLE = 22.3260 DIHED = 42.5858
- 1-4 NB = 6.9423 1-4 EEL = 160.0510 VDWAALS = 0.9620
- EELEC = -344.0296 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.402697 -2.799692 1.215330
- | RE_POSITION Moving by 0.825069 -0.883479 -0.047502
- | RE_POSITION Moving by 0.744745 -1.514335 0.475974
- | RE_POSITION Moving by 2.823032 -1.908079 0.666827
- | RE_POSITION Moving by 0.309870 -1.028770 -1.227709
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 347.85 PRESS = 0.0
- Etot = -73.6720 EKtot = 34.5619 EPtot = -108.2339
- BOND = 7.4867 ANGLE = 20.2243 DIHED = 36.0943
- 1-4 NB = 7.1696 1-4 EEL = 161.9509 VDWAALS = -2.4382
- EELEC = -338.7214 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.802628 -0.544902 1.005024
- | RE_POSITION Moving by -1.525877 -1.159598 0.228342
- | RE_POSITION Moving by -2.212694 -0.858272 1.496613
- | RE_POSITION Moving by -1.737150 2.638189 -0.650258
- | RE_POSITION Moving by -1.387467 1.589257 -1.291717
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 375.72 PRESS = 0.0
- Etot = -63.2307 EKtot = 37.3318 EPtot = -100.5625
- BOND = 10.2419 ANGLE = 25.0467 DIHED = 37.6767
- 1-4 NB = 6.7544 1-4 EEL = 154.2466 VDWAALS = -2.8863
- EELEC = -331.6426 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.200115 -1.413517 0.950905
- | RE_POSITION Moving by -0.636810 -2.310512 2.139258
- | RE_POSITION Moving by -3.404375 -1.546291 -0.212155
- | RE_POSITION Moving by -0.325852 0.146950 0.612875
- | RE_POSITION Moving by -1.651787 -0.407089 -1.431055
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 274.39 PRESS = 0.0
- Etot = -82.3241 EKtot = 27.2637 EPtot = -109.5879
- BOND = 7.5482 ANGLE = 17.9092 DIHED = 43.4254
- 1-4 NB = 5.2816 1-4 EEL = 155.4395 VDWAALS = -0.1271
- EELEC = -339.0646 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.866830 -0.503383 0.219359
- | RE_POSITION Moving by 0.292310 -0.082057 1.760926
- | RE_POSITION Moving by 1.578369 -1.778430 0.997213
- | RE_POSITION Moving by -0.953092 0.205757 1.915988
- | RE_POSITION Moving by 2.699460 0.663066 0.275855
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 343.66 PRESS = 0.0
- Etot = -85.6477 EKtot = 34.1459 EPtot = -119.7936
- BOND = 7.7873 ANGLE = 15.8593 DIHED = 39.1269
- 1-4 NB = 4.3767 1-4 EEL = 151.3285 VDWAALS = -1.8777
- EELEC = -336.3947 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.886124 0.896093 0.122652
- | RE_POSITION Moving by -0.589656 -3.481448 -0.424531
- | RE_POSITION Moving by 1.374400 -0.761052 -1.327805
- | RE_POSITION Moving by 2.078297 0.229052 -0.008088
- | RE_POSITION Moving by 0.819355 0.624553 1.669278
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 259.09 PRESS = 0.0
- Etot = -81.5709 EKtot = 25.7433 EPtot = -107.3142
- BOND = 9.1714 ANGLE = 26.8002 DIHED = 39.4245
- 1-4 NB = 3.5239 1-4 EEL = 147.1324 VDWAALS = -2.4570
- EELEC = -330.9095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.048646 -1.007280 0.669781
- | RE_POSITION Moving by -0.237356 -0.454982 -0.834220
- | RE_POSITION Moving by 3.069617 1.080652 -1.699578
- | RE_POSITION Moving by -0.774351 -0.438107 0.550190
- | RE_POSITION Moving by -1.133353 0.154644 0.137013
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 286.34 PRESS = 0.0
- Etot = -78.3659 EKtot = 28.4504 EPtot = -106.8163
- BOND = 6.3035 ANGLE = 20.0468 DIHED = 44.6456
- 1-4 NB = 7.6808 1-4 EEL = 161.9999 VDWAALS = 1.9703
- EELEC = -349.4632 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.831685 -0.088281 -1.206002
- | RE_POSITION Moving by -1.842675 0.068439 -0.584280
- | RE_POSITION Moving by -1.422104 -0.325673 -1.527615
- | RE_POSITION Moving by -1.253282 0.361314 -0.204808
- | RE_POSITION Moving by 0.242066 0.042660 0.628377
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 322.13 PRESS = 0.0
- Etot = -78.4391 EKtot = 32.0071 EPtot = -110.4462
- BOND = 8.6059 ANGLE = 17.0065 DIHED = 39.6749
- 1-4 NB = 8.9908 1-4 EEL = 157.7653 VDWAALS = 2.3687
- EELEC = -344.8582 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.030868 -1.822286 0.945715
- | RE_POSITION Moving by -1.897448 -0.661863 -0.873149
- | RE_POSITION Moving by -1.449468 -0.080983 -2.793702
- | RE_POSITION Moving by 1.328030 0.101109 -0.309857
- | RE_POSITION Moving by -1.090834 0.972848 1.393873
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 358.82 PRESS = 0.0
- Etot = -70.5677 EKtot = 35.6523 EPtot = -106.2200
- BOND = 7.5117 ANGLE = 23.0426 DIHED = 40.7875
- 1-4 NB = 7.2471 1-4 EEL = 156.6460 VDWAALS = 1.2132
- EELEC = -342.6681 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.241998 -0.028458 1.922110
- | RE_POSITION Moving by 2.113215 2.827513 0.704421
- | RE_POSITION Moving by 3.581779 0.366025 -0.030775
- | RE_POSITION Moving by 2.182554 0.019908 -1.544742
- | RE_POSITION Moving by 1.281428 -0.049949 -0.908844
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 264.16 PRESS = 0.0
- Etot = -84.9875 EKtot = 26.2468 EPtot = -111.2344
- BOND = 10.2389 ANGLE = 18.2898 DIHED = 39.7364
- 1-4 NB = 4.3896 1-4 EEL = 150.5482 VDWAALS = 7.3690
- EELEC = -341.8061 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.754822 1.109433 0.213712
- | RE_POSITION Moving by -1.458073 -0.231922 -1.391966
- | RE_POSITION Moving by -0.356757 3.375942 0.987839
- | RE_POSITION Moving by -0.085747 1.710355 -3.606496
- | RE_POSITION Moving by 1.683732 0.460589 -0.829986
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 326.82 PRESS = 0.0
- Etot = -70.6353 EKtot = 32.4729 EPtot = -103.1082
- BOND = 13.6571 ANGLE = 20.3412 DIHED = 44.5934
- 1-4 NB = 6.9440 1-4 EEL = 158.8259 VDWAALS = -2.5084
- EELEC = -344.9613 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.758527 0.473050 -3.537827
- | RE_POSITION Moving by 1.288068 1.155987 -1.237071
- | RE_POSITION Moving by -2.885450 1.498885 -0.585433
- | RE_POSITION Moving by -3.462729 2.134007 0.004064
- | RE_POSITION Moving by 1.273494 0.317317 2.151588
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 260.44 PRESS = 0.0
- Etot = -89.2488 EKtot = 25.8774 EPtot = -115.1262
- BOND = 8.6636 ANGLE = 17.6065 DIHED = 41.0507
- 1-4 NB = 5.1682 1-4 EEL = 156.5789 VDWAALS = 1.5637
- EELEC = -345.7579 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.729985 -2.204465 -0.609115
- | RE_POSITION Moving by -0.380150 1.005318 0.463678
- | RE_POSITION Moving by 0.472218 0.446151 -1.056417
- | RE_POSITION Moving by -0.125398 0.612614 -0.322671
- | RE_POSITION Moving by 0.012608 1.264287 0.675589
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 287.79 PRESS = 0.0
- Etot = -80.7579 EKtot = 28.5948 EPtot = -109.3527
- BOND = 6.0969 ANGLE = 22.6284 DIHED = 42.9349
- 1-4 NB = 5.9799 1-4 EEL = 163.3488 VDWAALS = -0.4571
- EELEC = -349.8845 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.501513 0.893664 -1.335128
- | RE_POSITION Moving by 0.840542 -0.025947 -0.131017
- | RE_POSITION Moving by -1.550771 0.970098 1.998695
- | RE_POSITION Moving by -0.226269 1.743864 1.127467
- | RE_POSITION Moving by 1.493996 1.113743 -0.827917
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 264.75 PRESS = 0.0
- Etot = -83.3211 EKtot = 26.3057 EPtot = -109.6268
- BOND = 9.5289 ANGLE = 24.0577 DIHED = 38.7265
- 1-4 NB = 5.2440 1-4 EEL = 152.4034 VDWAALS = -1.0204
- EELEC = -338.5670 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.151717 1.125717 -0.342784
- | RE_POSITION Moving by -0.179461 2.789039 1.664311
- | RE_POSITION Moving by -2.146238 1.719374 -0.020550
- | RE_POSITION Moving by 0.345390 -0.744244 -2.400761
- | RE_POSITION Moving by -0.369300 1.181505 0.231838
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 299.24 PRESS = 0.0
- Etot = -69.6536 EKtot = 29.7323 EPtot = -99.3859
- BOND = 14.8700 ANGLE = 35.3796 DIHED = 39.6820
- 1-4 NB = 4.1164 1-4 EEL = 147.6364 VDWAALS = 0.1435
- EELEC = -341.2138 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.858983 -1.650027 0.667166
- | RE_POSITION Moving by -0.751789 1.426394 -0.208205
- | RE_POSITION Moving by -1.028005 2.013035 -0.116547
- | RE_POSITION Moving by 0.521131 1.329569 0.023910
- | RE_POSITION Moving by -0.826190 0.177139 -0.127857
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 327.69 PRESS = 0.0
- Etot = -79.4181 EKtot = 32.5589 EPtot = -111.9770
- BOND = 5.4897 ANGLE = 24.6949 DIHED = 40.2350
- 1-4 NB = 4.5102 1-4 EEL = 154.9052 VDWAALS = 0.7630
- EELEC = -342.5750 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.565124 2.586424 -1.294304
- | RE_POSITION Moving by 0.821154 1.609459 0.272839
- | RE_POSITION Moving by -1.663788 -0.681557 -1.627079
- | RE_POSITION Moving by 1.511226 -1.734558 -1.569993
- | RE_POSITION Moving by -1.544836 0.037265 -0.531819
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 297.65 PRESS = 0.0
- Etot = -77.1826 EKtot = 29.5739 EPtot = -106.7565
- BOND = 7.5356 ANGLE = 22.2148 DIHED = 41.4420
- 1-4 NB = 5.5299 1-4 EEL = 157.8645 VDWAALS = 0.3876
- EELEC = -341.7309 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.222615 0.750539 1.056184
- | RE_POSITION Moving by -2.428617 2.775869 0.974238
- | RE_POSITION Moving by -0.126929 -1.752237 -1.448945
- | RE_POSITION Moving by 1.503775 -2.052409 -0.706080
- | RE_POSITION Moving by 0.955913 -1.618116 1.173703
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 271.08 PRESS = 0.0
- Etot = -85.0364 EKtot = 26.9342 EPtot = -111.9706
- BOND = 4.7328 ANGLE = 20.2853 DIHED = 40.4317
- 1-4 NB = 5.5586 1-4 EEL = 156.7381 VDWAALS = 6.9909
- EELEC = -346.7080 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.354932 -3.744600 1.346809
- | RE_POSITION Moving by -0.453094 -3.414340 1.693500
- | RE_POSITION Moving by -0.196720 -0.361081 0.503094
- | RE_POSITION Moving by 0.278743 0.308976 0.634755
- | RE_POSITION Moving by -0.523969 -0.556025 -0.253886
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 347.12 PRESS = 0.0
- Etot = -75.6795 EKtot = 34.4897 EPtot = -110.1691
- BOND = 5.5994 ANGLE = 28.0569 DIHED = 40.0811
- 1-4 NB = 5.3895 1-4 EEL = 162.6369 VDWAALS = -0.2184
- EELEC = -351.7145 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.711648 -0.671825 -0.326772
- | RE_POSITION Moving by -1.923280 -0.612561 1.836942
- | RE_POSITION Moving by 0.265371 0.996367 -2.471017
- | RE_POSITION Moving by 2.353526 0.233332 1.730719
- | RE_POSITION Moving by -1.411236 -0.910696 0.884463
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 298.53 PRESS = 0.0
- Etot = -78.9763 EKtot = 29.6619 EPtot = -108.6381
- BOND = 4.8454 ANGLE = 26.2823 DIHED = 41.8632
- 1-4 NB = 3.8751 1-4 EEL = 150.7247 VDWAALS = -2.2914
- EELEC = -333.9375 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.773327 1.010195 -1.123785
- | RE_POSITION Moving by -1.142078 3.258785 -0.509460
- | RE_POSITION Moving by 1.331013 1.257622 0.252753
- | RE_POSITION Moving by -0.307428 -1.002828 -0.578379
- | RE_POSITION Moving by -0.644931 -0.409029 -0.904618
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 327.01 PRESS = 0.0
- Etot = -81.2233 EKtot = 32.4916 EPtot = -113.7148
- BOND = 3.9934 ANGLE = 18.1616 DIHED = 37.9490
- 1-4 NB = 5.9345 1-4 EEL = 159.2566 VDWAALS = 8.9743
- EELEC = -347.9843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.004539 -0.999998 -0.975861
- | RE_POSITION Moving by -1.191717 -1.546091 -2.031780
- | RE_POSITION Moving by 0.973923 1.358898 -1.553079
- | RE_POSITION Moving by 0.527562 0.470111 2.855787
- | RE_POSITION Moving by 0.936759 -0.193063 0.221187
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 312.37 PRESS = 0.0
- Etot = -74.3739 EKtot = 31.0372 EPtot = -105.4111
- BOND = 7.5979 ANGLE = 25.3875 DIHED = 45.8874
- 1-4 NB = 5.3353 1-4 EEL = 156.7094 VDWAALS = -0.1958
- EELEC = -346.1329 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.473654 -2.038480 -0.455544
- | RE_POSITION Moving by -0.221126 1.531276 -1.117239
- | RE_POSITION Moving by -0.411578 3.316954 -0.901001
- | RE_POSITION Moving by -1.575153 0.592758 -1.457763
- | RE_POSITION Moving by 2.256890 0.046653 1.636740
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 334.35 PRESS = 0.0
- Etot = -75.1762 EKtot = 33.2205 EPtot = -108.3967
- BOND = 6.6991 ANGLE = 20.4097 DIHED = 42.1907
- 1-4 NB = 5.8087 1-4 EEL = 154.3572 VDWAALS = -1.4649
- EELEC = -336.3973 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.762852 -0.491825 1.369857
- | RE_POSITION Moving by -1.511975 2.290785 1.119655
- | RE_POSITION Moving by -2.394516 1.976506 0.351208
- | RE_POSITION Moving by -0.787865 -1.791918 1.230537
- | RE_POSITION Moving by 0.142374 -1.479334 1.417385
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 394.17 PRESS = 0.0
- Etot = -70.2190 EKtot = 39.1650 EPtot = -109.3840
- BOND = 15.6466 ANGLE = 21.9097 DIHED = 38.3436
- 1-4 NB = 3.9056 1-4 EEL = 156.0406 VDWAALS = 1.1334
- EELEC = -346.3636 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.065878 0.723373 0.291178
- | RE_POSITION Moving by 1.191787 3.681540 -0.966662
- | RE_POSITION Moving by 1.332025 -0.200125 1.620688
- | RE_POSITION Moving by -1.326618 0.193050 0.400044
- | RE_POSITION Moving by -0.290228 -0.948785 -1.996665
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 335.79 PRESS = 0.0
- Etot = -79.7454 EKtot = 33.3637 EPtot = -113.1091
- BOND = 5.0334 ANGLE = 21.3394 DIHED = 35.8199
- 1-4 NB = 6.6167 1-4 EEL = 156.9878 VDWAALS = 1.9992
- EELEC = -340.9053 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.452436 -0.941048 -1.686799
- | RE_POSITION Moving by -0.601004 -0.024502 -0.368342
- | RE_POSITION Moving by 0.442474 0.309358 1.070290
- | RE_POSITION Moving by 1.868520 -0.188280 -0.408898
- | RE_POSITION Moving by -0.200674 -0.801569 0.631583
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 305.56 PRESS = 0.0
- Etot = -80.9364 EKtot = 30.3603 EPtot = -111.2967
- BOND = 5.7883 ANGLE = 21.4433 DIHED = 42.1854
- 1-4 NB = 5.5887 1-4 EEL = 155.6637 VDWAALS = 6.6699
- EELEC = -348.6361 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.492373 0.563707 1.188241
- | RE_POSITION Moving by -0.653065 0.868396 -0.276237
- | RE_POSITION Moving by 0.617795 -2.068993 1.954186
- | RE_POSITION Moving by 0.878223 -3.089259 -1.161687
- | RE_POSITION Moving by -1.777166 -1.421737 -0.375960
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 232.26 PRESS = 0.0
- Etot = -84.6639 EKtot = 23.0775 EPtot = -107.7414
- BOND = 8.1583 ANGLE = 21.2153 DIHED = 41.5018
- 1-4 NB = 4.0150 1-4 EEL = 148.9099 VDWAALS = 7.6925
- EELEC = -339.2342 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.080422 -0.961252 -0.158898
- | RE_POSITION Moving by 0.059966 0.047173 -1.104949
- | RE_POSITION Moving by 1.057290 -0.966486 0.879266
- | RE_POSITION Moving by 1.902913 0.482524 -1.852135
- | RE_POSITION Moving by -1.955216 0.560889 -1.040057
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 265.28 PRESS = 0.0
- Etot = -81.4829 EKtot = 26.3585 EPtot = -107.8413
- BOND = 8.8440 ANGLE = 22.5502 DIHED = 36.7086
- 1-4 NB = 6.1306 1-4 EEL = 149.6854 VDWAALS = 1.4868
- EELEC = -333.2470 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.964664 -0.605564 1.597508
- | RE_POSITION Moving by -1.709124 -1.706017 -0.432517
- | RE_POSITION Moving by -2.000187 -2.652679 0.985797
- | RE_POSITION Moving by -1.817384 -0.316077 -0.869525
- | RE_POSITION Moving by -1.257324 -2.874587 -0.181828
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 317.38 PRESS = 0.0
- Etot = -73.8948 EKtot = 31.5349 EPtot = -105.4297
- BOND = 8.2280 ANGLE = 23.6247 DIHED = 49.2104
- 1-4 NB = 9.1998 1-4 EEL = 161.0203 VDWAALS = 6.1258
- EELEC = -362.8388 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.636363 1.326329 0.769897
- | RE_POSITION Moving by -0.349624 -1.694305 1.359989
- | RE_POSITION Moving by -0.664334 -0.946455 -0.807371
- | RE_POSITION Moving by -0.033068 -1.847878 -0.010725
- | RE_POSITION Moving by 1.562656 0.512186 1.428409
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 268.75 PRESS = 0.0
- Etot = -76.1978 EKtot = 26.7033 EPtot = -102.9010
- BOND = 7.2466 ANGLE = 30.3213 DIHED = 44.5838
- 1-4 NB = 5.5253 1-4 EEL = 151.1654 VDWAALS = 6.1104
- EELEC = -347.8539 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.369632 0.291238 0.044854
- | RE_POSITION Moving by 0.888708 -1.836993 -1.926927
- | RE_POSITION Moving by 0.368521 0.239255 1.512297
- | RE_POSITION Moving by -1.571239 -0.415117 1.145656
- | RE_POSITION Moving by -0.654102 1.119912 -0.114653
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 323.95 PRESS = 0.0
- Etot = -79.4448 EKtot = 32.1873 EPtot = -111.6321
- BOND = 7.3375 ANGLE = 24.1348 DIHED = 40.6466
- 1-4 NB = 4.8927 1-4 EEL = 151.7935 VDWAALS = 0.2722
- EELEC = -340.7094 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.332851 -0.556109 -0.031082
- | RE_POSITION Moving by 0.210991 -0.177606 -1.587909
- | RE_POSITION Moving by 0.549774 1.123463 -1.489229
- | RE_POSITION Moving by -1.519237 1.012623 -0.151727
- | RE_POSITION Moving by -1.971929 0.242096 0.545976
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 258.41 PRESS = 0.0
- Etot = -79.8485 EKtot = 25.6751 EPtot = -105.5236
- BOND = 7.4803 ANGLE = 21.7027 DIHED = 37.7548
- 1-4 NB = 7.6360 1-4 EEL = 158.5233 VDWAALS = -2.6182
- EELEC = -336.0025 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.470595 -1.326938 0.346540
- | RE_POSITION Moving by -0.583946 1.356822 2.383879
- | RE_POSITION Moving by -0.997801 0.916204 1.546132
- | RE_POSITION Moving by -0.599711 1.162276 -1.656377
- | RE_POSITION Moving by -2.320563 1.308534 0.232017
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 349.20 PRESS = 0.0
- Etot = -80.9637 EKtot = 34.6965 EPtot = -115.6602
- BOND = 4.5572 ANGLE = 21.9039 DIHED = 40.0541
- 1-4 NB = 6.6101 1-4 EEL = 161.2167 VDWAALS = -2.1978
- EELEC = -347.8045 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.997984 1.778745 0.213218
- | RE_POSITION Moving by -3.246406 -0.881265 -4.484859
- | RE_POSITION Moving by -0.574216 1.150491 -0.939991
- | RE_POSITION Moving by 1.311185 0.887334 -2.600721
- | RE_POSITION Moving by -1.013237 -1.251628 -1.241185
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 268.97 PRESS = 0.0
- Etot = -75.4575 EKtot = 26.7246 EPtot = -102.1821
- BOND = 10.9892 ANGLE = 30.5902 DIHED = 36.1410
- 1-4 NB = 5.6296 1-4 EEL = 152.0605 VDWAALS = -1.0997
- EELEC = -336.4930 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.529959 0.099711 -1.660063
- | RE_POSITION Moving by -1.351506 0.216294 -2.362097
- | RE_POSITION Moving by 1.451833 -1.487383 -0.636445
- | RE_POSITION Moving by 0.774198 -0.637810 -0.166813
- | RE_POSITION Moving by 0.449411 0.067912 0.124397
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 339.53 PRESS = 0.0
- Etot = -80.2037 EKtot = 33.7358 EPtot = -113.9395
- BOND = 7.6146 ANGLE = 21.3657 DIHED = 41.6572
- 1-4 NB = 5.5003 1-4 EEL = 157.5807 VDWAALS = -2.8348
- EELEC = -344.8232 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.793275 -1.574422 -1.082251
- | RE_POSITION Moving by 1.419703 1.332288 -0.544150
- | RE_POSITION Moving by 1.760389 1.280943 -0.206630
- | RE_POSITION Moving by -1.387934 -0.309432 -0.985811
- | RE_POSITION Moving by 0.476616 -0.274536 -0.755815
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 413.72 PRESS = 0.0
- Etot = -68.3910 EKtot = 41.1069 EPtot = -109.4979
- BOND = 8.8018 ANGLE = 20.6781 DIHED = 43.8298
- 1-4 NB = 5.8459 1-4 EEL = 154.1635 VDWAALS = -0.7484
- EELEC = -342.0686 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.610915 -0.604149 -0.938090
- | RE_POSITION Moving by 1.562361 -0.856280 0.329853
- | RE_POSITION Moving by 3.240938 -1.128060 1.205647
- | RE_POSITION Moving by -2.619203 -0.593074 -0.661495
- | RE_POSITION Moving by -0.967004 -1.180868 -0.057184
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 307.86 PRESS = 0.0
- Etot = -81.2409 EKtot = 30.5884 EPtot = -111.8294
- BOND = 8.5326 ANGLE = 17.3365 DIHED = 37.1982
- 1-4 NB = 4.3262 1-4 EEL = 151.7779 VDWAALS = 1.7608
- EELEC = -332.7616 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.297657 -0.397415 0.429003
- | RE_POSITION Moving by -0.699512 -0.888629 -2.121500
- | RE_POSITION Moving by -1.790684 -1.172725 0.706708
- | RE_POSITION Moving by -3.921221 0.529667 2.875847
- | RE_POSITION Moving by -0.559300 -1.733335 -2.155095
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 340.51 PRESS = 0.0
- Etot = -76.0829 EKtot = 33.8329 EPtot = -109.9158
- BOND = 4.5688 ANGLE = 21.2427 DIHED = 41.0452
- 1-4 NB = 5.6625 1-4 EEL = 152.4140 VDWAALS = -4.1218
- EELEC = -330.7271 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.115143 -0.090099 1.474795
- | RE_POSITION Moving by -0.662987 1.410876 -0.392530
- | RE_POSITION Moving by 0.985629 0.857445 -1.618011
- | RE_POSITION Moving by 0.189424 -1.384985 1.071831
- | RE_POSITION Moving by -0.561509 -0.054536 1.725468
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 286.35 PRESS = 0.0
- Etot = -75.3451 EKtot = 28.4520 EPtot = -103.7970
- BOND = 8.0397 ANGLE = 31.6940 DIHED = 37.7909
- 1-4 NB = 8.3172 1-4 EEL = 157.9620 VDWAALS = -0.0204
- EELEC = -347.5805 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.564414 1.776198 2.252972
- | RE_POSITION Moving by -0.728600 1.480811 2.583146
- | RE_POSITION Moving by -1.324664 -0.557063 0.564442
- | RE_POSITION Moving by -0.953819 0.860171 -2.249445
- | RE_POSITION Moving by 0.883335 -0.158476 -0.876400
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 363.77 PRESS = 0.0
- Etot = -75.8604 EKtot = 36.1438 EPtot = -112.0042
- BOND = 5.3544 ANGLE = 19.3612 DIHED = 38.9125
- 1-4 NB = 5.9704 1-4 EEL = 153.1843 VDWAALS = 0.5107
- EELEC = -335.2977 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.318843 1.547974 0.219845
- | RE_POSITION Moving by -0.922049 0.571614 0.626634
- | RE_POSITION Moving by 0.317050 0.799805 0.286885
- | RE_POSITION Moving by 1.823309 1.430708 0.659177
- | RE_POSITION Moving by 0.993132 -0.437461 1.032601
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 313.02 PRESS = 0.0
- Etot = -79.0798 EKtot = 31.1020 EPtot = -110.1818
- BOND = 6.8477 ANGLE = 20.0070 DIHED = 45.6992
- 1-4 NB = 7.6608 1-4 EEL = 161.0224 VDWAALS = 2.1842
- EELEC = -353.6030 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.582358 0.554475 -1.967281
- | RE_POSITION Moving by -2.106320 1.488066 -1.020281
- | RE_POSITION Moving by -0.268618 -0.125396 -1.565926
- | RE_POSITION Moving by 0.629668 -1.397883 1.314867
- | RE_POSITION Moving by -1.241597 -1.460486 0.620112
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 317.54 PRESS = 0.0
- Etot = -75.8786 EKtot = 31.5511 EPtot = -107.4296
- BOND = 4.3747 ANGLE = 25.9928 DIHED = 41.5227
- 1-4 NB = 5.9625 1-4 EEL = 155.5677 VDWAALS = 2.2289
- EELEC = -343.0788 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.625170 1.534085 -0.541927
- | RE_POSITION Moving by -0.859422 1.277071 0.725765
- | RE_POSITION Moving by -0.232963 -0.010601 -0.658547
- | RE_POSITION Moving by 0.131205 -0.917636 1.641661
- | RE_POSITION Moving by -1.330526 -0.557047 0.232737
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 292.72 PRESS = 0.0
- Etot = -80.9753 EKtot = 29.0842 EPtot = -110.0594
- BOND = 4.7576 ANGLE = 22.1517 DIHED = 40.4470
- 1-4 NB = 5.7595 1-4 EEL = 153.1129 VDWAALS = 2.2667
- EELEC = -338.5548 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.793746 0.414426 -0.816495
- | RE_POSITION Moving by -0.625628 -1.343825 0.892022
- | RE_POSITION Moving by 0.738056 -0.440899 0.045017
- | RE_POSITION Moving by -1.229515 -0.813027 1.787316
- | RE_POSITION Moving by -0.522805 -0.007715 -0.857573
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 229.03 PRESS = 0.0
- Etot = -88.5673 EKtot = 22.7562 EPtot = -111.3235
- BOND = 13.1864 ANGLE = 12.7950 DIHED = 39.1858
- 1-4 NB = 5.6064 1-4 EEL = 160.5459 VDWAALS = 0.3301
- EELEC = -342.9730 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.061391 0.904249 1.118145
- | RE_POSITION Moving by -0.404104 1.188210 3.421036
- | RE_POSITION Moving by -1.064267 0.954884 -1.517783
- | RE_POSITION Moving by -0.684459 -1.016463 -0.569931
- | RE_POSITION Moving by -0.814805 -2.220777 0.217161
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 315.02 PRESS = 0.0
- Etot = -74.4673 EKtot = 31.3004 EPtot = -105.7677
- BOND = 6.4264 ANGLE = 19.9415 DIHED = 39.9965
- 1-4 NB = 5.4092 1-4 EEL = 153.8764 VDWAALS = -2.2318
- EELEC = -329.1859 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.154313 -1.436409 -2.034585
- | RE_POSITION Moving by -0.563068 -1.382585 -2.459641
- | RE_POSITION Moving by 1.936774 -0.248940 1.463052
- | RE_POSITION Moving by -2.567588 0.578654 -0.616548
- | RE_POSITION Moving by 0.163804 1.322796 -0.281717
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 322.98 PRESS = 0.0
- Etot = -76.2017 EKtot = 32.0915 EPtot = -108.2932
- BOND = 6.0589 ANGLE = 22.2318 DIHED = 40.1477
- 1-4 NB = 5.2869 1-4 EEL = 158.0903 VDWAALS = -0.0497
- EELEC = -340.0592 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.063418 3.384722 1.033800
- | RE_POSITION Moving by -0.163101 -1.350989 1.641255
- | RE_POSITION Moving by 1.181450 -0.383250 -1.752339
- | RE_POSITION Moving by -0.565809 -0.282074 0.675443
- | RE_POSITION Moving by 0.220230 -1.216152 0.750300
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 419.15 PRESS = 0.0
- Etot = -65.2964 EKtot = 41.6466 EPtot = -106.9430
- BOND = 6.4198 ANGLE = 22.6282 DIHED = 47.2719
- 1-4 NB = 5.6909 1-4 EEL = 160.1573 VDWAALS = 1.6137
- EELEC = -350.7248 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.238465 -0.066919 -0.980972
- | RE_POSITION Moving by 0.606015 1.011296 0.507975
- | RE_POSITION Moving by 1.735602 -1.493664 0.719455
- | RE_POSITION Moving by -0.518091 -0.058199 -0.241847
- | RE_POSITION Moving by 1.671329 -0.232084 1.912814
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 279.38 PRESS = 0.0
- Etot = -79.7914 EKtot = 27.7586 EPtot = -107.5500
- BOND = 9.8969 ANGLE = 20.3367 DIHED = 41.2712
- 1-4 NB = 6.4082 1-4 EEL = 161.5208 VDWAALS = 1.9306
- EELEC = -348.9144 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.197844 1.402302 2.365914
- | RE_POSITION Moving by -2.175310 2.697996 -2.978258
- | RE_POSITION Moving by -1.323385 1.528021 0.014492
- | RE_POSITION Moving by 0.919272 0.728854 -1.797877
- | RE_POSITION Moving by 0.375882 -1.206849 -0.645088
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 327.37 PRESS = 0.0
- Etot = -79.6498 EKtot = 32.5269 EPtot = -112.1768
- BOND = 9.1053 ANGLE = 19.8371 DIHED = 45.0388
- 1-4 NB = 5.9600 1-4 EEL = 160.5965 VDWAALS = -4.2876
- EELEC = -348.4269 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.633942 1.359728 -2.886537
- | RE_POSITION Moving by -0.161381 -0.133353 -0.025364
- | RE_POSITION Moving by -0.142157 0.732872 -2.132739
- | RE_POSITION Moving by -0.838855 -0.868716 -2.554035
- | RE_POSITION Moving by 0.506180 -1.000242 -1.041943
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 357.65 PRESS = 0.0
- Etot = -82.4971 EKtot = 35.5364 EPtot = -118.0335
- BOND = 3.6706 ANGLE = 19.7703 DIHED = 36.7928
- 1-4 NB = 6.0190 1-4 EEL = 162.0399 VDWAALS = 1.3604
- EELEC = -347.6865 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.082170 -1.711885 -1.588842
- | RE_POSITION Moving by 0.887086 -0.640912 0.797120
- | RE_POSITION Moving by 1.597531 -0.600837 0.204876
- | RE_POSITION Moving by -0.321922 0.905078 -0.797264
- | RE_POSITION Moving by -1.090344 0.538739 -0.749375
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 243.63 PRESS = 0.0
- Etot = -87.1261 EKtot = 24.2066 EPtot = -111.3326
- BOND = 7.3271 ANGLE = 18.6616 DIHED = 39.8642
- 1-4 NB = 4.9884 1-4 EEL = 159.2240 VDWAALS = 1.1095
- EELEC = -342.5074 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.141531 2.758381 -0.597662
- | RE_POSITION Moving by 0.943626 1.326485 1.003745
- | RE_POSITION Moving by 0.105731 -1.427355 1.576118
- | RE_POSITION Moving by 1.017327 -0.543185 2.517426
- | RE_POSITION Moving by 0.412576 -0.308624 -0.788697
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 267.04 PRESS = 0.0
- Etot = -85.4119 EKtot = 26.5329 EPtot = -111.9448
- BOND = 5.0401 ANGLE = 22.1140 DIHED = 37.0121
- 1-4 NB = 5.3762 1-4 EEL = 158.8406 VDWAALS = 2.3106
- EELEC = -342.6385 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.611794 -1.116608 -3.519277
- | RE_POSITION Moving by 0.408858 -1.521417 -1.021207
- | RE_POSITION Moving by 2.087747 -2.831806 1.143740
- | RE_POSITION Moving by -0.622565 -1.294313 -1.098518
- | RE_POSITION Moving by 2.582486 1.183239 -3.970355
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 337.79 PRESS = 0.0
- Etot = -76.4532 EKtot = 33.5624 EPtot = -110.0156
- BOND = 12.0265 ANGLE = 21.2164 DIHED = 38.5841
- 1-4 NB = 3.8635 1-4 EEL = 148.4684 VDWAALS = -2.8626
- EELEC = -331.3119 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.974950 -0.027998 -2.086514
- | RE_POSITION Moving by 0.878088 0.010503 -0.062376
- | RE_POSITION Moving by -0.897081 2.619226 0.225818
- | RE_POSITION Moving by 0.683219 0.983311 1.807279
- | RE_POSITION Moving by -0.232365 1.030740 -0.270700
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 268.67 PRESS = 0.0
- Etot = -83.5787 EKtot = 26.6945 EPtot = -110.2732
- BOND = 11.8497 ANGLE = 22.0800 DIHED = 38.4112
- 1-4 NB = 5.5504 1-4 EEL = 156.8744 VDWAALS = -1.1269
- EELEC = -343.9119 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.449792 0.983443 1.141820
- | RE_POSITION Moving by -2.455532 -0.313958 3.439297
- | RE_POSITION Moving by 3.086177 -0.374852 0.656627
- | RE_POSITION Moving by 0.462262 0.590306 0.467123
- | RE_POSITION Moving by 0.178579 -0.090340 -0.058566
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 246.37 PRESS = 0.0
- Etot = -77.0573 EKtot = 24.4791 EPtot = -101.5364
- BOND = 12.7204 ANGLE = 25.8944 DIHED = 40.4820
- 1-4 NB = 5.1083 1-4 EEL = 151.1350 VDWAALS = -1.0108
- EELEC = -335.8657 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.035559 1.231546 -3.393432
- | RE_POSITION Moving by 1.694474 1.127922 -0.005724
- | RE_POSITION Moving by 0.215669 3.534246 1.265109
- | RE_POSITION Moving by -0.507068 0.522904 -0.242457
- | RE_POSITION Moving by -1.058440 -1.344638 -0.283465
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 272.79 PRESS = 0.0
- Etot = -85.5881 EKtot = 27.1045 EPtot = -112.6925
- BOND = 8.0485 ANGLE = 18.0543 DIHED = 38.7113
- 1-4 NB = 6.7611 1-4 EEL = 153.4204 VDWAALS = 3.0115
- EELEC = -340.6998 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.456400 -1.682643 0.528740
- | RE_POSITION Moving by -2.507416 0.075502 -0.310483
- | RE_POSITION Moving by -0.298491 -0.434517 -0.954907
- | RE_POSITION Moving by 2.045282 -1.443638 -1.057632
- | RE_POSITION Moving by -0.261180 -0.946184 2.784025
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 256.71 PRESS = 0.0
- Etot = -86.8697 EKtot = 25.5071 EPtot = -112.3768
- BOND = 7.3243 ANGLE = 26.6700 DIHED = 36.8982
- 1-4 NB = 3.4729 1-4 EEL = 149.9313 VDWAALS = -3.1189
- EELEC = -333.5547 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.493563 0.152024 4.195788
- | RE_POSITION Moving by 1.515682 -0.745882 1.658171
- | RE_POSITION Moving by -0.533578 -2.446179 -0.167448
- | RE_POSITION Moving by 0.313862 0.400042 -0.088550
- | RE_POSITION Moving by 0.824491 0.177123 -1.592979
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 332.63 PRESS = 0.0
- Etot = -79.6313 EKtot = 33.0496 EPtot = -112.6809
- BOND = 5.0416 ANGLE = 28.4193 DIHED = 39.5412
- 1-4 NB = 4.5474 1-4 EEL = 151.3446 VDWAALS = 0.3255
- EELEC = -341.9004 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.771687 -1.829006 3.309780
- | RE_POSITION Moving by -0.063116 0.355049 0.952399
- | RE_POSITION Moving by 2.552155 -0.358153 -0.894203
- | RE_POSITION Moving by -0.271056 -3.110179 -0.689178
- | RE_POSITION Moving by -0.913980 -1.231927 0.229818
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 251.84 PRESS = 0.0
- Etot = -80.5629 EKtot = 25.0228 EPtot = -105.5858
- BOND = 8.5155 ANGLE = 21.7012 DIHED = 34.9726
- 1-4 NB = 7.3092 1-4 EEL = 157.7441 VDWAALS = -2.5789
- EELEC = -333.2495 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.021703 0.343734 -1.598746
- | RE_POSITION Moving by -2.138891 1.230627 0.759955
- | RE_POSITION Moving by -2.525849 0.316445 0.884837
- | RE_POSITION Moving by -1.734251 0.075051 0.663065
- | RE_POSITION Moving by -0.471575 1.832890 0.095421
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 303.03 PRESS = 0.0
- Etot = -80.8143 EKtot = 30.1091 EPtot = -110.9234
- BOND = 6.9824 ANGLE = 23.1388 DIHED = 39.3890
- 1-4 NB = 7.4361 1-4 EEL = 161.8057 VDWAALS = 0.7017
- EELEC = -350.3771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.836663 0.252399 -1.257575
- | RE_POSITION Moving by -0.601117 -1.561736 0.875575
- | RE_POSITION Moving by 0.467120 -0.232167 -0.500387
- | RE_POSITION Moving by -0.110573 1.761466 2.037078
- | RE_POSITION Moving by 0.585138 -0.960384 2.227860
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 323.39 PRESS = 0.0
- Etot = -82.0338 EKtot = 32.1324 EPtot = -114.1662
- BOND = 3.8526 ANGLE = 24.8142 DIHED = 38.2044
- 1-4 NB = 7.0982 1-4 EEL = 162.4785 VDWAALS = -1.9400
- EELEC = -348.6741 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.702383 -0.136260 0.375544
- | RE_POSITION Moving by -1.075191 0.812526 1.265462
- | RE_POSITION Moving by -0.444422 -0.819928 -1.611916
- | RE_POSITION Moving by 2.623382 -1.993929 1.041743
- | RE_POSITION Moving by 0.900079 -2.573461 0.649778
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 329.74 PRESS = 0.0
- Etot = -76.0338 EKtot = 32.7632 EPtot = -108.7971
- BOND = 15.9580 ANGLE = 19.4943 DIHED = 37.2494
- 1-4 NB = 3.9961 1-4 EEL = 152.0125 VDWAALS = -1.0700
- EELEC = -336.4375 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.433066 -2.064891 0.607935
- | RE_POSITION Moving by 0.735862 0.930945 0.898629
- | RE_POSITION Moving by -0.764057 -0.101852 1.380919
- | RE_POSITION Moving by -0.497559 1.348978 -1.180508
- | RE_POSITION Moving by -0.354323 -0.753481 1.001762
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 398.39 PRESS = 0.0
- Etot = -77.4646 EKtot = 39.5836 EPtot = -117.0482
- BOND = 7.2557 ANGLE = 15.5230 DIHED = 41.2973
- 1-4 NB = 6.9195 1-4 EEL = 163.1583 VDWAALS = 0.8411
- EELEC = -352.0432 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.834363 -1.550527 0.453884
- | RE_POSITION Moving by -0.108144 -0.273331 -1.887862
- | RE_POSITION Moving by 4.241938 -1.660456 -2.500216
- | RE_POSITION Moving by 1.895706 0.335422 1.332071
- | RE_POSITION Moving by 1.732587 -0.356470 0.172326
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 361.03 PRESS = 0.0
- Etot = -73.3303 EKtot = 35.8723 EPtot = -109.2026
- BOND = 7.8768 ANGLE = 20.9420 DIHED = 40.9600
- 1-4 NB = 5.0763 1-4 EEL = 146.6642 VDWAALS = 12.1574
- EELEC = -342.8793 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.818772 0.616783 0.648622
- | RE_POSITION Moving by 0.738155 -0.637475 -0.666798
- | RE_POSITION Moving by -2.797844 0.767483 -1.181486
- | RE_POSITION Moving by 3.684416 0.871108 1.512690
- | RE_POSITION Moving by 3.449685 -1.927794 1.994712
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 229.57 PRESS = 0.0
- Etot = -89.8998 EKtot = 22.8101 EPtot = -112.7099
- BOND = 5.7158 ANGLE = 19.8274 DIHED = 39.5990
- 1-4 NB = 4.4036 1-4 EEL = 152.2394 VDWAALS = -0.8570
- EELEC = -333.6382 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.718593 0.140638 2.076793
- | RE_POSITION Moving by 0.584660 -0.964403 1.428575
- | RE_POSITION Moving by 0.594135 2.101877 0.352426
- | RE_POSITION Moving by -1.147080 1.904446 0.102683
- | RE_POSITION Moving by -2.102775 0.181523 0.441522
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 304.21 PRESS = 0.0
- Etot = -84.7654 EKtot = 30.2260 EPtot = -114.9914
- BOND = 5.4447 ANGLE = 20.8183 DIHED = 37.8790
- 1-4 NB = 5.3541 1-4 EEL = 151.5800 VDWAALS = -0.2985
- EELEC = -335.7689 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.194250 1.589189 0.165527
- | RE_POSITION Moving by -0.784980 2.071841 -0.915010
- | RE_POSITION Moving by 0.253825 -2.138478 1.065407
- | RE_POSITION Moving by 0.081936 -1.952380 0.577437
- | RE_POSITION Moving by 0.860285 -0.251844 0.518183
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 269.68 PRESS = 0.0
- Etot = -82.7879 EKtot = 26.7951 EPtot = -109.5829
- BOND = 6.3870 ANGLE = 21.4288 DIHED = 39.9737
- 1-4 NB = 5.6524 1-4 EEL = 154.0391 VDWAALS = 0.5269
- EELEC = -337.5908 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.165966 -0.054890 -1.540578
- | RE_POSITION Moving by -1.284607 -1.788022 1.232227
- | RE_POSITION Moving by -1.294053 -3.745531 -2.204817
- | RE_POSITION Moving by -3.178821 -0.682392 0.256382
- | RE_POSITION Moving by 0.362539 1.063833 0.677574
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 301.74 PRESS = 0.0
- Etot = -81.1611 EKtot = 29.9809 EPtot = -111.1420
- BOND = 5.0270 ANGLE = 22.7347 DIHED = 43.3849
- 1-4 NB = 6.7570 1-4 EEL = 161.6198 VDWAALS = 2.4948
- EELEC = -353.1602 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.069432 0.731542 0.158685
- | RE_POSITION Moving by -0.059817 -2.783160 -0.601355
- | RE_POSITION Moving by -1.748429 1.270915 -0.342056
- | RE_POSITION Moving by -2.392025 2.457571 0.336406
- | RE_POSITION Moving by -2.315501 -1.292449 0.029306
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 363.71 PRESS = 0.0
- Etot = -69.7844 EKtot = 36.1381 EPtot = -105.9226
- BOND = 6.3430 ANGLE = 23.4071 DIHED = 40.7816
- 1-4 NB = 4.9248 1-4 EEL = 163.9757 VDWAALS = 2.0327
- EELEC = -347.3873 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.294777 -0.109596 1.204484
- | RE_POSITION Moving by -2.357759 0.236249 1.509457
- | RE_POSITION Moving by -2.866272 -2.567331 -0.850536
- | RE_POSITION Moving by -0.814438 -1.988127 1.768047
- | RE_POSITION Moving by 1.846312 -1.878521 2.738786
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 366.61 PRESS = 0.0
- Etot = -67.3489 EKtot = 36.4264 EPtot = -103.7753
- BOND = 6.9478 ANGLE = 28.5055 DIHED = 39.8822
- 1-4 NB = 8.2690 1-4 EEL = 162.3441 VDWAALS = -2.3739
- EELEC = -347.3501 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.278042 -1.344231 2.842981
- | RE_POSITION Moving by -1.011293 -0.028152 -1.882642
- | RE_POSITION Moving by -1.712747 -0.192299 -2.078993
- | RE_POSITION Moving by 1.432555 -0.722603 -1.891921
- | RE_POSITION Moving by 0.583932 -0.555052 1.076473
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 260.92 PRESS = 0.0
- Etot = -79.9819 EKtot = 25.9250 EPtot = -105.9069
- BOND = 4.9347 ANGLE = 28.9231 DIHED = 41.1149
- 1-4 NB = 7.0850 1-4 EEL = 160.1733 VDWAALS = -4.9947
- EELEC = -343.1432 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.744654 0.655429 -0.491278
- | RE_POSITION Moving by -2.775031 2.389270 -0.815887
- | RE_POSITION Moving by -1.231102 -2.777695 2.120958
- | RE_POSITION Moving by 1.166783 -0.874916 1.528791
- | RE_POSITION Moving by 0.251981 -0.878479 0.489544
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 258.90 PRESS = 0.0
- Etot = -89.9661 EKtot = 25.7245 EPtot = -115.6906
- BOND = 5.1197 ANGLE = 16.4989 DIHED = 41.1692
- 1-4 NB = 5.1655 1-4 EEL = 153.0968 VDWAALS = 0.0024
- EELEC = -336.7430 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.248045 -0.377426 2.767745
- | RE_POSITION Moving by 0.253524 -0.228072 -2.224412
- | RE_POSITION Moving by 1.948509 0.687420 -1.391470
- | RE_POSITION Moving by 0.632409 0.541731 -1.069485
- | RE_POSITION Moving by 2.043402 -0.953727 -0.797314
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 318.15 PRESS = 0.0
- Etot = -78.4984 EKtot = 31.6117 EPtot = -110.1101
- BOND = 10.4177 ANGLE = 20.7025 DIHED = 39.9932
- 1-4 NB = 5.4435 1-4 EEL = 157.9578 VDWAALS = -0.0095
- EELEC = -344.6153 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.867985 -0.377247 -2.045509
- | RE_POSITION Moving by -2.433440 -1.192616 -0.307746
- | RE_POSITION Moving by 1.165236 -0.032864 -1.885080
- | RE_POSITION Moving by 1.155695 -0.293816 -1.624672
- | RE_POSITION Moving by -0.192500 0.054591 -0.376693
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 307.19 PRESS = 0.0
- Etot = -80.1145 EKtot = 30.5226 EPtot = -110.6370
- BOND = 6.9818 ANGLE = 21.3324 DIHED = 38.1799
- 1-4 NB = 4.5790 1-4 EEL = 150.5074 VDWAALS = 3.0902
- EELEC = -335.3077 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.720566 2.970424 -0.254147
- | RE_POSITION Moving by 1.411755 0.736190 -0.330043
- | RE_POSITION Moving by 1.605482 0.297924 -1.120495
- | RE_POSITION Moving by 1.093053 -1.725840 -1.322764
- | RE_POSITION Moving by -1.778013 -0.905167 -0.663554
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 334.51 PRESS = 0.0
- Etot = -74.8200 EKtot = 33.2367 EPtot = -108.0567
- BOND = 4.3641 ANGLE = 25.2941 DIHED = 42.6394
- 1-4 NB = 5.9384 1-4 EEL = 163.4745 VDWAALS = 1.2827
- EELEC = -351.0500 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.634971 0.831092 0.357486
- | RE_POSITION Moving by -1.845002 -1.134490 1.092214
- | RE_POSITION Moving by -0.591271 -1.284070 1.762072
- | RE_POSITION Moving by -0.157490 -0.664140 -2.132703
- | RE_POSITION Moving by 0.180920 -3.183470 -1.070878
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 241.76 PRESS = 0.0
- Etot = -82.6606 EKtot = 24.0213 EPtot = -106.6820
- BOND = 3.8940 ANGLE = 18.1171 DIHED = 43.2470
- 1-4 NB = 7.5215 1-4 EEL = 163.2976 VDWAALS = -0.9054
- EELEC = -341.8538 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.156693 -2.467428 0.083872
- | RE_POSITION Moving by 0.547250 0.741722 1.084846
- | RE_POSITION Moving by -0.724152 2.592253 2.108737
- | RE_POSITION Moving by 0.365162 -1.555693 -0.396555
- | RE_POSITION Moving by -1.155139 -0.195730 -1.803114
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 270.11 PRESS = 0.0
- Etot = -82.6132 EKtot = 26.8381 EPtot = -109.4513
- BOND = 7.3988 ANGLE = 21.1949 DIHED = 40.7672
- 1-4 NB = 7.7937 1-4 EEL = 165.3208 VDWAALS = -0.3348
- EELEC = -351.5919 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.317500 1.410644 -1.618906
- | RE_POSITION Moving by -1.727805 1.560786 -0.534263
- | RE_POSITION Moving by 1.400988 1.135377 -0.748009
- | RE_POSITION Moving by 1.037329 -1.073715 -0.044946
- | RE_POSITION Moving by 1.097693 1.682627 -1.707901
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 306.55 PRESS = 0.0
- Etot = -84.8190 EKtot = 30.4586 EPtot = -115.2777
- BOND = 6.5857 ANGLE = 20.2909 DIHED = 45.0854
- 1-4 NB = 6.5066 1-4 EEL = 154.6763 VDWAALS = -0.9868
- EELEC = -347.4357 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.125019 -1.228389 -0.627352
- | RE_POSITION Moving by 3.487901 -2.647173 1.686613
- | RE_POSITION Moving by -0.228138 -0.542740 0.328623
- | RE_POSITION Moving by 0.472104 -0.717835 0.603515
- | RE_POSITION Moving by -0.878691 -0.268331 0.536001
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 305.77 PRESS = 0.0
- Etot = -77.9726 EKtot = 30.3813 EPtot = -108.3539
- BOND = 10.5191 ANGLE = 17.9763 DIHED = 43.0083
- 1-4 NB = 8.0025 1-4 EEL = 160.6825 VDWAALS = 5.0031
- EELEC = -353.5458 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.385970 0.611369 -0.385188
- | RE_POSITION Moving by 2.368658 1.151834 0.977620
- | RE_POSITION Moving by 1.469301 -1.797165 -1.491058
- | RE_POSITION Moving by 1.342503 -0.190850 -0.472305
- | RE_POSITION Moving by -0.319761 1.184718 2.424696
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 355.38 PRESS = 0.0
- Etot = -80.2131 EKtot = 35.3103 EPtot = -115.5234
- BOND = 4.4927 ANGLE = 22.5006 DIHED = 43.6264
- 1-4 NB = 6.5353 1-4 EEL = 161.2250 VDWAALS = 2.7744
- EELEC = -356.6779 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.597549 2.305266 1.706856
- | RE_POSITION Moving by -1.728043 2.223483 -0.783920
- | RE_POSITION Moving by -2.071437 0.653692 2.228594
- | RE_POSITION Moving by 0.189490 -1.001763 0.457463
- | RE_POSITION Moving by 1.075878 -1.817361 -1.294732
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 281.03 PRESS = 0.0
- Etot = -84.6411 EKtot = 27.9235 EPtot = -112.5645
- BOND = 7.7464 ANGLE = 23.2309 DIHED = 36.8174
- 1-4 NB = 5.0210 1-4 EEL = 159.6883 VDWAALS = 6.4532
- EELEC = -351.5217 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.207332 -1.178080 2.411502
- | RE_POSITION Moving by -1.389938 -0.585808 0.364863
- | RE_POSITION Moving by -1.504339 1.249262 -4.527697
- | RE_POSITION Moving by -0.137005 0.147051 -2.910694
- | RE_POSITION Moving by -0.666189 0.131815 0.853287
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 418.90 PRESS = 0.0
- Etot = -74.3801 EKtot = 41.6213 EPtot = -116.0014
- BOND = 3.7402 ANGLE = 21.3123 DIHED = 37.8890
- 1-4 NB = 5.5117 1-4 EEL = 162.0824 VDWAALS = -0.0950
- EELEC = -346.4420 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.100424 -0.112807 -2.278510
- | RE_POSITION Moving by 0.633373 -0.495662 -0.211419
- | RE_POSITION Moving by 0.205299 -0.580587 -0.702997
- | RE_POSITION Moving by 1.347788 -1.628201 -0.942100
- | RE_POSITION Moving by -1.003488 0.544315 -0.155632
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 355.40 PRESS = 0.0
- Etot = -79.6998 EKtot = 35.3123 EPtot = -115.0121
- BOND = 3.4738 ANGLE = 22.0755 DIHED = 38.7266
- 1-4 NB = 6.7425 1-4 EEL = 161.4354 VDWAALS = -0.2285
- EELEC = -347.2373 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.709072 1.559061 0.277914
- | RE_POSITION Moving by -2.439716 0.175227 1.269924
- | RE_POSITION Moving by 0.278254 2.825250 -1.167828
- | RE_POSITION Moving by -2.345984 1.238038 0.371858
- | RE_POSITION Moving by -2.545514 0.727974 -2.143478
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 349.34 PRESS = 0.0
- Etot = -74.3976 EKtot = 34.7098 EPtot = -109.1074
- BOND = 9.0141 ANGLE = 21.2115 DIHED = 38.0925
- 1-4 NB = 4.7562 1-4 EEL = 154.2584 VDWAALS = -2.8010
- EELEC = -333.6391 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.035367 -1.126448 -2.227491
- | RE_POSITION Moving by 0.826884 -0.192970 1.909333
- | RE_POSITION Moving by 0.351307 0.179809 -0.868299
- | RE_POSITION Moving by 0.775259 0.213287 0.008775
- | RE_POSITION Moving by -0.775126 1.170096 1.161496
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 307.49 PRESS = 0.0
- Etot = -74.6360 EKtot = 30.5517 EPtot = -105.1876
- BOND = 8.1999 ANGLE = 26.3456 DIHED = 38.6597
- 1-4 NB = 5.4507 1-4 EEL = 148.3867 VDWAALS = 5.4973
- EELEC = -337.7276 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.761107 0.648805 0.678967
- | RE_POSITION Moving by 1.965774 1.886260 2.665056
- | RE_POSITION Moving by 1.128497 2.442956 1.090531
- | RE_POSITION Moving by 1.535633 0.747333 0.593071
- | RE_POSITION Moving by -1.413486 -0.900008 0.743065
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 301.60 PRESS = 0.0
- Etot = -66.5967 EKtot = 29.9672 EPtot = -96.5639
- BOND = 6.6175 ANGLE = 34.0893 DIHED = 38.9924
- 1-4 NB = 7.9057 1-4 EEL = 162.9939 VDWAALS = -3.4226
- EELEC = -343.7400 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.784603 1.035096 1.688832
- | RE_POSITION Moving by -2.782307 -0.942835 1.814162
- | RE_POSITION Moving by -0.214301 0.689617 0.227857
- | RE_POSITION Moving by -0.032356 0.814085 0.526672
- | RE_POSITION Moving by -1.922147 -1.384257 -1.949788
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 371.63 PRESS = 0.0
- Etot = -75.1425 EKtot = 36.9254 EPtot = -112.0679
- BOND = 5.2113 ANGLE = 21.7282 DIHED = 41.8844
- 1-4 NB = 5.3956 1-4 EEL = 154.3375 VDWAALS = -1.9787
- EELEC = -338.6462 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.615107 -0.131655 2.707066
- | RE_POSITION Moving by -1.275554 0.240467 -0.236234
- | RE_POSITION Moving by 2.394940 -0.398543 -1.590953
- | RE_POSITION Moving by 3.203581 -0.264235 -1.339610
- | RE_POSITION Moving by -2.592806 2.526007 -0.490694
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 317.05 PRESS = 0.0
- Etot = -79.6983 EKtot = 31.5018 EPtot = -111.2001
- BOND = 5.3923 ANGLE = 22.3202 DIHED = 39.4904
- 1-4 NB = 7.5347 1-4 EEL = 162.8733 VDWAALS = -1.7084
- EELEC = -347.1027 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.720290 2.188032 -0.553908
- | RE_POSITION Moving by -0.411588 1.872717 -0.882434
- | RE_POSITION Moving by 1.193073 -2.736238 -0.864934
- | RE_POSITION Moving by 2.914133 1.302563 0.253056
- | RE_POSITION Moving by 1.709783 0.925164 -0.852168
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 377.77 PRESS = 0.0
- Etot = -59.7494 EKtot = 37.5351 EPtot = -97.2845
- BOND = 7.7006 ANGLE = 26.0327 DIHED = 46.4088
- 1-4 NB = 7.3108 1-4 EEL = 161.4016 VDWAALS = -3.3428
- EELEC = -342.7962 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.147480 0.108907 0.238010
- | RE_POSITION Moving by -0.573535 -0.301043 -2.810955
- | RE_POSITION Moving by -1.326230 -0.832697 -2.145304
- | RE_POSITION Moving by -0.417791 -1.358213 -1.710359
- | RE_POSITION Moving by -1.016302 -0.966175 0.875959
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 344.18 PRESS = 0.0
- Etot = -69.3558 EKtot = 34.1976 EPtot = -103.5534
- BOND = 12.6577 ANGLE = 18.4590 DIHED = 40.3997
- 1-4 NB = 5.1593 1-4 EEL = 158.4252 VDWAALS = 1.4361
- EELEC = -340.0905 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.906394 -2.786902 -2.563401
- | RE_POSITION Moving by 0.297043 0.384247 0.454903
- | RE_POSITION Moving by -0.147092 2.663921 2.461056
- | RE_POSITION Moving by -2.063098 2.662387 3.820967
- | RE_POSITION Moving by -2.098450 3.425889 0.553749
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 249.95 PRESS = 0.0
- Etot = -89.2889 EKtot = 24.8347 EPtot = -114.1236
- BOND = 6.6703 ANGLE = 20.7987 DIHED = 36.9050
- 1-4 NB = 3.9220 1-4 EEL = 148.4765 VDWAALS = -4.0574
- EELEC = -326.8387 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.685067 -0.041389 0.103157
- | RE_POSITION Moving by 1.113980 -1.539589 -1.193074
- | RE_POSITION Moving by -1.915639 2.112376 0.773890
- | RE_POSITION Moving by 3.741077 1.894177 -1.998564
- | RE_POSITION Moving by 3.681639 -1.106309 -0.141011
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 276.00 PRESS = 0.0
- Etot = -81.8181 EKtot = 27.4233 EPtot = -109.2414
- BOND = 8.5835 ANGLE = 19.5412 DIHED = 39.7766
- 1-4 NB = 6.0830 1-4 EEL = 159.8552 VDWAALS = 0.1707
- EELEC = -343.2517 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.356800 0.721230 -0.786979
- | RE_POSITION Moving by 0.085268 -1.677488 -0.186198
- | RE_POSITION Moving by -1.588264 -2.593594 1.499411
- | RE_POSITION Moving by -1.405381 -0.428017 -0.338448
- | RE_POSITION Moving by 0.850138 0.612302 1.629566
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 308.11 PRESS = 0.0
- Etot = -75.5245 EKtot = 30.6138 EPtot = -106.1383
- BOND = 5.7821 ANGLE = 24.9400 DIHED = 36.4665
- 1-4 NB = 5.0045 1-4 EEL = 155.7374 VDWAALS = 0.9420
- EELEC = -335.0108 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.701057 -0.880616 1.290273
- | RE_POSITION Moving by -1.987717 -1.762415 0.274221
- | RE_POSITION Moving by -2.028480 -1.110551 -2.140176
- | RE_POSITION Moving by -1.138922 -0.890830 -0.625875
- | RE_POSITION Moving by -0.333340 0.161438 1.210389
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 315.82 PRESS = 0.0
- Etot = -82.7979 EKtot = 31.3796 EPtot = -114.1775
- BOND = 6.0349 ANGLE = 22.2267 DIHED = 37.0762
- 1-4 NB = 5.6054 1-4 EEL = 159.1267 VDWAALS = 1.5070
- EELEC = -345.7545 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.399330 1.673073 1.144072
- | RE_POSITION Moving by -2.270659 1.323318 0.465961
- | RE_POSITION Moving by 0.243757 -0.830971 -0.663673
- | RE_POSITION Moving by -0.626198 1.983531 -0.196927
- | RE_POSITION Moving by 0.030844 1.881269 -0.381106
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 221.34 PRESS = 0.0
- Etot = -85.0155 EKtot = 21.9926 EPtot = -107.0080
- BOND = 10.0781 ANGLE = 19.3571 DIHED = 43.3847
- 1-4 NB = 7.1511 1-4 EEL = 155.1939 VDWAALS = 4.1472
- EELEC = -346.3199 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.145285 1.232427 1.305844
- | RE_POSITION Moving by 1.173173 0.890840 2.194066
- | RE_POSITION Moving by 0.300448 1.344045 1.833699
- | RE_POSITION Moving by 0.142145 -0.370310 -1.452685
- | RE_POSITION Moving by 0.373759 -0.575885 -0.745398
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 289.40 PRESS = 0.0
- Etot = -83.9896 EKtot = 28.7548 EPtot = -112.7444
- BOND = 8.5038 ANGLE = 16.1312 DIHED = 36.1249
- 1-4 NB = 8.1666 1-4 EEL = 162.5972 VDWAALS = -2.0205
- EELEC = -342.2475 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.339639 -0.360288 1.286399
- | RE_POSITION Moving by 1.134575 0.743863 1.425551
- | RE_POSITION Moving by 0.336443 0.485720 -1.172744
- | RE_POSITION Moving by -1.543153 1.233916 -1.018911
- | RE_POSITION Moving by 1.717654 -1.335087 -1.054787
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 282.37 PRESS = 0.0
- Etot = -85.7596 EKtot = 28.0561 EPtot = -113.8158
- BOND = 5.5247 ANGLE = 22.5881 DIHED = 39.4708
- 1-4 NB = 5.6285 1-4 EEL = 153.9578 VDWAALS = 2.5155
- EELEC = -343.5010 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.841598 1.131782 -2.042474
- | RE_POSITION Moving by 1.659812 1.907853 -0.826634
- | RE_POSITION Moving by 0.365338 -0.307363 -1.399510
- | RE_POSITION Moving by 1.561575 2.703484 -1.157902
- | RE_POSITION Moving by 1.497108 -0.678968 -0.616622
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 293.31 PRESS = 0.0
- Etot = -82.1270 EKtot = 29.1433 EPtot = -111.2703
- BOND = 7.0242 ANGLE = 24.3839 DIHED = 38.6963
- 1-4 NB = 5.2253 1-4 EEL = 160.5384 VDWAALS = 1.4543
- EELEC = -348.5926 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.534230 0.936572 1.875688
- | RE_POSITION Moving by 0.614725 0.697319 0.293024
- | RE_POSITION Moving by -0.516022 1.374767 -0.713503
- | RE_POSITION Moving by -0.376935 0.342392 0.303358
- | RE_POSITION Moving by -0.015915 2.171836 1.967566
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 303.16 PRESS = 0.0
- Etot = -84.9691 EKtot = 30.1217 EPtot = -115.0908
- BOND = 8.0763 ANGLE = 17.1832 DIHED = 38.7731
- 1-4 NB = 4.8799 1-4 EEL = 155.8118 VDWAALS = 0.5870
- EELEC = -340.4020 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.779972 2.039727 3.062262
- | RE_POSITION Moving by -0.231631 -0.042738 1.314583
- | RE_POSITION Moving by 0.866830 0.554087 -1.265913
- | RE_POSITION Moving by 0.444921 -0.229089 1.325880
- | RE_POSITION Moving by 1.146079 -0.494477 -0.344615
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 256.80 PRESS = 0.0
- Etot = -85.0079 EKtot = 25.5155 EPtot = -110.5234
- BOND = 2.9391 ANGLE = 21.4948 DIHED = 42.2506
- 1-4 NB = 6.3734 1-4 EEL = 158.7024 VDWAALS = 7.8990
- EELEC = -350.1827 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.853418 -0.097631 -0.675599
- | RE_POSITION Moving by -0.224109 -0.676239 0.458872
- | RE_POSITION Moving by -2.906821 -2.661835 -3.144639
- | RE_POSITION Moving by -2.080246 -1.608394 -3.017189
- | RE_POSITION Moving by -1.415122 -1.510403 -1.357478
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 311.82 PRESS = 0.0
- Etot = -73.5911 EKtot = 30.9823 EPtot = -104.5734
- BOND = 9.4025 ANGLE = 24.0388 DIHED = 44.2988
- 1-4 NB = 5.5167 1-4 EEL = 157.0650 VDWAALS = 1.4547
- EELEC = -346.3498 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.189459 -0.488914 1.425140
- | RE_POSITION Moving by 1.255865 -1.592230 1.324651
- | RE_POSITION Moving by 1.629283 0.459611 0.029483
- | RE_POSITION Moving by 1.199309 -0.411827 -0.711135
- | RE_POSITION Moving by -3.009786 -1.590843 0.020975
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 248.30 PRESS = 0.0
- Etot = -86.5781 EKtot = 24.6706 EPtot = -111.2488
- BOND = 7.9682 ANGLE = 21.5182 DIHED = 35.6895
- 1-4 NB = 5.1348 1-4 EEL = 160.5288 VDWAALS = 0.9545
- EELEC = -343.0427 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.982194 3.211488 -3.359049
- | RE_POSITION Moving by -0.494862 0.458152 1.513412
- | RE_POSITION Moving by -2.084576 0.217597 -0.289305
- | RE_POSITION Moving by 0.222055 1.469216 -1.562012
- | RE_POSITION Moving by 1.776330 0.818369 1.673280
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 343.03 PRESS = 0.0
- Etot = -74.2143 EKtot = 34.0831 EPtot = -108.2974
- BOND = 6.5231 ANGLE = 24.6308 DIHED = 40.4346
- 1-4 NB = 5.7500 1-4 EEL = 151.9135 VDWAALS = -2.0250
- EELEC = -335.5245 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.515517 1.292354 -0.522567
- | RE_POSITION Moving by 0.406707 0.671986 -0.010050
- | RE_POSITION Moving by 0.773730 0.912034 -1.542535
- | RE_POSITION Moving by 1.472011 0.750682 -1.533291
- | RE_POSITION Moving by -2.120494 2.920168 0.954543
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 298.68 PRESS = 0.0
- Etot = -74.8956 EKtot = 29.6768 EPtot = -104.5724
- BOND = 9.0563 ANGLE = 26.3448 DIHED = 42.8945
- 1-4 NB = 5.0127 1-4 EEL = 160.3547 VDWAALS = 0.1788
- EELEC = -348.4143 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.603418 0.935629 -0.849898
- | RE_POSITION Moving by -0.631189 1.444263 0.230657
- | RE_POSITION Moving by -0.889753 0.552669 -1.940571
- | RE_POSITION Moving by -1.412022 1.689002 -0.544313
- | RE_POSITION Moving by 0.348334 0.849754 -1.152273
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 347.04 PRESS = 0.0
- Etot = -80.2009 EKtot = 34.4816 EPtot = -114.6825
- BOND = 2.9666 ANGLE = 24.1506 DIHED = 37.2779
- 1-4 NB = 4.3016 1-4 EEL = 154.2527 VDWAALS = 2.5750
- EELEC = -340.2068 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.315338 0.236519 -1.240760
- | RE_POSITION Moving by -0.385271 -2.135354 -0.526844
- | RE_POSITION Moving by -0.049097 -2.054237 -0.834987
- | RE_POSITION Moving by 0.696086 2.393623 -0.586472
- | RE_POSITION Moving by -0.819699 0.015529 -1.991565
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 227.59 PRESS = 0.0
- Etot = -89.4758 EKtot = 22.6129 EPtot = -112.0887
- BOND = 5.9010 ANGLE = 23.4761 DIHED = 41.2710
- 1-4 NB = 5.6711 1-4 EEL = 154.6336 VDWAALS = 3.5045
- EELEC = -346.5460 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.584952 1.303279 1.756817
- | RE_POSITION Moving by 1.610997 0.656350 0.095874
- | RE_POSITION Moving by 2.788113 0.829493 -2.986222
- | RE_POSITION Moving by 1.690149 1.033866 -2.464568
- | RE_POSITION Moving by 0.445818 -0.361391 -1.040972
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 320.63 PRESS = 0.0
- Etot = -73.5806 EKtot = 31.8576 EPtot = -105.4382
- BOND = 4.1705 ANGLE = 26.2185 DIHED = 42.8948
- 1-4 NB = 5.0601 1-4 EEL = 150.8811 VDWAALS = 0.2213
- EELEC = -334.8844 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.587987 -1.097035 0.998471
- | RE_POSITION Moving by -0.367048 1.813941 1.956484
- | RE_POSITION Moving by 2.230227 1.743119 -1.955969
- | RE_POSITION Moving by 1.671975 0.528771 -0.122775
- | RE_POSITION Moving by -1.519829 1.127777 -1.263175
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 344.40 PRESS = 0.0
- Etot = -77.7075 EKtot = 34.2193 EPtot = -111.9267
- BOND = 4.0814 ANGLE = 22.4478 DIHED = 38.1596
- 1-4 NB = 7.0458 1-4 EEL = 165.3081 VDWAALS = 5.4730
- EELEC = -354.4423 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.817083 0.945636 0.426572
- | RE_POSITION Moving by 0.052068 -3.037742 -0.229221
- | RE_POSITION Moving by 0.505660 -2.019357 -1.600060
- | RE_POSITION Moving by -1.620692 0.252847 -1.288452
- | RE_POSITION Moving by -0.421232 0.556040 -0.982878
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 260.54 PRESS = 0.0
- Etot = -86.7992 EKtot = 25.8870 EPtot = -112.6862
- BOND = 3.7842 ANGLE = 17.3877 DIHED = 40.9032
- 1-4 NB = 7.6579 1-4 EEL = 161.0892 VDWAALS = -0.1930
- EELEC = -343.3154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.134732 1.482539 -0.892302
- | RE_POSITION Moving by 0.487176 -0.140058 1.259631
- | RE_POSITION Moving by -1.503497 0.412936 -0.311065
- | RE_POSITION Moving by -0.519779 -0.746993 -0.131236
- | RE_POSITION Moving by -1.860316 -1.496740 0.592720
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 338.70 PRESS = 0.0
- Etot = -75.3330 EKtot = 33.6533 EPtot = -108.9864
- BOND = 6.4975 ANGLE = 20.8916 DIHED = 38.9305
- 1-4 NB = 6.4776 1-4 EEL = 156.0966 VDWAALS = 1.5413
- EELEC = -339.4215 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.634119 -1.301209 2.069208
- | RE_POSITION Moving by 0.491207 -0.767875 0.982525
- | RE_POSITION Moving by -1.628687 -2.131592 1.936711
- | RE_POSITION Moving by 0.801631 -0.538888 -0.401530
- | RE_POSITION Moving by -1.067451 0.523610 0.616951
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 277.97 PRESS = 0.0
- Etot = -83.6954 EKtot = 27.6189 EPtot = -111.3144
- BOND = 6.4065 ANGLE = 19.7588 DIHED = 39.5272
- 1-4 NB = 5.2593 1-4 EEL = 156.8568 VDWAALS = -0.8897
- EELEC = -338.2333 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.187123 1.679750 1.969858
- | RE_POSITION Moving by -2.175764 1.109710 2.358318
- | RE_POSITION Moving by -0.720602 -1.359578 1.996309
- | RE_POSITION Moving by 0.635940 -0.396882 0.794440
- | RE_POSITION Moving by -1.432955 -1.111862 -0.662243
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 270.39 PRESS = 0.0
- Etot = -81.6306 EKtot = 26.8660 EPtot = -108.4966
- BOND = 7.8559 ANGLE = 19.8776 DIHED = 38.9365
- 1-4 NB = 7.0900 1-4 EEL = 155.9559 VDWAALS = -0.6845
- EELEC = -337.5281 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.038171 -2.915661 1.572105
- | RE_POSITION Moving by 0.096979 -0.512338 0.475107
- | RE_POSITION Moving by -0.650688 1.696581 0.444677
- | RE_POSITION Moving by -0.521928 0.250153 2.416146
- | RE_POSITION Moving by 1.105618 1.029156 0.680067
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 345.53 PRESS = 0.0
- Etot = -72.0147 EKtot = 34.3320 EPtot = -106.3467
- BOND = 4.7382 ANGLE = 18.0331 DIHED = 45.1790
- 1-4 NB = 7.3292 1-4 EEL = 156.5971 VDWAALS = 2.0565
- EELEC = -340.2797 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.487682 -0.686455 1.115055
- | RE_POSITION Moving by -3.626690 -2.221864 0.103731
- | RE_POSITION Moving by -3.304506 -0.911390 -0.593107
- | RE_POSITION Moving by -0.449343 -1.588163 2.550922
- | RE_POSITION Moving by 0.965934 -1.556027 1.122743
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 391.55 PRESS = 0.0
- Etot = -73.7363 EKtot = 38.9045 EPtot = -112.6408
- BOND = 7.0389 ANGLE = 17.9443 DIHED = 38.3394
- 1-4 NB = 6.4273 1-4 EEL = 155.7816 VDWAALS = 2.8704
- EELEC = -341.0426 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.474257 -0.818592 1.176537
- | RE_POSITION Moving by 1.182941 1.091611 1.164336
- | RE_POSITION Moving by 0.783486 -0.716638 0.782621
- | RE_POSITION Moving by -0.874229 0.827758 -1.605638
- | RE_POSITION Moving by -0.799349 -1.143184 -2.263515
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 357.32 PRESS = 0.0
- Etot = -76.3268 EKtot = 35.5036 EPtot = -111.8304
- BOND = 8.5184 ANGLE = 20.6733 DIHED = 36.7656
- 1-4 NB = 6.0434 1-4 EEL = 158.6175 VDWAALS = 2.4656
- EELEC = -344.9143 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.128239 -0.199656 -2.983171
- | RE_POSITION Moving by -0.434189 -1.663033 0.207844
- | RE_POSITION Moving by -2.212608 0.060057 0.088781
- | RE_POSITION Moving by -3.211644 -0.048058 -2.193403
- | RE_POSITION Moving by -3.741943 1.272511 -2.055943
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 350.30 PRESS = 0.0
- Etot = -67.7475 EKtot = 34.8054 EPtot = -102.5529
- BOND = 9.7717 ANGLE = 20.8474 DIHED = 40.4130
- 1-4 NB = 5.3041 1-4 EEL = 155.5699 VDWAALS = 1.0228
- EELEC = -335.4819 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.005784 -0.425135 0.647433
- | RE_POSITION Moving by -0.296237 -0.923134 -4.313708
- | RE_POSITION Moving by 1.251791 -1.191721 -0.118612
- | RE_POSITION Moving by -1.650764 -1.531716 0.651507
- | RE_POSITION Moving by -2.428330 -2.765748 2.432968
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 229.71 PRESS = 0.0
- Etot = -81.4666 EKtot = 22.8237 EPtot = -104.2903
- BOND = 11.8901 ANGLE = 22.3702 DIHED = 36.2668
- 1-4 NB = 5.7465 1-4 EEL = 157.5608 VDWAALS = -1.9323
- EELEC = -336.1923 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.319590 1.750037 0.227382
- | RE_POSITION Moving by 0.817172 1.378001 -1.837955
- | RE_POSITION Moving by 0.768127 0.118071 -0.662223
- | RE_POSITION Moving by -1.559382 -1.491351 1.085052
- | RE_POSITION Moving by -0.615017 -3.075416 2.449676
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 231.76 PRESS = 0.0
- Etot = -85.6247 EKtot = 23.0272 EPtot = -108.6518
- BOND = 4.8237 ANGLE = 26.2247 DIHED = 38.8509
- 1-4 NB = 5.8348 1-4 EEL = 159.1510 VDWAALS = 2.5464
- EELEC = -346.0835 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.298584 -2.190941 0.783499
- | RE_POSITION Moving by -1.184488 1.286519 1.162948
- | RE_POSITION Moving by -0.730534 0.020522 0.238176
- | RE_POSITION Moving by -1.798529 0.365874 -0.487767
- | RE_POSITION Moving by 0.905524 -1.015049 -1.244498
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 292.47 PRESS = 0.0
- Etot = -69.8865 EKtot = 29.0592 EPtot = -98.9457
- BOND = 9.4599 ANGLE = 29.8258 DIHED = 40.5648
- 1-4 NB = 6.0815 1-4 EEL = 160.0617 VDWAALS = 2.6166
- EELEC = -347.5560 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.572375 -1.377812 -0.483924
- | RE_POSITION Moving by 2.188094 -0.296670 0.859451
- | RE_POSITION Moving by 1.340630 -1.459214 1.527080
- | RE_POSITION Moving by 1.318634 0.913986 0.023354
- | RE_POSITION Moving by -1.231759 -0.489216 -2.330363
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 366.24 PRESS = 0.0
- Etot = -65.5497 EKtot = 36.3898 EPtot = -101.9395
- BOND = 5.5198 ANGLE = 28.9986 DIHED = 40.2445
- 1-4 NB = 7.8241 1-4 EEL = 163.0503 VDWAALS = 3.4002
- EELEC = -350.9771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.921637 3.353102 0.182529
- | RE_POSITION Moving by 0.428057 -2.298497 -0.546180
- | RE_POSITION Moving by 0.479010 -0.601811 -1.539766
- | RE_POSITION Moving by 1.207473 1.174783 -1.707834
- | RE_POSITION Moving by -0.237978 -0.950990 -1.913088
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 298.44 PRESS = 0.0
- Etot = -85.0488 EKtot = 29.6530 EPtot = -114.7018
- BOND = 11.2435 ANGLE = 17.9963 DIHED = 42.8999
- 1-4 NB = 3.9977 1-4 EEL = 155.7833 VDWAALS = -0.5510
- EELEC = -346.0714 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.560214 -2.036535 -1.115607
- | RE_POSITION Moving by 2.109560 -1.350170 -0.131733
- | RE_POSITION Moving by 0.733352 -2.821242 -0.941639
- | RE_POSITION Moving by -0.647708 0.089239 0.454479
- | RE_POSITION Moving by -0.193274 0.299286 -0.386134
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 296.87 PRESS = 0.0
- Etot = -73.2544 EKtot = 29.4971 EPtot = -102.7514
- BOND = 6.8091 ANGLE = 18.5033 DIHED = 38.2450
- 1-4 NB = 6.9877 1-4 EEL = 161.0818 VDWAALS = 6.8579
- EELEC = -341.2362 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.903245 -1.818089 1.290228
- | RE_POSITION Moving by -1.391165 0.395500 2.161429
- | RE_POSITION Moving by -1.091554 2.239659 -0.225319
- | RE_POSITION Moving by -0.424516 1.637975 -1.858684
- | RE_POSITION Moving by -0.370618 0.016933 -0.780685
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 299.24 PRESS = 0.0
- Etot = -74.2506 EKtot = 29.7319 EPtot = -103.9825
- BOND = 6.1143 ANGLE = 21.6439 DIHED = 39.0635
- 1-4 NB = 7.2123 1-4 EEL = 155.4078 VDWAALS = 5.8862
- EELEC = -339.3105 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.738594 -3.036311 0.363534
- | RE_POSITION Moving by 2.004489 2.777604 0.214817
- | RE_POSITION Moving by 1.005858 1.279760 -0.148744
- | RE_POSITION Moving by 1.188171 -0.533368 -0.608541
- | RE_POSITION Moving by 0.117488 1.171810 -1.944482
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 255.68 PRESS = 0.0
- Etot = -88.8131 EKtot = 25.4046 EPtot = -114.2177
- BOND = 6.5792 ANGLE = 20.4908 DIHED = 40.4257
- 1-4 NB = 6.4975 1-4 EEL = 162.7127 VDWAALS = 0.3714
- EELEC = -351.2952 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.054013 -0.856677 -1.529923
- | RE_POSITION Moving by -0.664231 -0.699736 -0.296297
- | RE_POSITION Moving by -0.520946 -0.882080 1.212880
- | RE_POSITION Moving by 0.772593 0.183216 1.831396
- | RE_POSITION Moving by 1.127987 1.377491 -1.809960
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 342.71 PRESS = 0.0
- Etot = -73.5818 EKtot = 34.0519 EPtot = -107.6338
- BOND = 8.1785 ANGLE = 20.8058 DIHED = 42.5901
- 1-4 NB = 5.1378 1-4 EEL = 155.1420 VDWAALS = 0.1025
- EELEC = -339.5905 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) = 304.24 PRESS = 0.0
- Etot = -78.5731 EKtot = 30.2287 EPtot = -108.8019
- BOND = 7.1843 ANGLE = 22.4549 DIHED = 40.0408
- 1-4 NB = 6.0427 1-4 EEL = 157.6287 VDWAALS = 0.7986
- EELEC = -342.9519 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- R M S F L U C T U A T I O N S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 43.00 PRESS = 0.0
- Etot = 7.0035 EKtot = 4.2729 EPtot = 5.4733
- BOND = 2.2858 ANGLE = 4.0056 DIHED = 2.7951
- 1-4 NB = 1.2139 1-4 EEL = 4.1910 VDWAALS = 2.7300
- EELEC = 7.2520 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.56% of List )
- | Other 0.12 (99.44% of List )
- | List time 0.12 ( 0.13% of Nonbo)
- | Short_ene time 82.66 (98.45% of Direc)
- | Other 1.30 ( 1.55% of Direc)
- | Direct Ewald time 83.96 (94.01% of Ewald)
- | Force Adjust 0.18 ( 0.20% of Ewald)
- | Virial junk 0.15 ( 0.17% of Ewald)
- | Start synchronizatio 0.10 ( 0.11% of Ewald)
- | Other 4.92 ( 5.51% of Ewald)
- | Ewald time 89.30 (99.47% of Nonbo)
- | IPS excludes 0.06 ( 0.07% of Nonbo)
- | Other 0.30 ( 0.33% of Nonbo)
- | Nonbond force 89.77 (63.58% of Force)
- | Bond/Angle/Dihedral 50.83 (36.00% of Force)
- | Other 0.59 ( 0.42% of Force)
- | Force time 141.20 (81.63% of Runmd)
- | Shake time 2.74 ( 1.58% of Runmd)
- | Verlet update time 28.54 (16.50% of Runmd)
- | Other 0.50 ( 0.29% of Runmd)
- | Runmd Time 172.97 (100.0% of Total)
- | Other 0.04 ( 0.02% of Total)
- | Total time 173.01 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 160
- | Highest istack allocated: 32
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 172.97 Per Step(ms) = 0.17
- | ns/day = 999.02 seconds/ns = 86.49
- | -----------------------------------------------------
- | Job began at 08:32:36.708 on 09/22/2020
- | Setup done at 08:32:36.750 on 09/22/2020
- | Run done at 08:35:29.720 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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