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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 03:27:01
- | Executable path: sander
- | Working directory: /home/sebastian/all/20-R1
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACVAL-R1.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACVAL-R1.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACVAL-R1.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.998
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 03:26:58
- NATOM = 39 NTYPES = 8 NBONH = 21 MBONA = 17
- NTHETH = 46 MTHETA = 23 NPHIH = 74 MPHIA = 60
- NHPARM = 0 NPARM = 0 NNB = 201 NRES = 3
- NBONA = 17 NTHETA = 23 NPHIA = 60 NUMBND = 15
- NUMANG = 31 NPTRA = 29 NATYP = 12 NPHB = 0
- IFBOX = 0 NMXRS = 17 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506218
- | Hollerith 122
- | Integer 27592
- | Max Pairs 741
- | nblistReal 468
- | nblist Int 1012934
- | Total 8026 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = -0.00000000
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 96.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 96. NUM_NOSHAKE = 0 CORRECTED RNDFP = 96.
- | TOTAL # of degrees of freedom (RNDF) = 96.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 542
- | TOTAL SIZE OF NONBOND LIST = 542
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 365.35 PRESS = 0.0
- Etot = -19.1683 EKtot = 34.8492 EPtot = -54.0175
- BOND = 0.5994 ANGLE = 3.4581 DIHED = 13.1551
- 1-4 NB = 8.7818 1-4 EEL = 144.4675 VDWAALS = -4.0842
- EELEC = -220.3952 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.770232 0.813783 -1.524326
- | RE_POSITION Moving by 0.612847 -1.601276 0.714707
- | RE_POSITION Moving by 0.972910 1.680623 -0.303245
- | RE_POSITION Moving by -2.036221 0.693995 1.085078
- | RE_POSITION Moving by -0.309678 -3.196683 -3.006201
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 342.95 PRESS = 0.0
- Etot = -53.3467 EKtot = 32.7128 EPtot = -86.0595
- BOND = 5.3116 ANGLE = 25.2712 DIHED = 27.8265
- 1-4 NB = 6.3215 1-4 EEL = 147.5044 VDWAALS = -2.4547
- EELEC = -295.8400 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.709627 -2.566226 0.686356
- | RE_POSITION Moving by 0.290419 -0.707123 1.322281
- | RE_POSITION Moving by 1.229505 1.025483 1.383641
- | RE_POSITION Moving by -1.506571 -2.228957 -1.838011
- | RE_POSITION Moving by -1.427281 -2.115942 -1.116661
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 347.33 PRESS = 0.0
- Etot = -49.7006 EKtot = 33.1305 EPtot = -82.8311
- BOND = 6.1790 ANGLE = 26.9060 DIHED = 34.7915
- 1-4 NB = 4.9529 1-4 EEL = 140.6195 VDWAALS = 1.4881
- EELEC = -297.7681 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.205399 0.396267 2.124784
- | RE_POSITION Moving by 2.467630 -0.824659 0.826100
- | RE_POSITION Moving by 2.169852 -0.079258 1.568945
- | RE_POSITION Moving by 1.176691 1.790248 0.963492
- | RE_POSITION Moving by -0.027102 3.797229 -0.580229
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 269.16 PRESS = 0.0
- Etot = -67.3026 EKtot = 25.6740 EPtot = -92.9767
- BOND = 3.1012 ANGLE = 19.6140 DIHED = 31.3868
- 1-4 NB = 6.1025 1-4 EEL = 142.0732 VDWAALS = 7.6067
- EELEC = -302.8611 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.075769 2.436324 1.735971
- | RE_POSITION Moving by -0.721416 3.191127 -0.364800
- | RE_POSITION Moving by -0.451718 0.469032 -1.730590
- | RE_POSITION Moving by 0.752101 -0.803971 -2.321786
- | RE_POSITION Moving by 0.879902 -0.594365 -1.167290
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 342.61 PRESS = 0.0
- Etot = -54.1701 EKtot = 32.6795 EPtot = -86.8496
- BOND = 7.4744 ANGLE = 20.8898 DIHED = 31.9428
- 1-4 NB = 6.3496 1-4 EEL = 143.1993 VDWAALS = 5.1590
- EELEC = -301.8646 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.001481 -0.682416 -1.162197
- | RE_POSITION Moving by 0.667982 -1.256600 -1.482597
- | RE_POSITION Moving by 2.659660 1.186443 0.610106
- | RE_POSITION Moving by 1.456080 -0.219584 -0.336978
- | RE_POSITION Moving by -1.055668 -1.856019 -1.046107
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 282.46 PRESS = 0.0
- Etot = -59.5645 EKtot = 26.9423 EPtot = -86.5068
- BOND = 7.7348 ANGLE = 22.2222 DIHED = 31.4122
- 1-4 NB = 5.6761 1-4 EEL = 145.6222 VDWAALS = -2.2923
- EELEC = -296.8821 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.592453 -0.161890 0.256556
- | RE_POSITION Moving by -0.000967 -3.185646 1.841737
- | RE_POSITION Moving by 0.314675 1.812109 -1.334545
- | RE_POSITION Moving by 2.560935 3.239237 -4.993717
- | RE_POSITION Moving by 1.851692 -1.144155 1.864375
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 289.23 PRESS = 0.0
- Etot = -56.5361 EKtot = 27.5885 EPtot = -84.1246
- BOND = 6.1600 ANGLE = 19.1754 DIHED = 28.9847
- 1-4 NB = 6.6395 1-4 EEL = 141.5380 VDWAALS = -1.2887
- EELEC = -285.3335 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.238330 -0.327886 3.143259
- | RE_POSITION Moving by 0.498606 2.076845 1.810313
- | RE_POSITION Moving by 0.404253 -0.769752 2.766856
- | RE_POSITION Moving by -1.536678 0.260757 2.740234
- | RE_POSITION Moving by 0.355085 -3.178172 -2.292322
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 353.82 PRESS = 0.0
- Etot = -56.5672 EKtot = 33.7497 EPtot = -90.3169
- BOND = 4.5476 ANGLE = 20.3178 DIHED = 28.1369
- 1-4 NB = 6.7691 1-4 EEL = 145.3013 VDWAALS = 3.1601
- EELEC = -298.5497 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.991470 -2.602668 0.832761
- | RE_POSITION Moving by -1.592410 0.276544 -0.049764
- | RE_POSITION Moving by 0.463025 -0.179133 -0.773650
- | RE_POSITION Moving by 0.281563 -0.234393 -1.793293
- | RE_POSITION Moving by 3.252283 -1.718879 1.893802
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 331.21 PRESS = 0.0
- Etot = -58.7997 EKtot = 31.5927 EPtot = -90.3925
- BOND = 4.8391 ANGLE = 17.5163 DIHED = 32.4361
- 1-4 NB = 7.2588 1-4 EEL = 142.9571 VDWAALS = 4.3783
- EELEC = -299.7781 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.826753 -0.997738 -1.819422
- | RE_POSITION Moving by -0.891534 0.127032 2.237668
- | RE_POSITION Moving by -1.134648 -0.674138 0.803146
- | RE_POSITION Moving by -0.332811 0.778344 1.584113
- | RE_POSITION Moving by -0.822528 -0.345136 -1.071219
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 256.52 PRESS = 0.0
- Etot = -57.5213 EKtot = 24.4681 EPtot = -81.9893
- BOND = 7.7383 ANGLE = 23.7052 DIHED = 29.2208
- 1-4 NB = 5.5165 1-4 EEL = 136.7114 VDWAALS = -3.7120
- EELEC = -281.1696 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.277718 -2.129289 -0.182132
- | RE_POSITION Moving by 1.681668 -1.709729 2.998315
- | RE_POSITION Moving by 2.894430 1.908712 0.470511
- | RE_POSITION Moving by 3.228592 -1.441681 -0.463133
- | RE_POSITION Moving by 0.880534 -0.260012 -1.727903
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 229.65 PRESS = 0.0
- Etot = -64.7352 EKtot = 21.9048 EPtot = -86.6400
- BOND = 5.8258 ANGLE = 21.9968 DIHED = 34.8485
- 1-4 NB = 6.0762 1-4 EEL = 146.2728 VDWAALS = 3.3740
- EELEC = -305.0340 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.928774 0.092385 3.808631
- | RE_POSITION Moving by 0.388662 0.684715 1.387439
- | RE_POSITION Moving by 2.376690 -1.382790 -2.228485
- | RE_POSITION Moving by 1.424101 0.202299 -2.167087
- | RE_POSITION Moving by -0.117151 0.197507 -1.115972
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 275.74 PRESS = 0.0
- Etot = -63.6437 EKtot = 26.3018 EPtot = -89.9456
- BOND = 6.7313 ANGLE = 18.6427 DIHED = 30.2682
- 1-4 NB = 5.5903 1-4 EEL = 147.8712 VDWAALS = 2.2352
- EELEC = -301.2844 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.027407 0.533791 0.314536
- | RE_POSITION Moving by 4.076499 -0.222197 1.072331
- | RE_POSITION Moving by 2.497358 0.811723 2.771572
- | RE_POSITION Moving by 1.421952 0.515924 -2.522318
- | RE_POSITION Moving by 1.593868 -1.662262 -1.077333
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 321.84 PRESS = 0.0
- Etot = -56.3428 EKtot = 30.6990 EPtot = -87.0418
- BOND = 5.1346 ANGLE = 19.8816 DIHED = 33.7713
- 1-4 NB = 5.7524 1-4 EEL = 146.2215 VDWAALS = -2.9740
- EELEC = -294.8293 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.656650 -2.444826 -5.042044
- | RE_POSITION Moving by -1.088566 1.493707 -0.902877
- | RE_POSITION Moving by -1.422223 1.992731 0.220620
- | RE_POSITION Moving by -3.494384 -1.672538 -1.590959
- | RE_POSITION Moving by -0.896933 0.005999 -1.791413
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 441.48 PRESS = 0.0
- Etot = -54.8623 EKtot = 42.1104 EPtot = -96.9727
- BOND = 4.7743 ANGLE = 15.4175 DIHED = 29.6927
- 1-4 NB = 6.4361 1-4 EEL = 144.0027 VDWAALS = 6.3084
- EELEC = -303.6042 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.978208 0.768722 0.025269
- | RE_POSITION Moving by 0.490487 -0.319521 0.841090
- | RE_POSITION Moving by -1.568630 -1.836058 1.708316
- | RE_POSITION Moving by -2.122146 -2.484530 -1.593587
- | RE_POSITION Moving by -0.000613 -2.253588 -2.841634
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 378.13 PRESS = 0.0
- Etot = -53.6713 EKtot = 36.0683 EPtot = -89.7396
- BOND = 5.0588 ANGLE = 17.6340 DIHED = 31.8288
- 1-4 NB = 7.7526 1-4 EEL = 144.8631 VDWAALS = 2.7840
- EELEC = -299.6609 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.887911 -0.670781 0.307620
- | RE_POSITION Moving by 2.369563 0.016432 0.886913
- | RE_POSITION Moving by -0.824413 -2.253262 0.066808
- | RE_POSITION Moving by -2.020446 -1.197063 3.000556
- | RE_POSITION Moving by -0.464466 1.345618 2.389627
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 302.08 PRESS = 0.0
- Etot = -57.3447 EKtot = 28.8135 EPtot = -86.1583
- BOND = 7.6342 ANGLE = 19.1918 DIHED = 28.6054
- 1-4 NB = 7.9876 1-4 EEL = 148.7121 VDWAALS = 7.2849
- EELEC = -305.5743 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.706066 3.728139 -0.006846
- | RE_POSITION Moving by -1.640394 -1.094634 2.257406
- | RE_POSITION Moving by 0.306145 0.806112 -0.541914
- | RE_POSITION Moving by 1.760488 0.529292 0.728247
- | RE_POSITION Moving by -0.424343 1.890117 -0.794935
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 334.43 PRESS = 0.0
- Etot = -52.8059 EKtot = 31.8994 EPtot = -84.7054
- BOND = 7.0927 ANGLE = 20.7204 DIHED = 33.3230
- 1-4 NB = 6.0877 1-4 EEL = 145.5251 VDWAALS = -0.3483
- EELEC = -297.1059 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.299455 0.692587 -0.305807
- | RE_POSITION Moving by 0.606045 0.257108 -1.022937
- | RE_POSITION Moving by 0.293748 0.877026 1.370937
- | RE_POSITION Moving by -1.369478 0.331983 -0.030061
- | RE_POSITION Moving by 0.947072 -2.283689 -0.423057
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 339.31 PRESS = 0.0
- Etot = -56.9280 EKtot = 32.3649 EPtot = -89.2930
- BOND = 2.7930 ANGLE = 22.9139 DIHED = 25.3456
- 1-4 NB = 7.8940 1-4 EEL = 151.8834 VDWAALS = 0.8375
- EELEC = -300.9604 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.673414 -3.111505 0.404019
- | RE_POSITION Moving by -1.618403 3.969562 0.642236
- | RE_POSITION Moving by -0.609468 1.177978 -0.226490
- | RE_POSITION Moving by -0.912534 -0.222872 -0.513175
- | RE_POSITION Moving by 1.532341 2.244314 0.977948
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 333.03 PRESS = 0.0
- Etot = -55.9597 EKtot = 31.7660 EPtot = -87.7257
- BOND = 4.9737 ANGLE = 21.1382 DIHED = 29.7318
- 1-4 NB = 6.2167 1-4 EEL = 141.7501 VDWAALS = 4.0952
- EELEC = -295.6314 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.520670 1.652490 0.472883
- | RE_POSITION Moving by 2.372651 3.387416 0.881172
- | RE_POSITION Moving by -0.881443 0.718764 -0.030526
- | RE_POSITION Moving by 1.124302 -0.615044 1.395723
- | RE_POSITION Moving by -0.037628 -2.875515 0.299925
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 290.34 PRESS = 0.0
- Etot = -57.9355 EKtot = 27.6946 EPtot = -85.6301
- BOND = 4.1972 ANGLE = 27.5732 DIHED = 28.4171
- 1-4 NB = 7.4808 1-4 EEL = 148.3594 VDWAALS = -0.5499
- EELEC = -301.1078 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.523384 0.890625 0.952326
- | RE_POSITION Moving by -2.941294 -1.516917 -2.300369
- | RE_POSITION Moving by -1.607640 -1.811100 -0.662784
- | RE_POSITION Moving by -2.448483 -1.099580 -0.333177
- | RE_POSITION Moving by 0.047219 -0.426602 1.642142
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 282.30 PRESS = 0.0
- Etot = -67.8120 EKtot = 26.9277 EPtot = -94.7397
- BOND = 5.3331 ANGLE = 14.2168 DIHED = 28.6661
- 1-4 NB = 6.5644 1-4 EEL = 144.6480 VDWAALS = 0.6437
- EELEC = -294.8118 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.465859 -2.007812 -3.505963
- | RE_POSITION Moving by -0.403550 1.689024 -1.712455
- | RE_POSITION Moving by 0.379692 0.414335 0.345220
- | RE_POSITION Moving by 0.933022 2.148762 1.620960
- | RE_POSITION Moving by 1.477577 -0.531022 1.283217
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 228.80 PRESS = 0.0
- Etot = -65.7789 EKtot = 21.8239 EPtot = -87.6028
- BOND = 7.2411 ANGLE = 18.9192 DIHED = 30.3146
- 1-4 NB = 7.0642 1-4 EEL = 147.9516 VDWAALS = 0.1403
- EELEC = -299.2338 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.112599 -0.603712 -2.244714
- | RE_POSITION Moving by -1.476770 1.068587 -1.190639
- | RE_POSITION Moving by 0.472940 -1.124513 -0.437041
- | RE_POSITION Moving by -2.130486 2.027769 0.050859
- | RE_POSITION Moving by 0.112988 -3.173108 -0.651664
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 221.16 PRESS = 0.0
- Etot = -69.7318 EKtot = 21.0958 EPtot = -90.8276
- BOND = 3.1501 ANGLE = 17.4199 DIHED = 32.9558
- 1-4 NB = 7.0544 1-4 EEL = 144.2883 VDWAALS = 0.9093
- EELEC = -296.6055 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.364617 0.062829 1.617609
- | RE_POSITION Moving by -1.203813 -1.650718 -0.234947
- | RE_POSITION Moving by -0.417131 1.176059 -1.420159
- | RE_POSITION Moving by -0.246885 -0.128840 -0.885744
- | RE_POSITION Moving by 3.295429 -0.350014 0.481332
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 313.28 PRESS = 0.0
- Etot = -48.5639 EKtot = 29.8826 EPtot = -78.4465
- BOND = 4.5937 ANGLE = 32.8181 DIHED = 29.8445
- 1-4 NB = 7.5122 1-4 EEL = 146.5002 VDWAALS = 0.3164
- EELEC = -300.0315 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.853773 0.229904 0.138997
- | RE_POSITION Moving by 1.277970 0.091367 -1.766416
- | RE_POSITION Moving by -0.908101 1.897660 1.001943
- | RE_POSITION Moving by -0.234027 1.855013 -2.295945
- | RE_POSITION Moving by -0.049613 1.869458 -2.364468
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 218.22 PRESS = 0.0
- Etot = -69.2798 EKtot = 20.8147 EPtot = -90.0945
- BOND = 3.4811 ANGLE = 25.5261 DIHED = 28.1030
- 1-4 NB = 8.2861 1-4 EEL = 153.8335 VDWAALS = 0.2735
- EELEC = -309.5978 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.584418 -1.793785 -2.832499
- | RE_POSITION Moving by -0.831052 -1.043221 2.207104
- | RE_POSITION Moving by 0.526563 -2.109757 -1.680461
- | RE_POSITION Moving by -0.925868 2.292834 -0.082834
- | RE_POSITION Moving by -1.398237 0.588276 1.933957
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 327.75 PRESS = 0.0
- Etot = -57.9885 EKtot = 31.2620 EPtot = -89.2506
- BOND = 6.3231 ANGLE = 22.8410 DIHED = 27.5372
- 1-4 NB = 6.4992 1-4 EEL = 149.0136 VDWAALS = 2.6287
- EELEC = -304.0935 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.865924 1.040390 0.068057
- | RE_POSITION Moving by 2.222446 2.961271 0.571302
- | RE_POSITION Moving by -2.566301 1.454171 -0.548511
- | RE_POSITION Moving by -3.729111 0.425158 3.241199
- | RE_POSITION Moving by 1.202139 -2.476422 0.328595
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 306.15 PRESS = 0.0
- Etot = -60.3014 EKtot = 29.2026 EPtot = -89.5040
- BOND = 7.2520 ANGLE = 22.1858 DIHED = 30.0075
- 1-4 NB = 6.7343 1-4 EEL = 149.4146 VDWAALS = 1.0422
- EELEC = -306.1404 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.124973 -1.952257 -0.793215
- | RE_POSITION Moving by 0.522072 1.446490 -2.231705
- | RE_POSITION Moving by -1.215443 -0.435174 -2.739914
- | RE_POSITION Moving by -2.062082 1.136331 -0.106049
- | RE_POSITION Moving by -0.290664 2.596103 4.015583
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 326.85 PRESS = 0.0
- Etot = -50.7353 EKtot = 31.1764 EPtot = -81.9118
- BOND = 7.4816 ANGLE = 21.5632 DIHED = 33.4722
- 1-4 NB = 6.5164 1-4 EEL = 145.1265 VDWAALS = 1.1348
- EELEC = -297.2064 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.036414 0.523946 2.983092
- | RE_POSITION Moving by -0.073098 0.931617 -1.242477
- | RE_POSITION Moving by -1.203000 1.304045 1.390168
- | RE_POSITION Moving by 0.128669 0.311669 -0.222545
- | RE_POSITION Moving by 0.465159 -0.603127 -1.048531
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 242.35 PRESS = 0.0
- Etot = -66.6912 EKtot = 23.1165 EPtot = -89.8077
- BOND = 5.3529 ANGLE = 23.7123 DIHED = 32.9061
- 1-4 NB = 6.1067 1-4 EEL = 146.7666 VDWAALS = 1.8975
- EELEC = -306.5498 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.043463 -0.866446 -1.109641
- | RE_POSITION Moving by -2.238054 -0.875190 -1.063074
- | RE_POSITION Moving by -3.462470 -0.441589 -0.563517
- | RE_POSITION Moving by -1.269376 -0.245965 0.285379
- | RE_POSITION Moving by -2.615541 0.158733 -1.363840
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 258.45 PRESS = 0.0
- Etot = -67.1688 EKtot = 24.6523 EPtot = -91.8211
- BOND = 3.9413 ANGLE = 17.1288 DIHED = 29.8723
- 1-4 NB = 6.5378 1-4 EEL = 145.9863 VDWAALS = 5.4332
- EELEC = -300.7208 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.582107 0.139105 0.401611
- | RE_POSITION Moving by -0.279188 2.934343 -1.408980
- | RE_POSITION Moving by 1.354301 0.797105 -1.471007
- | RE_POSITION Moving by 2.063920 -2.298090 1.715384
- | RE_POSITION Moving by 0.517753 -2.715450 -0.559887
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 219.72 PRESS = 0.0
- Etot = -63.8875 EKtot = 20.9585 EPtot = -84.8460
- BOND = 6.7756 ANGLE = 16.0280 DIHED = 31.0665
- 1-4 NB = 8.8358 1-4 EEL = 151.0094 VDWAALS = -2.6107
- EELEC = -295.9506 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.658908 -0.765985 0.122417
- | RE_POSITION Moving by 1.163349 -1.877595 0.219299
- | RE_POSITION Moving by -0.420528 -0.371747 -0.729539
- | RE_POSITION Moving by -0.548979 0.869383 2.085514
- | RE_POSITION Moving by -2.391664 0.770650 2.344268
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 235.01 PRESS = 0.0
- Etot = -71.1879 EKtot = 22.4161 EPtot = -93.6041
- BOND = 5.1691 ANGLE = 18.2383 DIHED = 31.2711
- 1-4 NB = 5.1968 1-4 EEL = 141.3805 VDWAALS = 2.9089
- EELEC = -297.7688 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.952714 0.216422 0.203996
- | RE_POSITION Moving by 0.442300 -0.569884 -0.050041
- | RE_POSITION Moving by 0.536150 1.250926 1.266987
- | RE_POSITION Moving by -0.157913 -0.665994 -2.003578
- | RE_POSITION Moving by 2.631624 -0.568617 0.026007
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 213.52 PRESS = 0.0
- Etot = -69.0965 EKtot = 20.3665 EPtot = -89.4630
- BOND = 4.3237 ANGLE = 20.4121 DIHED = 33.3290
- 1-4 NB = 5.4168 1-4 EEL = 139.7470 VDWAALS = 1.8685
- EELEC = -294.5600 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.039671 -1.939950 1.246965
- | RE_POSITION Moving by -0.807766 -3.272899 -0.230298
- | RE_POSITION Moving by 1.914341 -2.340197 0.094590
- | RE_POSITION Moving by 0.414610 -0.490503 -1.414389
- | RE_POSITION Moving by 2.305844 0.218365 0.430738
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 230.13 PRESS = 0.0
- Etot = -64.8309 EKtot = 21.9506 EPtot = -86.7815
- BOND = 6.9496 ANGLE = 19.9554 DIHED = 33.3599
- 1-4 NB = 5.9834 1-4 EEL = 145.7678 VDWAALS = 3.5043
- EELEC = -302.3018 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.050879 -0.655595 0.488650
- | RE_POSITION Moving by 1.035122 1.151350 -0.903691
- | RE_POSITION Moving by -0.377829 -1.878684 -0.807875
- | RE_POSITION Moving by -0.707606 0.408396 0.926930
- | RE_POSITION Moving by 2.303087 1.677385 3.818498
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 399.24 PRESS = 0.0
- Etot = -51.4289 EKtot = 38.0816 EPtot = -89.5105
- BOND = 9.1478 ANGLE = 15.1991 DIHED = 31.6121
- 1-4 NB = 5.8352 1-4 EEL = 137.6427 VDWAALS = 8.1769
- EELEC = -297.1243 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.454023 -0.120524 2.647403
- | RE_POSITION Moving by -2.736562 2.106084 0.165601
- | RE_POSITION Moving by -1.796929 2.734045 2.672064
- | RE_POSITION Moving by -2.703613 2.098217 -0.138971
- | RE_POSITION Moving by -1.213169 -0.253098 -2.621446
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 273.49 PRESS = 0.0
- Etot = -64.3810 EKtot = 26.0869 EPtot = -90.4679
- BOND = 6.3494 ANGLE = 18.8461 DIHED = 29.8608
- 1-4 NB = 5.6153 1-4 EEL = 142.9655 VDWAALS = 1.0511
- EELEC = -295.1559 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.169122 0.888957 0.412875
- | RE_POSITION Moving by 2.301334 1.210475 2.267990
- | RE_POSITION Moving by 2.830122 -0.049362 1.565633
- | RE_POSITION Moving by 2.576878 0.438235 -1.170268
- | RE_POSITION Moving by 0.848149 0.854607 -0.178500
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 201.11 PRESS = 0.0
- Etot = -62.3191 EKtot = 19.1825 EPtot = -81.5017
- BOND = 8.9955 ANGLE = 18.4148 DIHED = 31.7210
- 1-4 NB = 6.9549 1-4 EEL = 142.5185 VDWAALS = 0.4484
- EELEC = -290.5547 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.388549 -1.702281 1.123555
- | RE_POSITION Moving by -0.452747 -2.067863 -0.645372
- | RE_POSITION Moving by 0.679081 -0.938068 0.980062
- | RE_POSITION Moving by -0.662063 -2.428567 0.134129
- | RE_POSITION Moving by -2.039045 -1.383738 1.805241
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 270.28 PRESS = 0.0
- Etot = -62.7128 EKtot = 25.7812 EPtot = -88.4939
- BOND = 7.8741 ANGLE = 14.3748 DIHED = 30.4372
- 1-4 NB = 6.9003 1-4 EEL = 142.6433 VDWAALS = 1.6241
- EELEC = -292.3477 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.397895 -0.587639 -0.207502
- | RE_POSITION Moving by -0.975929 1.132107 0.277584
- | RE_POSITION Moving by -1.463794 -1.178896 -0.098001
- | RE_POSITION Moving by -0.032568 1.384878 -0.172311
- | RE_POSITION Moving by -0.796860 -2.327439 -0.649626
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 344.63 PRESS = 0.0
- Etot = -47.5078 EKtot = 32.8723 EPtot = -80.3801
- BOND = 8.8686 ANGLE = 21.5183 DIHED = 31.2712
- 1-4 NB = 8.2562 1-4 EEL = 147.5132 VDWAALS = -0.0497
- EELEC = -297.7579 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.305649 -0.819859 3.019474
- | RE_POSITION Moving by 1.814368 -0.972886 0.648495
- | RE_POSITION Moving by -0.460136 0.688297 1.588265
- | RE_POSITION Moving by 1.429239 -1.575171 -0.821935
- | RE_POSITION Moving by 0.984582 -6.584861 -0.119467
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 347.91 PRESS = 0.0
- Etot = -50.5588 EKtot = 33.1856 EPtot = -83.7444
- BOND = 7.2536 ANGLE = 20.9890 DIHED = 26.4822
- 1-4 NB = 9.2252 1-4 EEL = 138.6466 VDWAALS = 0.3717
- EELEC = -286.7126 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.872604 -2.108830 0.252386
- | RE_POSITION Moving by -0.590400 0.127416 0.422077
- | RE_POSITION Moving by -1.968209 2.341510 0.988498
- | RE_POSITION Moving by 0.451305 -0.982715 -1.432370
- | RE_POSITION Moving by -1.909957 1.259106 0.331437
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 262.63 PRESS = 0.0
- Etot = -59.9627 EKtot = 25.0508 EPtot = -85.0135
- BOND = 7.5909 ANGLE = 21.9617 DIHED = 31.6995
- 1-4 NB = 5.3215 1-4 EEL = 143.2573 VDWAALS = 0.7538
- EELEC = -295.5982 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.280472 0.440164 -1.521818
- | RE_POSITION Moving by 0.348651 0.199706 0.491244
- | RE_POSITION Moving by 0.790340 -0.661728 -0.602665
- | RE_POSITION Moving by 1.723452 1.136208 -1.698156
- | RE_POSITION Moving by -0.145955 -2.228971 -1.531684
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 395.95 PRESS = 0.0
- Etot = -56.1684 EKtot = 37.7676 EPtot = -93.9360
- BOND = 8.2845 ANGLE = 15.1128 DIHED = 26.6893
- 1-4 NB = 6.0114 1-4 EEL = 140.7084 VDWAALS = 2.4987
- EELEC = -293.2411 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -5.087855 -2.567936 -0.480853
- | RE_POSITION Moving by -3.374473 0.477614 -1.845096
- | RE_POSITION Moving by 3.666589 1.226475 -0.819153
- | RE_POSITION Moving by 1.154999 -0.571938 -1.251254
- | RE_POSITION Moving by -0.540550 -1.621515 0.513653
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 201.63 PRESS = 0.0
- Etot = -70.0931 EKtot = 19.2326 EPtot = -89.3257
- BOND = 5.7670 ANGLE = 17.3730 DIHED = 31.4922
- 1-4 NB = 7.5073 1-4 EEL = 143.8331 VDWAALS = 0.2322
- EELEC = -295.5304 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.893018 0.612137 -0.566728
- | RE_POSITION Moving by 2.786002 0.771775 2.859069
- | RE_POSITION Moving by -0.124267 0.067931 0.841039
- | RE_POSITION Moving by -1.518826 -0.035434 -0.357791
- | RE_POSITION Moving by 1.064631 0.331282 -0.911641
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 327.08 PRESS = 0.0
- Etot = -55.5662 EKtot = 31.1990 EPtot = -86.7652
- BOND = 7.7223 ANGLE = 22.2046 DIHED = 28.4877
- 1-4 NB = 7.4042 1-4 EEL = 143.7484 VDWAALS = -1.4367
- EELEC = -294.8958 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.622960 -2.335449 0.486424
- | RE_POSITION Moving by 0.827926 0.786508 -2.023696
- | RE_POSITION Moving by 2.166629 -0.311488 2.094042
- | RE_POSITION Moving by -2.055459 1.291204 -2.760794
- | RE_POSITION Moving by -0.529621 -0.153619 -3.574701
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 258.24 PRESS = 0.0
- Etot = -66.1882 EKtot = 24.6328 EPtot = -90.8209
- BOND = 4.5760 ANGLE = 20.6049 DIHED = 29.7056
- 1-4 NB = 5.8053 1-4 EEL = 148.3371 VDWAALS = 0.1928
- EELEC = -300.0426 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.886515 0.501269 -2.424926
- | RE_POSITION Moving by 0.465720 0.493781 1.097046
- | RE_POSITION Moving by -2.581141 -0.713890 -0.058310
- | RE_POSITION Moving by -0.243414 0.464507 -1.739236
- | RE_POSITION Moving by 2.666730 0.489925 -0.504829
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 369.37 PRESS = 0.0
- Etot = -54.2010 EKtot = 35.2327 EPtot = -89.4338
- BOND = 5.5237 ANGLE = 18.3275 DIHED = 34.1536
- 1-4 NB = 7.9578 1-4 EEL = 151.9707 VDWAALS = -2.9647
- EELEC = -304.4024 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.799146 -1.737698 2.237225
- | RE_POSITION Moving by 1.167754 -1.320215 -0.015326
- | RE_POSITION Moving by 3.948896 0.655558 1.983849
- | RE_POSITION Moving by 1.131548 -1.352986 -0.344102
- | RE_POSITION Moving by 2.441559 -1.502301 -1.085255
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 269.15 PRESS = 0.0
- Etot = -71.1578 EKtot = 25.6725 EPtot = -96.8302
- BOND = 5.9010 ANGLE = 15.1550 DIHED = 28.2566
- 1-4 NB = 6.4099 1-4 EEL = 143.1315 VDWAALS = -1.3297
- EELEC = -294.3546 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.226007 -0.845098 1.047774
- | RE_POSITION Moving by -3.552317 -0.180030 0.887661
- | RE_POSITION Moving by -1.984122 2.184146 -0.264080
- | RE_POSITION Moving by -2.260457 1.852442 -3.023451
- | RE_POSITION Moving by -0.328727 -1.463024 0.063715
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 302.23 PRESS = 0.0
- Etot = -55.7826 EKtot = 28.8284 EPtot = -84.6110
- BOND = 4.5382 ANGLE = 15.9907 DIHED = 30.1574
- 1-4 NB = 12.0907 1-4 EEL = 153.0814 VDWAALS = 3.5136
- EELEC = -303.9830 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.437468 -0.354117 -0.185804
- | RE_POSITION Moving by -1.844929 -3.069635 1.321123
- | RE_POSITION Moving by 0.393132 -2.298796 1.267859
- | RE_POSITION Moving by -0.647780 -2.156844 0.120069
- | RE_POSITION Moving by -0.088813 1.952766 -0.845922
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 334.04 PRESS = 0.0
- Etot = -53.5014 EKtot = 31.8625 EPtot = -85.3639
- BOND = 5.9879 ANGLE = 20.3577 DIHED = 32.2231
- 1-4 NB = 8.8601 1-4 EEL = 143.0496 VDWAALS = 6.1471
- EELEC = -301.9894 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.045288 1.104938 -0.542838
- | RE_POSITION Moving by 1.043977 -0.060571 -0.704001
- | RE_POSITION Moving by 0.929600 -0.532095 -0.020999
- | RE_POSITION Moving by 2.151724 -0.184707 1.671202
- | RE_POSITION Moving by 1.066470 1.193746 -1.271589
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 249.25 PRESS = 0.0
- Etot = -65.2902 EKtot = 23.7744 EPtot = -89.0646
- BOND = 6.0380 ANGLE = 17.3807 DIHED = 28.6959
- 1-4 NB = 8.3309 1-4 EEL = 146.2159 VDWAALS = 0.6407
- EELEC = -296.3666 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.247948 2.934861 1.813119
- | RE_POSITION Moving by -3.031862 1.021206 -0.137456
- | RE_POSITION Moving by 0.873071 -5.325635 1.366240
- | RE_POSITION Moving by -1.938254 -4.417183 0.630228
- | RE_POSITION Moving by -1.894055 -1.576335 -1.021474
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 276.36 PRESS = 0.0
- Etot = -64.7497 EKtot = 26.3608 EPtot = -91.1105
- BOND = 3.6499 ANGLE = 15.9752 DIHED = 28.8453
- 1-4 NB = 6.4878 1-4 EEL = 147.2278 VDWAALS = -1.6243
- EELEC = -291.6722 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.551903 -0.206404 0.709946
- | RE_POSITION Moving by -0.136743 -1.529429 -1.750111
- | RE_POSITION Moving by 0.121874 0.954547 -2.680340
- | RE_POSITION Moving by 1.812592 -1.249811 -0.966224
- | RE_POSITION Moving by 2.033767 0.215594 -1.543722
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 284.03 PRESS = 0.0
- Etot = -60.4519 EKtot = 27.0923 EPtot = -87.5442
- BOND = 7.1835 ANGLE = 21.9889 DIHED = 33.4038
- 1-4 NB = 5.9140 1-4 EEL = 146.4531 VDWAALS = 1.5824
- EELEC = -304.0699 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.150514 0.434036 -0.991662
- | RE_POSITION Moving by 2.516931 -2.831722 2.411224
- | RE_POSITION Moving by 2.041961 -0.605680 0.692581
- | RE_POSITION Moving by -0.150650 -2.391396 2.518281
- | RE_POSITION Moving by -0.604146 0.467765 2.582179
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 300.64 PRESS = 0.0
- Etot = -67.0755 EKtot = 28.6768 EPtot = -95.7523
- BOND = 4.8296 ANGLE = 15.3251 DIHED = 28.6220
- 1-4 NB = 5.8885 1-4 EEL = 147.5184 VDWAALS = 2.8861
- EELEC = -300.8220 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.246080 1.366580 1.730832
- | RE_POSITION Moving by -0.275491 0.499890 2.418329
- | RE_POSITION Moving by -0.363942 -1.152491 0.226973
- | RE_POSITION Moving by 1.330321 1.915166 1.918332
- | RE_POSITION Moving by 2.839733 -0.111487 1.482924
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 274.44 PRESS = 0.0
- Etot = -59.0338 EKtot = 26.1776 EPtot = -85.2114
- BOND = 8.5606 ANGLE = 22.7517 DIHED = 29.9817
- 1-4 NB = 5.6813 1-4 EEL = 136.3553 VDWAALS = 1.9915
- EELEC = -290.5335 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.539192 -3.132817 -0.285546
- | RE_POSITION Moving by 0.295566 -3.372668 1.588418
- | RE_POSITION Moving by 1.027512 0.010361 -2.451556
- | RE_POSITION Moving by 1.762562 1.815758 -1.642805
- | RE_POSITION Moving by 1.987873 -3.855848 -1.204935
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 270.25 PRESS = 0.0
- Etot = -57.9945 EKtot = 25.7782 EPtot = -83.7727
- BOND = 5.4572 ANGLE = 21.6208 DIHED = 29.8776
- 1-4 NB = 8.7702 1-4 EEL = 148.2600 VDWAALS = -2.5964
- EELEC = -295.1622 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.308715 -0.418954 0.809430
- | RE_POSITION Moving by -0.902746 -1.257297 2.171711
- | RE_POSITION Moving by -0.888037 1.538929 2.652477
- | RE_POSITION Moving by 2.870337 0.236495 3.748294
- | RE_POSITION Moving by 1.636635 0.793290 0.742316
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 282.02 PRESS = 0.0
- Etot = -62.6945 EKtot = 26.9002 EPtot = -89.5947
- BOND = 7.0408 ANGLE = 20.5709 DIHED = 29.2340
- 1-4 NB = 5.7391 1-4 EEL = 145.1194 VDWAALS = 2.1997
- EELEC = -299.4987 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.120483 -1.484029 1.140942
- | RE_POSITION Moving by 1.262460 0.755439 -1.709708
- | RE_POSITION Moving by -0.566292 0.420304 1.187144
- | RE_POSITION Moving by -0.887316 1.652891 -0.470846
- | RE_POSITION Moving by 1.227339 -0.157091 0.493638
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 285.54 PRESS = 0.0
- Etot = -63.5755 EKtot = 27.2360 EPtot = -90.8115
- BOND = 4.2893 ANGLE = 15.3892 DIHED = 27.2037
- 1-4 NB = 8.8662 1-4 EEL = 147.5329 VDWAALS = 1.2570
- EELEC = -295.3499 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.748626 1.329524 0.999457
- | RE_POSITION Moving by -1.588486 -2.434966 -3.029891
- | RE_POSITION Moving by -1.799742 -1.035394 1.098273
- | RE_POSITION Moving by 2.362847 0.201367 -0.337603
- | RE_POSITION Moving by -1.029675 -1.068398 2.908656
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 320.99 PRESS = 0.0
- Etot = -59.4440 EKtot = 30.6174 EPtot = -90.0613
- BOND = 4.2267 ANGLE = 22.9241 DIHED = 27.6081
- 1-4 NB = 5.5802 1-4 EEL = 152.0683 VDWAALS = -0.7155
- EELEC = -301.7533 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.458429 0.720300 -0.738294
- | RE_POSITION Moving by 0.234978 -1.389932 -0.766642
- | RE_POSITION Moving by -0.163143 -2.291123 1.219007
- | RE_POSITION Moving by -0.083883 -0.893198 -0.260161
- | RE_POSITION Moving by -0.975246 -0.631975 -0.035545
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 317.55 PRESS = 0.0
- Etot = -58.7711 EKtot = 30.2899 EPtot = -89.0610
- BOND = 4.2416 ANGLE = 21.3071 DIHED = 28.2615
- 1-4 NB = 8.4674 1-4 EEL = 151.7507 VDWAALS = 5.2185
- EELEC = -308.3077 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.367100 -2.692169 2.445227
- | RE_POSITION Moving by 1.036607 1.597850 0.276060
- | RE_POSITION Moving by -0.784713 -1.095506 -0.211604
- | RE_POSITION Moving by -1.025726 0.245751 3.267724
- | RE_POSITION Moving by 0.639953 -0.651485 2.309379
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 310.59 PRESS = 0.0
- Etot = -57.0991 EKtot = 29.6258 EPtot = -86.7249
- BOND = 6.4590 ANGLE = 22.9874 DIHED = 31.0722
- 1-4 NB = 5.9572 1-4 EEL = 143.9951 VDWAALS = -1.1857
- EELEC = -296.0101 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.330277 -0.227941 -0.207513
- | RE_POSITION Moving by -1.873256 -0.320772 -1.118837
- | RE_POSITION Moving by 0.582866 -1.291884 1.011299
- | RE_POSITION Moving by 1.049752 -0.926283 2.066424
- | RE_POSITION Moving by 2.326999 2.302547 -0.477707
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 316.32 PRESS = 0.0
- Etot = -60.6650 EKtot = 30.1724 EPtot = -90.8374
- BOND = 6.7384 ANGLE = 21.2624 DIHED = 32.1422
- 1-4 NB = 4.0712 1-4 EEL = 139.9339 VDWAALS = 2.0062
- EELEC = -296.9916 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.284760 -0.582325 0.952446
- | RE_POSITION Moving by -0.466965 -0.679754 -1.157076
- | RE_POSITION Moving by -2.833917 -0.947022 1.800538
- | RE_POSITION Moving by -2.460759 0.016342 0.867367
- | RE_POSITION Moving by 1.088908 0.230864 -0.757088
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 353.03 PRESS = 0.0
- Etot = -61.2607 EKtot = 33.6736 EPtot = -94.9343
- BOND = 4.2384 ANGLE = 15.5799 DIHED = 29.7558
- 1-4 NB = 6.3408 1-4 EEL = 145.9672 VDWAALS = 4.2725
- EELEC = -301.0888 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.193945 1.140312 0.683324
- | RE_POSITION Moving by -1.537404 -1.162231 -1.542737
- | RE_POSITION Moving by -2.222020 0.426445 2.272508
- | RE_POSITION Moving by 0.645276 -1.541477 -1.356108
- | RE_POSITION Moving by 2.057114 0.351139 -2.883596
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 257.57 PRESS = 0.0
- Etot = -58.6102 EKtot = 24.5688 EPtot = -83.1790
- BOND = 10.0645 ANGLE = 21.7125 DIHED = 31.6183
- 1-4 NB = 6.3794 1-4 EEL = 139.9401 VDWAALS = 0.9346
- EELEC = -293.8285 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.410975 2.100850 -0.547136
- | RE_POSITION Moving by -0.827285 0.867936 0.748335
- | RE_POSITION Moving by -1.403032 2.230091 1.579115
- | RE_POSITION Moving by -0.961536 0.308705 -2.619821
- | RE_POSITION Moving by 2.097948 0.086447 0.861653
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 299.49 PRESS = 0.0
- Etot = -52.7694 EKtot = 28.5672 EPtot = -81.3366
- BOND = 6.4576 ANGLE = 23.7208 DIHED = 29.1723
- 1-4 NB = 6.4208 1-4 EEL = 145.9241 VDWAALS = -1.1245
- EELEC = -291.9077 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.476689 1.417967 -0.472982
- | RE_POSITION Moving by -0.250891 0.652166 -1.960066
- | RE_POSITION Moving by -1.121574 -0.141840 -1.381903
- | RE_POSITION Moving by -0.055098 -0.841909 -0.692089
- | RE_POSITION Moving by -1.019734 -2.082592 1.044888
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 340.60 PRESS = 0.0
- Etot = -52.1443 EKtot = 32.4883 EPtot = -84.6326
- BOND = 10.0716 ANGLE = 20.5024 DIHED = 28.8517
- 1-4 NB = 8.3485 1-4 EEL = 148.7571 VDWAALS = -2.7207
- EELEC = -298.4433 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.890436 0.308945 0.337754
- | RE_POSITION Moving by 0.870684 3.358124 -0.078209
- | RE_POSITION Moving by -1.287324 2.083763 -1.438321
- | RE_POSITION Moving by -3.575624 1.658539 1.139611
- | RE_POSITION Moving by -2.111923 0.422888 1.457010
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 314.50 PRESS = 0.0
- Etot = -51.7298 EKtot = 29.9987 EPtot = -81.7285
- BOND = 7.0273 ANGLE = 27.2289 DIHED = 31.3926
- 1-4 NB = 5.1164 1-4 EEL = 142.5680 VDWAALS = 1.2456
- EELEC = -296.3073 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.648223 1.509470 -1.053520
- | RE_POSITION Moving by 0.372487 -0.633530 -1.584025
- | RE_POSITION Moving by 0.405187 -1.478583 -0.625309
- | RE_POSITION Moving by -1.549350 0.709276 -0.285488
- | RE_POSITION Moving by -1.346744 3.834292 -1.126456
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 415.91 PRESS = 0.0
- Etot = -48.6867 EKtot = 39.6712 EPtot = -88.3579
- BOND = 4.0848 ANGLE = 23.1967 DIHED = 26.9057
- 1-4 NB = 7.4137 1-4 EEL = 150.4886 VDWAALS = -0.0738
- EELEC = -300.3736 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.283246 -0.064900 0.182206
- | RE_POSITION Moving by 0.350988 2.992139 -2.544671
- | RE_POSITION Moving by -1.243858 -0.902164 -1.506075
- | RE_POSITION Moving by -2.077476 -2.663427 0.607566
- | RE_POSITION Moving by -1.697766 -0.214815 -1.516063
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 346.14 PRESS = 0.0
- Etot = -55.3034 EKtot = 33.0170 EPtot = -88.3204
- BOND = 7.1558 ANGLE = 22.1463 DIHED = 28.6940
- 1-4 NB = 5.2184 1-4 EEL = 141.2854 VDWAALS = 3.2189
- EELEC = -296.0391 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.347839 3.505651 1.002009
- | RE_POSITION Moving by -1.239608 1.341254 0.045288
- | RE_POSITION Moving by -2.265041 -0.486694 0.020719
- | RE_POSITION Moving by -3.267726 2.598192 0.930663
- | RE_POSITION Moving by -2.765331 -0.881502 1.558729
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 406.06 PRESS = 0.0
- Etot = -46.8833 EKtot = 38.7316 EPtot = -85.6150
- BOND = 5.7377 ANGLE = 20.2012 DIHED = 34.7500
- 1-4 NB = 7.4673 1-4 EEL = 144.9665 VDWAALS = -0.8627
- EELEC = -297.8750 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.642115 -0.789175 0.018758
- | RE_POSITION Moving by 1.530514 -0.418685 -0.577507
- | RE_POSITION Moving by 1.058827 -1.375911 -4.214931
- | RE_POSITION Moving by 2.758431 -0.253713 -0.172423
- | RE_POSITION Moving by 0.066741 0.108294 -1.145759
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 272.77 PRESS = 0.0
- Etot = -53.3738 EKtot = 26.0187 EPtot = -79.3925
- BOND = 6.5474 ANGLE = 24.8846 DIHED = 31.8463
- 1-4 NB = 6.4472 1-4 EEL = 138.5781 VDWAALS = 11.6318
- EELEC = -299.3281 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.533235 1.607935 -0.564778
- | RE_POSITION Moving by -0.138768 0.717340 0.746595
- | RE_POSITION Moving by 0.905936 -0.503469 1.338390
- | RE_POSITION Moving by -0.011142 2.174628 2.840188
- | RE_POSITION Moving by 2.691704 0.268742 -0.111498
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 270.54 PRESS = 0.0
- Etot = -54.2191 EKtot = 25.8057 EPtot = -80.0247
- BOND = 9.8024 ANGLE = 26.1525 DIHED = 29.0396
- 1-4 NB = 7.3549 1-4 EEL = 154.0915 VDWAALS = -0.1715
- EELEC = -306.2941 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.177156 0.083074 0.977015
- | RE_POSITION Moving by -1.938323 2.355040 1.211637
- | RE_POSITION Moving by 2.283492 -1.055586 -0.379331
- | RE_POSITION Moving by 1.636772 -1.884280 -0.016898
- | RE_POSITION Moving by 2.604652 1.593116 1.964413
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 327.95 PRESS = 0.0
- Etot = -54.8170 EKtot = 31.2813 EPtot = -86.0983
- BOND = 7.1494 ANGLE = 17.6776 DIHED = 30.2451
- 1-4 NB = 5.7827 1-4 EEL = 149.0033 VDWAALS = 0.0576
- EELEC = -296.0140 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.305922 0.507804 3.278468
- | RE_POSITION Moving by -0.286373 -0.450808 1.677315
- | RE_POSITION Moving by 0.526197 0.247489 -0.808052
- | RE_POSITION Moving by 2.220026 -1.243585 -0.625320
- | RE_POSITION Moving by 3.357713 1.124006 -0.489455
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 306.04 PRESS = 0.0
- Etot = -62.3488 EKtot = 29.1914 EPtot = -91.5402
- BOND = 4.0342 ANGLE = 19.3904 DIHED = 26.7853
- 1-4 NB = 7.3287 1-4 EEL = 154.7883 VDWAALS = 2.7144
- EELEC = -306.5814 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.539355 -2.218864 -0.721606
- | RE_POSITION Moving by -4.350532 0.159028 2.148253
- | RE_POSITION Moving by 1.910581 0.188778 -0.718818
- | RE_POSITION Moving by 1.357084 3.162523 2.317127
- | RE_POSITION Moving by 0.330050 4.187073 2.725188
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 293.74 PRESS = 0.0
- Etot = -59.7439 EKtot = 28.0184 EPtot = -87.7623
- BOND = 2.3695 ANGLE = 22.5520 DIHED = 27.2602
- 1-4 NB = 9.8596 1-4 EEL = 147.0524 VDWAALS = 0.5643
- EELEC = -297.4204 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.552631 -0.214014 1.293216
- | RE_POSITION Moving by -0.494592 -0.438093 0.423867
- | RE_POSITION Moving by 1.054628 2.577575 0.648040
- | RE_POSITION Moving by 0.244123 1.315032 1.351278
- | RE_POSITION Moving by 0.960800 -0.625677 1.367363
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 332.31 PRESS = 0.0
- Etot = -54.6086 EKtot = 31.6976 EPtot = -86.3062
- BOND = 5.3781 ANGLE = 23.2733 DIHED = 28.0039
- 1-4 NB = 7.3523 1-4 EEL = 143.3007 VDWAALS = 0.8183
- EELEC = -294.4328 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.253381 0.703871 0.453764
- | RE_POSITION Moving by -1.092697 -0.379233 -1.638830
- | RE_POSITION Moving by 1.476856 -0.551780 -0.148985
- | RE_POSITION Moving by -0.713948 -1.519017 1.326259
- | RE_POSITION Moving by 1.157237 -0.654885 -0.288771
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 356.07 PRESS = 0.0
- Etot = -49.7212 EKtot = 33.9637 EPtot = -83.6849
- BOND = 8.2757 ANGLE = 26.0126 DIHED = 27.9406
- 1-4 NB = 6.5234 1-4 EEL = 153.1183 VDWAALS = -0.9620
- EELEC = -304.5936 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.286453 -1.461499 -0.573898
- | RE_POSITION Moving by -1.270161 -1.753085 1.945909
- | RE_POSITION Moving by -0.739487 1.022962 2.853412
- | RE_POSITION Moving by -0.316277 0.471461 1.022011
- | RE_POSITION Moving by 0.421189 2.266930 0.370969
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 313.50 PRESS = 0.0
- Etot = -53.1429 EKtot = 29.9034 EPtot = -83.0463
- BOND = 6.9399 ANGLE = 23.2937 DIHED = 32.6206
- 1-4 NB = 7.3175 1-4 EEL = 150.2007 VDWAALS = 10.7268
- EELEC = -314.1455 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.432418 -4.018539 0.775923
- | RE_POSITION Moving by -0.788415 -2.341391 -0.073707
- | RE_POSITION Moving by -1.415970 -2.067646 -0.470100
- | RE_POSITION Moving by 1.590551 -1.337411 0.769812
- | RE_POSITION Moving by 1.416866 -1.830943 -2.293224
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 355.17 PRESS = 0.0
- Etot = -50.5142 EKtot = 33.8784 EPtot = -84.3926
- BOND = 6.3653 ANGLE = 22.9298 DIHED = 27.6943
- 1-4 NB = 9.5120 1-4 EEL = 155.4900 VDWAALS = 3.4512
- EELEC = -309.8351 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.502272 -1.109377 -1.115943
- | RE_POSITION Moving by 1.578325 -0.539269 -2.145324
- | RE_POSITION Moving by -0.466216 -1.085188 2.706793
- | RE_POSITION Moving by 0.671381 -0.151831 1.495282
- | RE_POSITION Moving by 0.064535 -1.823891 0.329536
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 303.72 PRESS = 0.0
- Etot = -55.8998 EKtot = 28.9702 EPtot = -84.8700
- BOND = 5.4237 ANGLE = 22.2310 DIHED = 30.9124
- 1-4 NB = 5.9483 1-4 EEL = 144.7879 VDWAALS = 3.7212
- EELEC = -297.8945 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.311665 -1.169296 2.899710
- | RE_POSITION Moving by 1.024646 -0.341340 -2.222316
- | RE_POSITION Moving by 1.493568 -1.322960 0.613978
- | RE_POSITION Moving by 1.305905 -1.081496 0.187256
- | RE_POSITION Moving by -2.499332 -1.124831 -0.630865
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 255.05 PRESS = 0.0
- Etot = -62.8469 EKtot = 24.3280 EPtot = -87.1749
- BOND = 5.3224 ANGLE = 22.6397 DIHED = 29.4935
- 1-4 NB = 7.5808 1-4 EEL = 143.2482 VDWAALS = 2.9689
- EELEC = -298.4285 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.028197 0.851605 0.418950
- | RE_POSITION Moving by -1.495012 0.537720 -0.532005
- | RE_POSITION Moving by -1.486395 -0.279182 1.797177
- | RE_POSITION Moving by -1.635173 1.825141 0.765398
- | RE_POSITION Moving by -0.394608 1.424576 -2.010412
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 353.63 PRESS = 0.0
- Etot = -49.6077 EKtot = 33.7307 EPtot = -83.3384
- BOND = 4.9814 ANGLE = 25.8495 DIHED = 31.1794
- 1-4 NB = 7.4150 1-4 EEL = 142.0581 VDWAALS = 2.4436
- EELEC = -297.2653 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.380479 -1.057253 -0.590789
- | RE_POSITION Moving by 0.241167 -0.901332 1.510693
- | RE_POSITION Moving by -3.508321 -1.267554 -1.466142
- | RE_POSITION Moving by -1.879640 -0.315492 -0.614701
- | RE_POSITION Moving by -0.957181 -1.533322 4.148280
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 342.63 PRESS = 0.0
- Etot = -58.8577 EKtot = 32.6820 EPtot = -91.5397
- BOND = 4.7065 ANGLE = 23.4515 DIHED = 32.6840
- 1-4 NB = 6.7447 1-4 EEL = 152.3283 VDWAALS = -1.7269
- EELEC = -309.7278 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.973134 -0.203520 -0.132223
- | RE_POSITION Moving by -0.204589 1.445634 0.411784
- | RE_POSITION Moving by 0.431571 -0.804605 1.892318
- | RE_POSITION Moving by -0.163496 0.040744 1.515223
- | RE_POSITION Moving by 2.120438 -0.862013 -1.025009
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 261.61 PRESS = 0.0
- Etot = -67.6038 EKtot = 24.9539 EPtot = -92.5577
- BOND = 7.4608 ANGLE = 18.2757 DIHED = 27.8655
- 1-4 NB = 6.3040 1-4 EEL = 151.0355 VDWAALS = -0.8680
- EELEC = -302.6313 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.139014 -0.573395 0.302780
- | RE_POSITION Moving by -1.087975 -3.068569 0.085462
- | RE_POSITION Moving by 0.807568 -2.043866 -0.814971
- | RE_POSITION Moving by 0.419814 -0.649563 -1.003092
- | RE_POSITION Moving by -1.108623 1.892882 0.438630
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 327.06 PRESS = 0.0
- Etot = -58.7005 EKtot = 31.1965 EPtot = -89.8969
- BOND = 4.8996 ANGLE = 17.9815 DIHED = 28.2590
- 1-4 NB = 7.4504 1-4 EEL = 144.8437 VDWAALS = -2.5970
- EELEC = -290.7342 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.079107 0.005593 0.902171
- | RE_POSITION Moving by -0.080297 -0.607417 -0.420681
- | RE_POSITION Moving by 0.388248 1.002032 -0.379001
- | RE_POSITION Moving by -1.074735 0.790854 -1.014863
- | RE_POSITION Moving by -1.578183 1.246841 0.486266
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 288.41 PRESS = 0.0
- Etot = -64.9471 EKtot = 27.5104 EPtot = -92.4575
- BOND = 3.6715 ANGLE = 19.4851 DIHED = 28.8193
- 1-4 NB = 7.0612 1-4 EEL = 145.3813 VDWAALS = 5.7488
- EELEC = -302.6248 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.663316 0.468812 -0.639018
- | RE_POSITION Moving by -0.656351 0.857442 -0.946470
- | RE_POSITION Moving by -3.180551 1.984119 -0.135463
- | RE_POSITION Moving by -0.039413 -0.064612 -1.280443
- | RE_POSITION Moving by 0.457752 -3.534919 0.012201
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 302.54 PRESS = 0.0
- Etot = -55.5273 EKtot = 28.8576 EPtot = -84.3850
- BOND = 2.9242 ANGLE = 27.0337 DIHED = 29.1335
- 1-4 NB = 6.9294 1-4 EEL = 155.1188 VDWAALS = -0.9806
- EELEC = -304.5439 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.111463 -1.406018 -0.611167
- | RE_POSITION Moving by 0.039207 -1.002902 1.603182
- | RE_POSITION Moving by -1.220787 -0.212167 -1.180823
- | RE_POSITION Moving by 1.112280 0.216568 -2.608907
- | RE_POSITION Moving by -0.028294 0.531919 -1.660933
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 339.38 PRESS = 0.0
- Etot = -57.4526 EKtot = 32.3720 EPtot = -89.8246
- BOND = 5.0191 ANGLE = 18.9285 DIHED = 30.4025
- 1-4 NB = 7.2868 1-4 EEL = 141.2293 VDWAALS = 2.4921
- EELEC = -295.1830 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.432556 1.897771 -0.663549
- | RE_POSITION Moving by -0.270837 0.690730 0.860628
- | RE_POSITION Moving by 2.982235 2.649740 0.181364
- | RE_POSITION Moving by 2.087999 0.060964 -1.839662
- | RE_POSITION Moving by 2.107743 -1.460254 -0.915588
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 315.86 PRESS = 0.0
- Etot = -57.2005 EKtot = 30.1285 EPtot = -87.3290
- BOND = 5.9914 ANGLE = 21.8591 DIHED = 32.4689
- 1-4 NB = 6.0272 1-4 EEL = 150.1356 VDWAALS = -1.3472
- EELEC = -302.4641 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.911093 0.990468 -0.608420
- | RE_POSITION Moving by -0.003105 2.025773 -0.086537
- | RE_POSITION Moving by -1.429187 1.648334 1.453486
- | RE_POSITION Moving by -1.594952 3.943639 -1.438507
- | RE_POSITION Moving by -1.246562 1.126797 -4.924032
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 246.93 PRESS = 0.0
- Etot = -62.3435 EKtot = 23.5534 EPtot = -85.8968
- BOND = 4.5225 ANGLE = 21.9840 DIHED = 30.9554
- 1-4 NB = 6.4878 1-4 EEL = 147.3468 VDWAALS = 2.1854
- EELEC = -299.3787 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.575312 -0.059922 -1.199620
- | RE_POSITION Moving by 0.971263 1.502929 -3.481336
- | RE_POSITION Moving by 0.141004 1.207868 0.112877
- | RE_POSITION Moving by -2.578471 3.254185 0.473132
- | RE_POSITION Moving by -3.539169 2.246288 -1.633678
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 293.27 PRESS = 0.0
- Etot = -55.1654 EKtot = 27.9732 EPtot = -83.1386
- BOND = 6.2833 ANGLE = 15.9069 DIHED = 33.7236
- 1-4 NB = 10.5491 1-4 EEL = 144.3637 VDWAALS = 4.6813
- EELEC = -298.6465 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.381164 0.716605 2.810007
- | RE_POSITION Moving by 0.858632 0.569963 0.998195
- | RE_POSITION Moving by -0.433478 0.184278 -0.326904
- | RE_POSITION Moving by -0.031129 -0.162908 1.839222
- | RE_POSITION Moving by 0.264764 1.376574 -1.305568
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 376.50 PRESS = 0.0
- Etot = -52.7042 EKtot = 35.9123 EPtot = -88.6164
- BOND = 7.5286 ANGLE = 20.1830 DIHED = 29.0869
- 1-4 NB = 7.1070 1-4 EEL = 144.3113 VDWAALS = 7.9731
- EELEC = -304.8064 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.694140 1.874423 -1.640313
- | RE_POSITION Moving by -0.647892 -0.172934 -1.323127
- | RE_POSITION Moving by -2.715654 -0.157767 0.805520
- | RE_POSITION Moving by 0.227170 2.058517 0.883629
- | RE_POSITION Moving by -0.160137 2.880619 0.314382
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 290.22 PRESS = 0.0
- Etot = -56.7658 EKtot = 27.6825 EPtot = -84.4483
- BOND = 5.6223 ANGLE = 22.4658 DIHED = 33.5416
- 1-4 NB = 6.9934 1-4 EEL = 144.7956 VDWAALS = 1.0931
- EELEC = -298.9601 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.476870 2.142963 0.299516
- | RE_POSITION Moving by 1.391511 0.213897 -2.737993
- | RE_POSITION Moving by 0.824192 3.275401 1.411362
- | RE_POSITION Moving by 0.798061 0.052571 2.375850
- | RE_POSITION Moving by -0.784307 1.835746 -0.811894
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 375.37 PRESS = 0.0
- Etot = -46.3969 EKtot = 35.8046 EPtot = -82.2015
- BOND = 5.4104 ANGLE = 18.2081 DIHED = 31.4145
- 1-4 NB = 8.3756 1-4 EEL = 153.3769 VDWAALS = 4.3303
- EELEC = -303.3174 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.235071 2.840849 -0.150823
- | RE_POSITION Moving by -0.149242 0.159467 0.515526
- | RE_POSITION Moving by -0.657750 -0.256119 -1.581421
- | RE_POSITION Moving by -1.713913 1.934433 -0.076536
- | RE_POSITION Moving by 0.383722 0.118180 1.016859
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 359.71 PRESS = 0.0
- Etot = -55.5298 EKtot = 34.3109 EPtot = -89.8407
- BOND = 5.0629 ANGLE = 24.4454 DIHED = 29.7495
- 1-4 NB = 7.0622 1-4 EEL = 153.8992 VDWAALS = 1.0869
- EELEC = -311.1467 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.099412 0.773727 0.313172
- | RE_POSITION Moving by -1.025611 1.202060 -0.544474
- | RE_POSITION Moving by 1.045057 -0.655702 -1.136121
- | RE_POSITION Moving by -0.759032 3.202324 1.832524
- | RE_POSITION Moving by -0.923950 -1.476871 -1.197504
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 315.08 PRESS = 0.0
- Etot = -62.2187 EKtot = 30.0543 EPtot = -92.2729
- BOND = 4.5861 ANGLE = 13.2552 DIHED = 30.2183
- 1-4 NB = 8.4579 1-4 EEL = 156.2345 VDWAALS = 2.0844
- EELEC = -307.1093 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.931133 0.428980 -0.920267
- | RE_POSITION Moving by -2.086101 0.447539 1.012858
- | RE_POSITION Moving by -4.100323 0.912427 1.201302
- | RE_POSITION Moving by -2.660519 0.695812 0.200579
- | RE_POSITION Moving by 0.493093 -1.297257 -0.427206
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 285.75 PRESS = 0.0
- Etot = -61.9039 EKtot = 27.2559 EPtot = -89.1598
- BOND = 5.5223 ANGLE = 18.9671 DIHED = 28.8974
- 1-4 NB = 7.5578 1-4 EEL = 161.2165 VDWAALS = 2.9975
- EELEC = -314.3184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.246708 -2.292883 -1.165407
- | RE_POSITION Moving by 0.922192 0.759767 0.340961
- | RE_POSITION Moving by 1.637233 -3.014221 1.696749
- | RE_POSITION Moving by 0.784036 -1.838505 3.213539
- | RE_POSITION Moving by 1.733777 -1.617847 -0.048756
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 356.27 PRESS = 0.0
- Etot = -55.8432 EKtot = 33.9826 EPtot = -89.8258
- BOND = 5.7865 ANGLE = 15.7811 DIHED = 33.9088
- 1-4 NB = 7.9951 1-4 EEL = 154.9986 VDWAALS = 0.7045
- EELEC = -309.0003 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.068453 -1.604392 0.713155
- | RE_POSITION Moving by 1.195941 0.173563 -0.069135
- | RE_POSITION Moving by -0.242560 -1.254973 -0.274310
- | RE_POSITION Moving by -2.045625 -4.220204 1.797411
- | RE_POSITION Moving by -3.012751 0.615663 -3.367384
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 371.72 PRESS = 0.0
- Etot = -56.5888 EKtot = 35.4564 EPtot = -92.0452
- BOND = 8.9406 ANGLE = 16.2333 DIHED = 31.0627
- 1-4 NB = 5.2331 1-4 EEL = 147.5852 VDWAALS = 0.3534
- EELEC = -301.4536 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.050714 0.302858 1.171123
- | RE_POSITION Moving by 0.693481 0.290754 0.012689
- | RE_POSITION Moving by -0.012957 0.421595 -2.117900
- | RE_POSITION Moving by -1.325795 3.883349 -0.757218
- | RE_POSITION Moving by 0.800300 2.526600 0.162129
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 294.01 PRESS = 0.0
- Etot = -59.1862 EKtot = 28.0440 EPtot = -87.2302
- BOND = 6.7767 ANGLE = 17.6755 DIHED = 31.4365
- 1-4 NB = 8.2265 1-4 EEL = 156.4793 VDWAALS = -0.4704
- EELEC = -307.3543 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.295467 1.616340 -0.419372
- | RE_POSITION Moving by -2.504233 -0.919821 -0.461555
- | RE_POSITION Moving by -1.846074 -0.723970 -2.007444
- | RE_POSITION Moving by -1.958738 -0.656537 -0.116805
- | RE_POSITION Moving by 0.041358 0.421476 -0.222659
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 347.18 PRESS = 0.0
- Etot = -50.2069 EKtot = 33.1157 EPtot = -83.3227
- BOND = 10.0316 ANGLE = 22.0445 DIHED = 34.6531
- 1-4 NB = 4.4352 1-4 EEL = 155.3005 VDWAALS = -0.7072
- EELEC = -309.0804 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.222447 -0.227798 2.157110
- | RE_POSITION Moving by 0.029522 0.293914 0.572148
- | RE_POSITION Moving by -1.802375 -1.783574 0.093547
- | RE_POSITION Moving by -1.573553 0.356863 -2.396575
- | RE_POSITION Moving by 2.360657 2.028045 -1.473832
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 350.60 PRESS = 0.0
- Etot = -51.6863 EKtot = 33.4416 EPtot = -85.1279
- BOND = 4.0842 ANGLE = 23.8097 DIHED = 30.0738
- 1-4 NB = 6.7021 1-4 EEL = 156.2345 VDWAALS = 2.6709
- EELEC = -308.7032 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.553302 4.545130 0.532394
- | RE_POSITION Moving by 1.102068 -0.611963 1.409317
- | RE_POSITION Moving by 2.430179 -2.209657 2.855278
- | RE_POSITION Moving by -0.598772 -1.067123 0.764159
- | RE_POSITION Moving by -2.022508 0.723718 0.676668
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 299.24 PRESS = 0.0
- Etot = -59.9926 EKtot = 28.5434 EPtot = -88.5359
- BOND = 4.0156 ANGLE = 23.8240 DIHED = 33.5750
- 1-4 NB = 7.1011 1-4 EEL = 152.4006 VDWAALS = -0.5658
- EELEC = -308.8864 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.955510 -1.000174 0.801684
- | RE_POSITION Moving by -0.584994 -1.368135 1.433447
- | RE_POSITION Moving by 1.238912 -1.730134 -0.498431
- | RE_POSITION Moving by 1.174225 0.804734 -0.487210
- | RE_POSITION Moving by 1.279349 1.347317 1.095546
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 380.52 PRESS = 0.0
- Etot = -56.3122 EKtot = 36.2956 EPtot = -92.6078
- BOND = 4.4280 ANGLE = 19.1676 DIHED = 31.4170
- 1-4 NB = 8.1549 1-4 EEL = 157.9414 VDWAALS = -1.3370
- EELEC = -312.3797 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.890302 -0.061120 0.804672
- | RE_POSITION Moving by -1.611943 0.581959 -1.432268
- | RE_POSITION Moving by 1.031356 -0.377509 -4.050820
- | RE_POSITION Moving by 1.452533 -1.938942 0.006871
- | RE_POSITION Moving by -1.613642 -1.051330 0.293124
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 192.19 PRESS = 0.0
- Etot = -65.4084 EKtot = 18.3325 EPtot = -83.7410
- BOND = 6.5743 ANGLE = 20.5936 DIHED = 31.8801
- 1-4 NB = 9.4452 1-4 EEL = 154.9260 VDWAALS = 3.0145
- EELEC = -310.1747 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.597043 -1.186215 1.432847
- | RE_POSITION Moving by 1.998132 -2.655229 -3.338918
- | RE_POSITION Moving by 0.740777 -0.219869 0.283483
- | RE_POSITION Moving by 1.152425 -1.104870 0.322614
- | RE_POSITION Moving by 0.664004 -0.484003 0.993220
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 282.65 PRESS = 0.0
- Etot = -57.3566 EKtot = 26.9603 EPtot = -84.3169
- BOND = 5.8919 ANGLE = 23.9731 DIHED = 31.9543
- 1-4 NB = 7.7514 1-4 EEL = 149.8048 VDWAALS = 1.3832
- EELEC = -305.0757 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.015098 -0.777166 0.139522
- | RE_POSITION Moving by -1.464748 -3.055662 0.802436
- | RE_POSITION Moving by -2.505264 -0.818570 1.904590
- | RE_POSITION Moving by 1.369330 -0.001522 -0.314094
- | RE_POSITION Moving by -0.066775 -0.103112 0.556050
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 310.07 PRESS = 0.0
- Etot = -54.6910 EKtot = 29.5759 EPtot = -84.2669
- BOND = 6.4634 ANGLE = 22.8954 DIHED = 33.1336
- 1-4 NB = 6.4131 1-4 EEL = 145.0779 VDWAALS = 0.5853
- EELEC = -298.8355 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.496221 0.956117 -0.784744
- | RE_POSITION Moving by 0.844695 -0.436018 -2.649557
- | RE_POSITION Moving by -2.040957 0.595111 -3.601888
- | RE_POSITION Moving by -2.955693 0.947572 -0.264940
- | RE_POSITION Moving by -1.097713 -1.003044 0.302234
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 269.10 PRESS = 0.0
- Etot = -52.3144 EKtot = 25.6684 EPtot = -77.9828
- BOND = 5.7396 ANGLE = 28.1410 DIHED = 31.9063
- 1-4 NB = 9.5287 1-4 EEL = 162.9199 VDWAALS = 1.6498
- EELEC = -317.8681 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.423488 -3.034408 0.214339
- | RE_POSITION Moving by -2.625915 -1.167310 1.394210
- | RE_POSITION Moving by -2.443712 -1.809503 0.626954
- | RE_POSITION Moving by 0.766477 1.276979 -1.767150
- | RE_POSITION Moving by -2.167178 0.207466 0.429383
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 249.13 PRESS = 0.0
- Etot = -61.2437 EKtot = 23.7630 EPtot = -85.0067
- BOND = 8.0593 ANGLE = 20.2656 DIHED = 32.8427
- 1-4 NB = 6.4821 1-4 EEL = 156.5283 VDWAALS = -3.1064
- EELEC = -306.0783 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.301141 -2.967956 0.021128
- | RE_POSITION Moving by -1.183134 -1.789495 -1.125778
- | RE_POSITION Moving by -0.073048 1.260569 -1.407173
- | RE_POSITION Moving by 1.481812 1.643640 -0.284003
- | RE_POSITION Moving by 0.054657 -3.079546 -2.704579
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 328.84 PRESS = 0.0
- Etot = -47.9403 EKtot = 31.3661 EPtot = -79.3064
- BOND = 6.5650 ANGLE = 25.8183 DIHED = 31.2875
- 1-4 NB = 10.6629 1-4 EEL = 154.9715 VDWAALS = -0.4223
- EELEC = -308.1893 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.726643 -1.539679 -1.102493
- | RE_POSITION Moving by 0.875715 -1.153288 -0.531444
- | RE_POSITION Moving by -0.084087 -0.094869 0.457579
- | RE_POSITION Moving by -0.607468 -0.934991 -1.374979
- | RE_POSITION Moving by 3.013225 0.596098 -0.460990
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 236.04 PRESS = 0.0
- Etot = -67.4538 EKtot = 22.5149 EPtot = -89.9687
- BOND = 5.6656 ANGLE = 17.9436 DIHED = 37.5920
- 1-4 NB = 7.1902 1-4 EEL = 155.5700 VDWAALS = 2.2157
- EELEC = -316.1458 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.345355 0.350447 -0.211747
- | RE_POSITION Moving by -0.403683 -0.917767 -0.245142
- | RE_POSITION Moving by 0.280805 -0.540934 0.663805
- | RE_POSITION Moving by -3.166498 0.046885 0.309890
- | RE_POSITION Moving by -0.309030 -2.362884 -1.070716
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 243.87 PRESS = 0.0
- Etot = -66.5017 EKtot = 23.2620 EPtot = -89.7637
- BOND = 5.5408 ANGLE = 20.2876 DIHED = 29.9337
- 1-4 NB = 6.9768 1-4 EEL = 157.9842 VDWAALS = 3.8862
- EELEC = -314.3730 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.892241 -0.163174 1.492198
- | RE_POSITION Moving by -2.712059 1.026215 -0.079148
- | RE_POSITION Moving by 0.320563 -0.337093 -2.805874
- | RE_POSITION Moving by -1.071430 -0.209250 0.084141
- | RE_POSITION Moving by -0.656281 0.063252 -1.985525
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 272.20 PRESS = 0.0
- Etot = -65.1392 EKtot = 25.9635 EPtot = -91.1027
- BOND = 6.1547 ANGLE = 18.5680 DIHED = 27.5677
- 1-4 NB = 6.1179 1-4 EEL = 153.4947 VDWAALS = -2.4821
- EELEC = -300.5235 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.331706 -0.884084 -4.365324
- | RE_POSITION Moving by -1.855437 2.261170 -0.241847
- | RE_POSITION Moving by -0.723963 -0.191094 -0.645626
- | RE_POSITION Moving by -0.251184 -0.444966 -1.215593
- | RE_POSITION Moving by -2.345597 -0.262495 -1.820513
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 369.24 PRESS = 0.0
- Etot = -54.4853 EKtot = 35.2196 EPtot = -89.7049
- BOND = 4.9032 ANGLE = 18.1374 DIHED = 33.5640
- 1-4 NB = 7.3788 1-4 EEL = 148.0712 VDWAALS = -2.2992
- EELEC = -299.4604 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.406160 -0.829109 -4.130520
- | RE_POSITION Moving by 1.486301 -0.387398 -0.920808
- | RE_POSITION Moving by 0.517341 0.695344 -2.825001
- | RE_POSITION Moving by -0.702173 -0.324793 0.439538
- | RE_POSITION Moving by -1.515764 -0.577132 -0.553026
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 354.43 PRESS = 0.0
- Etot = -53.6074 EKtot = 33.8072 EPtot = -87.4145
- BOND = 6.2974 ANGLE = 19.8985 DIHED = 33.0103
- 1-4 NB = 7.6498 1-4 EEL = 149.1452 VDWAALS = 8.1829
- EELEC = -311.5986 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.260921 0.620550 -2.111182
- | RE_POSITION Moving by 0.442083 1.087760 0.165052
- | RE_POSITION Moving by 0.911561 0.508813 0.829337
- | RE_POSITION Moving by 1.340252 -1.077472 0.628053
- | RE_POSITION Moving by 1.372068 -0.011044 -1.111328
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 381.34 PRESS = 0.0
- Etot = -48.8204 EKtot = 36.3740 EPtot = -85.1944
- BOND = 7.9622 ANGLE = 21.7514 DIHED = 30.4262
- 1-4 NB = 6.0968 1-4 EEL = 145.2608 VDWAALS = -1.2933
- EELEC = -295.3985 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.930353 -0.550668 -0.755823
- | RE_POSITION Moving by 2.817395 -0.881139 1.811328
- | RE_POSITION Moving by -3.679958 -3.052921 -0.121591
- | RE_POSITION Moving by -1.913661 -0.777015 0.473030
- | RE_POSITION Moving by 0.763131 -2.368110 0.576960
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 298.77 PRESS = 0.0
- Etot = -59.1392 EKtot = 28.4984 EPtot = -87.6376
- BOND = 9.7523 ANGLE = 15.4406 DIHED = 30.9830
- 1-4 NB = 5.9796 1-4 EEL = 152.2126 VDWAALS = -1.2315
- EELEC = -300.7742 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.152149 1.130601 0.759245
- | RE_POSITION Moving by -0.509511 -0.214931 -3.951895
- | RE_POSITION Moving by -1.020442 0.562740 2.542525
- | RE_POSITION Moving by -2.035854 -1.710096 0.483049
- | RE_POSITION Moving by 0.234359 0.684288 -1.989005
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 268.81 PRESS = 0.0
- Etot = -53.8449 EKtot = 25.6408 EPtot = -79.4858
- BOND = 4.4855 ANGLE = 31.9099 DIHED = 29.0696
- 1-4 NB = 7.8247 1-4 EEL = 150.4145 VDWAALS = 1.4968
- EELEC = -304.6868 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.122102 2.638762 -1.524497
- | RE_POSITION Moving by 2.348849 0.952391 -2.367373
- | RE_POSITION Moving by -0.768195 0.093164 2.285515
- | RE_POSITION Moving by -0.390211 -1.968107 0.726902
- | RE_POSITION Moving by -1.124593 -0.328824 1.749012
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 260.23 PRESS = 0.0
- Etot = -67.4181 EKtot = 24.8219 EPtot = -92.2400
- BOND = 4.0765 ANGLE = 19.0859 DIHED = 28.8231
- 1-4 NB = 7.5911 1-4 EEL = 155.1545 VDWAALS = 3.1956
- EELEC = -310.1668 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.636979 1.868291 3.811347
- | RE_POSITION Moving by -0.915211 -0.308467 4.062468
- | RE_POSITION Moving by -0.480929 -1.017615 -0.878075
- | RE_POSITION Moving by -1.151293 0.238710 -0.678342
- | RE_POSITION Moving by 2.432602 -0.031601 -0.687840
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 310.49 PRESS = 0.0
- Etot = -62.6942 EKtot = 29.6159 EPtot = -92.3102
- BOND = 7.2713 ANGLE = 20.0539 DIHED = 27.1408
- 1-4 NB = 7.2840 1-4 EEL = 155.6240 VDWAALS = 2.4691
- EELEC = -312.1534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.164446 1.133324 -1.216912
- | RE_POSITION Moving by 1.313494 -0.329769 -2.252395
- | RE_POSITION Moving by 0.602286 0.010824 0.121581
- | RE_POSITION Moving by 0.703650 0.791793 -2.068661
- | RE_POSITION Moving by 1.797747 -0.124133 -2.423505
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 261.36 PRESS = 0.0
- Etot = -63.8664 EKtot = 24.9300 EPtot = -88.7965
- BOND = 5.4432 ANGLE = 19.4347 DIHED = 31.0308
- 1-4 NB = 7.5923 1-4 EEL = 151.8899 VDWAALS = 4.7141
- EELEC = -308.9015 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.860086 -0.608084 -3.746301
- | RE_POSITION Moving by -3.230380 0.059170 -1.229123
- | RE_POSITION Moving by 0.638628 -1.789188 -1.336637
- | RE_POSITION Moving by 1.255446 -1.476237 1.535312
- | RE_POSITION Moving by -1.219618 -0.027844 -0.491838
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 309.41 PRESS = 0.0
- Etot = -61.0982 EKtot = 29.5129 EPtot = -90.6111
- BOND = 8.0174 ANGLE = 20.4504 DIHED = 25.7211
- 1-4 NB = 7.0316 1-4 EEL = 156.2705 VDWAALS = -1.4162
- EELEC = -306.6859 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.149254 0.688366 -1.653234
- | RE_POSITION Moving by -0.407530 -2.190091 0.178209
- | RE_POSITION Moving by 0.367738 0.937853 -2.885116
- | RE_POSITION Moving by -1.894918 -0.942269 -0.725820
- | RE_POSITION Moving by -0.955982 -1.375376 -1.167291
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 371.51 PRESS = 0.0
- Etot = -50.2431 EKtot = 35.4368 EPtot = -85.6799
- BOND = 4.3090 ANGLE = 22.4249 DIHED = 29.2496
- 1-4 NB = 9.4404 1-4 EEL = 149.1462 VDWAALS = 1.8344
- EELEC = -302.0844 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.278896 1.411093 -0.756180
- | RE_POSITION Moving by -1.305622 -0.217568 1.486782
- | RE_POSITION Moving by 0.403180 0.673992 -1.748391
- | RE_POSITION Moving by 0.512447 -1.406009 -0.274506
- | RE_POSITION Moving by -0.903077 0.186183 -1.443824
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 288.30 PRESS = 0.0
- Etot = -63.8302 EKtot = 27.4994 EPtot = -91.3296
- BOND = 6.5877 ANGLE = 16.2118 DIHED = 33.5251
- 1-4 NB = 6.4787 1-4 EEL = 142.6729 VDWAALS = 5.4283
- EELEC = -302.2340 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.079962 1.264167 -0.174988
- | RE_POSITION Moving by 0.442833 0.279420 1.364701
- | RE_POSITION Moving by 0.618323 0.040117 -2.045072
- | RE_POSITION Moving by -0.070715 1.094235 -1.016520
- | RE_POSITION Moving by 0.143634 -0.793624 -1.924307
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 300.62 PRESS = 0.0
- Etot = -60.4171 EKtot = 28.6746 EPtot = -89.0916
- BOND = 3.5131 ANGLE = 20.4092 DIHED = 32.0288
- 1-4 NB = 6.8183 1-4 EEL = 148.9737 VDWAALS = -0.8298
- EELEC = -300.0050 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.531565 -3.550362 -0.975534
- | RE_POSITION Moving by 0.072899 -0.404714 -4.727965
- | RE_POSITION Moving by -0.838901 -1.114276 -1.323311
- | RE_POSITION Moving by -0.778778 2.255090 0.554341
- | RE_POSITION Moving by -1.124399 1.300417 -2.527778
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 319.61 PRESS = 0.0
- Etot = -59.0712 EKtot = 30.4860 EPtot = -89.5572
- BOND = 8.0365 ANGLE = 16.1591 DIHED = 29.2926
- 1-4 NB = 7.8480 1-4 EEL = 156.6040 VDWAALS = -0.0843
- EELEC = -307.4131 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.879659 2.449917 3.448712
- | RE_POSITION Moving by -0.312099 -0.663780 1.363115
- | RE_POSITION Moving by 1.304463 0.312245 0.928083
- | RE_POSITION Moving by 1.671289 0.549371 -0.222545
- | RE_POSITION Moving by 0.735368 -1.079886 -0.178036
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 281.09 PRESS = 0.0
- Etot = -66.8601 EKtot = 26.8123 EPtot = -93.6723
- BOND = 8.3852 ANGLE = 14.3589 DIHED = 28.7658
- 1-4 NB = 5.3442 1-4 EEL = 150.0897 VDWAALS = 2.4468
- EELEC = -303.0631 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.472026 0.431319 -0.425283
- | RE_POSITION Moving by 0.205903 0.326694 -0.052111
- | RE_POSITION Moving by 1.938336 -1.392031 1.530993
- | RE_POSITION Moving by 1.929213 -0.067729 -1.869636
- | RE_POSITION Moving by 0.075742 1.000066 -0.833118
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 352.89 PRESS = 0.0
- Etot = -54.2329 EKtot = 33.6605 EPtot = -87.8934
- BOND = 6.1261 ANGLE = 22.7173 DIHED = 27.3673
- 1-4 NB = 8.9166 1-4 EEL = 152.1078 VDWAALS = 0.6467
- EELEC = -305.7751 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.686604 -0.098052 1.075212
- | RE_POSITION Moving by 1.534568 0.960425 0.371366
- | RE_POSITION Moving by -0.865283 1.421290 -1.646565
- | RE_POSITION Moving by 0.234567 1.069315 -0.202614
- | RE_POSITION Moving by 0.574444 0.668800 -2.837701
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 262.44 PRESS = 0.0
- Etot = -67.3361 EKtot = 25.0324 EPtot = -92.3686
- BOND = 4.5797 ANGLE = 15.3232 DIHED = 30.9841
- 1-4 NB = 7.0694 1-4 EEL = 153.9159 VDWAALS = -1.4736
- EELEC = -302.7674 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.740607 0.184443 -1.386270
- | RE_POSITION Moving by -0.151118 -0.574145 -2.840281
- | RE_POSITION Moving by -1.478618 0.422970 0.788600
- | RE_POSITION Moving by -0.005676 0.678231 -2.820051
- | RE_POSITION Moving by 0.102722 0.186116 -0.650917
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 314.06 PRESS = 0.0
- Etot = -53.6805 EKtot = 29.9566 EPtot = -83.6371
- BOND = 7.3926 ANGLE = 21.9084 DIHED = 31.9673
- 1-4 NB = 6.3290 1-4 EEL = 152.8143 VDWAALS = 6.5585
- EELEC = -310.6072 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.827046 -2.083420 -1.207235
- | RE_POSITION Moving by 1.803797 -3.638948 -1.670582
- | RE_POSITION Moving by 2.287015 0.660629 -0.220968
- | RE_POSITION Moving by 1.469832 -3.350680 -1.071333
- | RE_POSITION Moving by -1.307853 2.035300 0.130227
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 359.22 PRESS = 0.0
- Etot = -55.3665 EKtot = 34.2639 EPtot = -89.6303
- BOND = 9.2787 ANGLE = 14.4104 DIHED = 32.5692
- 1-4 NB = 6.3009 1-4 EEL = 144.2027 VDWAALS = -0.0742
- EELEC = -296.3181 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.535665 1.893808 -1.115770
- | RE_POSITION Moving by -1.221435 -0.305677 -0.443592
- | RE_POSITION Moving by -1.647816 2.318506 -1.855190
- | RE_POSITION Moving by -1.936824 0.392839 1.340001
- | RE_POSITION Moving by 0.437198 -1.378415 1.206789
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 306.67 PRESS = 0.0
- Etot = -57.9064 EKtot = 29.2516 EPtot = -87.1580
- BOND = 3.0992 ANGLE = 22.4591 DIHED = 29.1018
- 1-4 NB = 7.7872 1-4 EEL = 153.7772 VDWAALS = 4.3772
- EELEC = -307.7598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.111437 -1.141477 -1.815219
- | RE_POSITION Moving by -0.836337 -3.414011 -1.802922
- | RE_POSITION Moving by -0.188948 -0.221632 1.083789
- | RE_POSITION Moving by 1.044588 -0.850113 -0.857561
- | RE_POSITION Moving by 2.652187 -2.092200 -0.665308
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 394.82 PRESS = 0.0
- Etot = -43.7512 EKtot = 37.6597 EPtot = -81.4108
- BOND = 5.8627 ANGLE = 25.8341 DIHED = 29.2901
- 1-4 NB = 6.3593 1-4 EEL = 154.7431 VDWAALS = -3.1211
- EELEC = -300.3790 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.460044 1.035303 -2.490120
- | RE_POSITION Moving by 2.270068 -0.990508 -2.103651
- | RE_POSITION Moving by -0.422716 -0.425441 -0.655187
- | RE_POSITION Moving by -0.650056 1.846171 2.375259
- | RE_POSITION Moving by -1.356630 2.124175 2.423125
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 305.39 PRESS = 0.0
- Etot = -50.2303 EKtot = 29.1297 EPtot = -79.3600
- BOND = 8.4401 ANGLE = 24.1636 DIHED = 32.9078
- 1-4 NB = 7.9532 1-4 EEL = 150.0301 VDWAALS = 0.4383
- EELEC = -303.2931 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.986043 0.704064 -0.539853
- | RE_POSITION Moving by -0.191392 2.156240 -1.817502
- | RE_POSITION Moving by -1.572581 -0.351122 1.104285
- | RE_POSITION Moving by -0.200885 -0.035355 3.659042
- | RE_POSITION Moving by 1.489119 -3.316289 1.582819
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 290.94 PRESS = 0.0
- Etot = -61.2352 EKtot = 27.7512 EPtot = -88.9863
- BOND = 6.9795 ANGLE = 20.4414 DIHED = 28.1151
- 1-4 NB = 7.3140 1-4 EEL = 145.3688 VDWAALS = 0.9468
- EELEC = -298.1520 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.116105 1.874905 -0.032446
- | RE_POSITION Moving by 0.770115 1.684245 -1.753926
- | RE_POSITION Moving by 3.401114 1.010967 0.564218
- | RE_POSITION Moving by 0.570749 2.722773 2.220458
- | RE_POSITION Moving by 1.123203 2.896992 0.416255
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 310.50 PRESS = 0.0
- Etot = -64.5363 EKtot = 29.6168 EPtot = -94.1531
- BOND = 3.8469 ANGLE = 20.7808 DIHED = 28.7582
- 1-4 NB = 6.2186 1-4 EEL = 150.2517 VDWAALS = 3.7823
- EELEC = -307.7915 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.210852 -0.357212 -0.228361
- | RE_POSITION Moving by -1.604484 -1.017830 -0.137997
- | RE_POSITION Moving by -1.568922 2.592608 0.147032
- | RE_POSITION Moving by 0.234995 -1.573670 0.937682
- | RE_POSITION Moving by -0.509820 -0.557797 -0.364354
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 320.71 PRESS = 0.0
- Etot = -62.3741 EKtot = 30.5912 EPtot = -92.9653
- BOND = 3.4073 ANGLE = 17.9877 DIHED = 34.6563
- 1-4 NB = 6.6467 1-4 EEL = 146.8657 VDWAALS = -0.7954
- EELEC = -301.7337 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.904255 2.007693 -0.256121
- | RE_POSITION Moving by 0.402660 0.037371 2.898520
- | RE_POSITION Moving by 1.618800 1.209349 4.310343
- | RE_POSITION Moving by 0.864058 -2.453072 1.676422
- | RE_POSITION Moving by -0.125613 -1.665852 1.015881
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 311.38 PRESS = 0.0
- Etot = -51.8155 EKtot = 29.7010 EPtot = -81.5165
- BOND = 9.9848 ANGLE = 23.0543 DIHED = 31.4036
- 1-4 NB = 5.4427 1-4 EEL = 147.7626 VDWAALS = 3.2070
- EELEC = -302.3714 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.812283 0.217908 2.149774
- | RE_POSITION Moving by -0.245603 0.407216 -0.407636
- | RE_POSITION Moving by 1.024705 -2.197393 2.146936
- | RE_POSITION Moving by -1.325730 2.318794 1.461962
- | RE_POSITION Moving by 0.491864 -0.401505 -2.207628
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 284.07 PRESS = 0.0
- Etot = -59.5555 EKtot = 27.0958 EPtot = -86.6513
- BOND = 7.1983 ANGLE = 19.8281 DIHED = 28.3505
- 1-4 NB = 6.3021 1-4 EEL = 146.3976 VDWAALS = 4.1950
- EELEC = -298.9229 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.255516 -3.151595 -0.985058
- | RE_POSITION Moving by -0.591446 -1.680412 -0.925598
- | RE_POSITION Moving by 0.409093 0.189009 -1.997752
- | RE_POSITION Moving by -1.344697 0.170807 1.055496
- | RE_POSITION Moving by -2.121215 -0.194808 1.573410
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 212.52 PRESS = 0.0
- Etot = -67.2357 EKtot = 20.2715 EPtot = -87.5072
- BOND = 5.6501 ANGLE = 20.8936 DIHED = 31.2717
- 1-4 NB = 8.9048 1-4 EEL = 147.9856 VDWAALS = 4.1187
- EELEC = -306.3317 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.613397 0.578672 1.688716
- | RE_POSITION Moving by -1.317981 2.791958 -0.646670
- | RE_POSITION Moving by 0.441983 1.699562 -0.881845
- | RE_POSITION Moving by 0.138662 0.455132 0.629393
- | RE_POSITION Moving by -1.991915 -1.769052 1.326311
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 362.21 PRESS = 0.0
- Etot = -54.5421 EKtot = 34.5499 EPtot = -89.0920
- BOND = 3.8605 ANGLE = 15.3524 DIHED = 26.3549
- 1-4 NB = 9.0622 1-4 EEL = 153.5244 VDWAALS = -0.4222
- EELEC = -296.8241 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.585587 -0.913442 2.396030
- | RE_POSITION Moving by 0.616798 1.212697 2.050614
- | RE_POSITION Moving by -0.157796 0.658955 0.040368
- | RE_POSITION Moving by -0.617678 0.669304 0.816186
- | RE_POSITION Moving by -0.395707 0.537549 0.574799
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 311.08 PRESS = 0.0
- Etot = -61.2426 EKtot = 29.6723 EPtot = -90.9149
- BOND = 4.0553 ANGLE = 14.2363 DIHED = 31.4463
- 1-4 NB = 8.6900 1-4 EEL = 148.8688 VDWAALS = 0.4649
- EELEC = -298.6764 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.061738 -0.996895 1.737207
- | RE_POSITION Moving by 0.270587 -1.326731 0.396336
- | RE_POSITION Moving by 1.281988 0.126412 1.126680
- | RE_POSITION Moving by 3.512068 -0.834442 -1.882521
- | RE_POSITION Moving by 0.297658 3.579513 0.092522
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 306.67 PRESS = 0.0
- Etot = -60.9130 EKtot = 29.2519 EPtot = -90.1649
- BOND = 5.2273 ANGLE = 19.5601 DIHED = 30.8437
- 1-4 NB = 7.2819 1-4 EEL = 152.9295 VDWAALS = 2.4534
- EELEC = -308.4610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.076222 -0.533225 0.039119
- | RE_POSITION Moving by -0.105952 0.837606 0.199300
- | RE_POSITION Moving by 0.483204 -1.208277 1.461503
- | RE_POSITION Moving by 0.900316 -1.840905 0.079090
- | RE_POSITION Moving by -0.189517 -1.407131 -0.961471
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 331.23 PRESS = 0.0
- Etot = -54.8474 EKtot = 31.5945 EPtot = -86.4419
- BOND = 5.0700 ANGLE = 19.7835 DIHED = 32.6797
- 1-4 NB = 7.7275 1-4 EEL = 153.7003 VDWAALS = -0.3278
- EELEC = -305.0751 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.417035 -1.405461 -3.035301
- | RE_POSITION Moving by 0.136356 -0.145103 0.200969
- | RE_POSITION Moving by 0.781135 -0.314872 -0.345131
- | RE_POSITION Moving by 1.396034 0.654006 2.319637
- | RE_POSITION Moving by -0.514927 1.165964 -0.309695
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 309.52 PRESS = 0.0
- Etot = -57.4276 EKtot = 29.5236 EPtot = -86.9512
- BOND = 7.0444 ANGLE = 20.9462 DIHED = 29.1995
- 1-4 NB = 7.3992 1-4 EEL = 149.7661 VDWAALS = -2.2324
- EELEC = -299.0742 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.112636 0.152503 -2.222098
- | RE_POSITION Moving by 2.819278 -0.732856 2.606984
- | RE_POSITION Moving by 5.710342 0.214303 4.223297
- | RE_POSITION Moving by 2.667456 -0.436449 2.265930
- | RE_POSITION Moving by 0.699922 -1.438534 1.939358
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 299.07 PRESS = 0.0
- Etot = -59.4675 EKtot = 28.5273 EPtot = -87.9948
- BOND = 3.8984 ANGLE = 23.5295 DIHED = 28.2802
- 1-4 NB = 9.5709 1-4 EEL = 154.9555 VDWAALS = 1.2269
- EELEC = -309.4562 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.841099 0.827267 1.073726
- | RE_POSITION Moving by -0.404696 -0.362580 -0.100283
- | RE_POSITION Moving by -0.521148 -0.839920 -1.485123
- | RE_POSITION Moving by 0.843254 1.435288 -0.347080
- | RE_POSITION Moving by -1.297007 3.470456 -1.514644
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 311.03 PRESS = 0.0
- Etot = -58.6603 EKtot = 29.6678 EPtot = -88.3281
- BOND = 7.9593 ANGLE = 18.1060 DIHED = 31.4019
- 1-4 NB = 4.6773 1-4 EEL = 146.5918 VDWAALS = -1.0129
- EELEC = -296.0515 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.443422 -0.763210 1.147095
- | RE_POSITION Moving by 0.179080 -0.111086 1.118218
- | RE_POSITION Moving by 1.111119 1.480136 1.254504
- | RE_POSITION Moving by -2.289600 0.851021 -1.644810
- | RE_POSITION Moving by -1.358693 -1.361388 -1.347681
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 245.79 PRESS = 0.0
- Etot = -66.9023 EKtot = 23.4451 EPtot = -90.3473
- BOND = 7.2521 ANGLE = 17.6722 DIHED = 28.1528
- 1-4 NB = 7.6806 1-4 EEL = 152.1538 VDWAALS = -0.7896
- EELEC = -302.4692 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.137936 -2.981052 -0.795020
- | RE_POSITION Moving by -1.946276 -1.108757 -0.831747
- | RE_POSITION Moving by 0.135020 3.334485 1.629173
- | RE_POSITION Moving by 0.259282 -0.354997 2.714736
- | RE_POSITION Moving by -0.237603 -2.064305 -0.148014
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 266.66 PRESS = 0.0
- Etot = -59.9305 EKtot = 25.4352 EPtot = -85.3657
- BOND = 6.0846 ANGLE = 20.2020 DIHED = 30.8403
- 1-4 NB = 5.4604 1-4 EEL = 149.4289 VDWAALS = 2.7391
- EELEC = -300.1210 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.942826 1.193615 1.765502
- | RE_POSITION Moving by -3.301852 2.243041 0.438542
- | RE_POSITION Moving by -0.763561 0.228039 0.168864
- | RE_POSITION Moving by 1.350112 -1.796213 1.588153
- | RE_POSITION Moving by 0.846239 0.490887 -0.001285
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 233.28 PRESS = 0.0
- Etot = -63.3945 EKtot = 22.2516 EPtot = -85.6461
- BOND = 4.2624 ANGLE = 28.6662 DIHED = 28.4887
- 1-4 NB = 6.7244 1-4 EEL = 150.0582 VDWAALS = 0.9385
- EELEC = -304.7845 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.947856 -2.291187 0.097562
- | RE_POSITION Moving by -1.453744 -1.864405 -0.780241
- | RE_POSITION Moving by 2.129322 -0.606144 1.838015
- | RE_POSITION Moving by 0.503285 -3.185855 2.461560
- | RE_POSITION Moving by -0.203818 -0.840226 1.758488
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 239.68 PRESS = 0.0
- Etot = -62.9563 EKtot = 22.8620 EPtot = -85.8183
- BOND = 8.4238 ANGLE = 16.7665 DIHED = 26.9921
- 1-4 NB = 8.7944 1-4 EEL = 147.5210 VDWAALS = -2.0208
- EELEC = -292.2953 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.615554 -1.848020 -1.777208
- | RE_POSITION Moving by -0.620589 -1.979217 -1.866225
- | RE_POSITION Moving by 0.095013 -1.447115 -2.391630
- | RE_POSITION Moving by 3.237112 -1.099919 2.247737
- | RE_POSITION Moving by -1.701852 -0.901590 -2.180211
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 265.58 PRESS = 0.0
- Etot = -58.9929 EKtot = 25.3329 EPtot = -84.3257
- BOND = 4.1397 ANGLE = 26.4521 DIHED = 31.9589
- 1-4 NB = 6.6657 1-4 EEL = 155.5491 VDWAALS = -2.1983
- EELEC = -306.8929 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.232043 1.999396 -0.542865
- | RE_POSITION Moving by 0.309764 -0.227977 1.666149
- | RE_POSITION Moving by 1.813241 -1.753395 1.210292
- | RE_POSITION Moving by -1.021120 -0.425715 1.890465
- | RE_POSITION Moving by -0.579001 -0.605952 1.482522
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 326.10 PRESS = 0.0
- Etot = -58.6155 EKtot = 31.1049 EPtot = -89.7204
- BOND = 8.2490 ANGLE = 15.4089 DIHED = 31.5423
- 1-4 NB = 6.1983 1-4 EEL = 153.7803 VDWAALS = -0.4732
- EELEC = -304.4260 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.835365 1.168320 -2.561893
- | RE_POSITION Moving by 3.321286 0.205190 -3.008779
- | RE_POSITION Moving by 0.407601 0.905671 -2.837506
- | RE_POSITION Moving by -0.331305 -0.074989 -1.792314
- | RE_POSITION Moving by -0.161828 -1.055409 -2.111761
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 320.27 PRESS = 0.0
- Etot = -43.0787 EKtot = 30.5486 EPtot = -73.6272
- BOND = 16.2607 ANGLE = 21.6455 DIHED = 32.1236
- 1-4 NB = 7.8639 1-4 EEL = 146.7110 VDWAALS = 0.0129
- EELEC = -298.2449 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.949702 -2.367817 -2.976047
- | RE_POSITION Moving by 2.649874 -0.566975 -2.321306
- | RE_POSITION Moving by 2.269374 -0.708401 -2.067188
- | RE_POSITION Moving by 0.642065 0.046752 -1.030759
- | RE_POSITION Moving by -2.766081 2.187635 -1.277168
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 294.40 PRESS = 0.0
- Etot = -57.2911 EKtot = 28.0814 EPtot = -85.3725
- BOND = 6.1761 ANGLE = 22.2834 DIHED = 32.0214
- 1-4 NB = 7.0181 1-4 EEL = 151.4959 VDWAALS = 2.7921
- EELEC = -307.1596 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.268747 2.735930 -1.171833
- | RE_POSITION Moving by -0.071269 0.845635 -0.020312
- | RE_POSITION Moving by 1.450929 -0.555644 -1.972718
- | RE_POSITION Moving by -0.952619 -0.954263 -1.138073
- | RE_POSITION Moving by 0.615639 -0.093451 -0.505857
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 295.56 PRESS = 0.0
- Etot = -58.6050 EKtot = 28.1924 EPtot = -86.7974
- BOND = 7.6543 ANGLE = 18.7571 DIHED = 36.2007
- 1-4 NB = 9.0306 1-4 EEL = 154.1008 VDWAALS = 0.8668
- EELEC = -313.4077 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.064085 -0.692819 0.742064
- | RE_POSITION Moving by -1.156859 -0.442569 2.974162
- | RE_POSITION Moving by -0.806668 0.147037 -2.086916
- | RE_POSITION Moving by -0.196076 -0.783373 -2.257266
- | RE_POSITION Moving by 0.169387 -2.309917 -0.485768
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 274.96 PRESS = 0.0
- Etot = -64.8147 EKtot = 26.2274 EPtot = -91.0420
- BOND = 6.5518 ANGLE = 17.9561 DIHED = 30.0066
- 1-4 NB = 6.8073 1-4 EEL = 147.2994 VDWAALS = 3.0001
- EELEC = -302.6633 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.333376 -0.224379 -0.083031
- | RE_POSITION Moving by 1.137385 1.690880 -0.234806
- | RE_POSITION Moving by -1.636999 -1.210718 2.668426
- | RE_POSITION Moving by 2.698136 -3.401716 0.720056
- | RE_POSITION Moving by 2.318792 0.151097 -3.654683
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 278.25 PRESS = 0.0
- Etot = -62.1135 EKtot = 26.5407 EPtot = -88.6542
- BOND = 6.9053 ANGLE = 19.8385 DIHED = 33.0024
- 1-4 NB = 5.3907 1-4 EEL = 151.8526 VDWAALS = 2.5777
- EELEC = -308.2214 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.843491 0.961349 -1.831798
- | RE_POSITION Moving by 0.468169 -0.000111 -0.106591
- | RE_POSITION Moving by -0.308680 1.205486 -0.504716
- | RE_POSITION Moving by 1.789792 -0.310130 -0.374024
- | RE_POSITION Moving by 0.765987 -0.916240 1.418607
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 366.79 PRESS = 0.0
- Etot = -54.2781 EKtot = 34.9866 EPtot = -89.2647
- BOND = 7.3534 ANGLE = 15.3373 DIHED = 30.7567
- 1-4 NB = 7.1946 1-4 EEL = 151.1793 VDWAALS = 0.4746
- EELEC = -301.5606 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.745219 -3.002390 1.050845
- | RE_POSITION Moving by 3.798651 -2.645231 1.121250
- | RE_POSITION Moving by -0.937925 0.584482 0.889130
- | RE_POSITION Moving by 1.245487 0.430460 -1.315048
- | RE_POSITION Moving by -0.913713 0.714229 1.403476
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 332.76 PRESS = 0.0
- Etot = -61.3131 EKtot = 31.7403 EPtot = -93.0534
- BOND = 6.4182 ANGLE = 23.0946 DIHED = 29.6936
- 1-4 NB = 5.7482 1-4 EEL = 153.0405 VDWAALS = 1.1516
- EELEC = -312.2001 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.505329 1.279889 -1.234323
- | RE_POSITION Moving by 3.169394 1.715793 -1.102843
- | RE_POSITION Moving by 4.042240 -1.964868 -0.569990
- | RE_POSITION Moving by 1.690229 -0.642797 -1.051530
- | RE_POSITION Moving by 0.023236 -0.158514 2.414164
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 346.23 PRESS = 0.0
- Etot = -57.2958 EKtot = 33.0252 EPtot = -90.3210
- BOND = 6.2831 ANGLE = 15.7745 DIHED = 32.9801
- 1-4 NB = 6.5809 1-4 EEL = 141.6828 VDWAALS = 3.1338
- EELEC = -296.7562 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.918850 1.332217 0.064603
- | RE_POSITION Moving by -4.079776 -1.682625 -0.513037
- | RE_POSITION Moving by -0.661082 -1.916720 0.303958
- | RE_POSITION Moving by 0.405253 -0.467050 0.992743
- | RE_POSITION Moving by -0.547209 -2.371386 -1.225144
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 295.88 PRESS = 0.0
- Etot = -57.3499 EKtot = 28.2228 EPtot = -85.5727
- BOND = 8.6809 ANGLE = 22.5000 DIHED = 30.0721
- 1-4 NB = 8.2898 1-4 EEL = 151.9203 VDWAALS = -0.4964
- EELEC = -306.5394 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.466783 -1.140929 2.216142
- | RE_POSITION Moving by -1.011137 -0.957156 0.861115
- | RE_POSITION Moving by -0.911005 0.638517 -2.634052
- | RE_POSITION Moving by -0.381050 1.117735 0.306668
- | RE_POSITION Moving by -1.009559 -0.302191 0.492501
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 262.60 PRESS = 0.0
- Etot = -58.6855 EKtot = 25.0477 EPtot = -83.7332
- BOND = 7.7437 ANGLE = 21.7767 DIHED = 27.7282
- 1-4 NB = 8.0722 1-4 EEL = 146.1339 VDWAALS = 3.9866
- EELEC = -299.1745 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.965373 -3.448480 -1.250633
- | RE_POSITION Moving by 0.667851 -1.709008 -0.218620
- | RE_POSITION Moving by 1.082271 0.393379 0.390480
- | RE_POSITION Moving by -0.102230 -1.164084 -0.874536
- | RE_POSITION Moving by -1.892414 -2.396578 -2.776734
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 293.71 PRESS = 0.0
- Etot = -58.8721 EKtot = 28.0154 EPtot = -86.8874
- BOND = 7.8745 ANGLE = 21.5275 DIHED = 29.0265
- 1-4 NB = 5.7363 1-4 EEL = 150.2810 VDWAALS = 1.8942
- EELEC = -303.2275 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.072458 1.440798 -2.357629
- | RE_POSITION Moving by -1.829792 -0.665824 -0.644065
- | RE_POSITION Moving by -2.115919 1.622671 -0.479676
- | RE_POSITION Moving by -1.231767 0.463200 -0.924096
- | RE_POSITION Moving by -1.719509 1.788049 -4.067049
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 305.32 PRESS = 0.0
- Etot = -56.7345 EKtot = 29.1235 EPtot = -85.8580
- BOND = 8.0814 ANGLE = 22.5793 DIHED = 28.6664
- 1-4 NB = 6.5761 1-4 EEL = 144.4496 VDWAALS = -0.6592
- EELEC = -295.5516 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.669034 1.088951 -0.874885
- | RE_POSITION Moving by 0.956546 -0.470210 2.327028
- | RE_POSITION Moving by -0.003194 -0.769543 -0.477475
- | RE_POSITION Moving by 0.719382 0.157899 0.860446
- | RE_POSITION Moving by -0.185213 0.377683 -0.457855
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 235.14 PRESS = 0.0
- Etot = -65.8183 EKtot = 22.4287 EPtot = -88.2469
- BOND = 4.0702 ANGLE = 21.3274 DIHED = 31.3887
- 1-4 NB = 7.6485 1-4 EEL = 150.3858 VDWAALS = 4.4797
- EELEC = -307.5473 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.293198 0.132600 0.221704
- | RE_POSITION Moving by 2.395537 1.944859 1.774849
- | RE_POSITION Moving by 1.294526 2.240192 2.400126
- | RE_POSITION Moving by 3.111099 2.541141 0.899772
- | RE_POSITION Moving by -2.471257 -0.608601 -0.483856
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 335.34 PRESS = 0.0
- Etot = -57.1176 EKtot = 31.9869 EPtot = -89.1045
- BOND = 8.3632 ANGLE = 15.3368 DIHED = 30.0718
- 1-4 NB = 8.6773 1-4 EEL = 155.6221 VDWAALS = 0.5920
- EELEC = -307.7677 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.081356 -1.257102 -1.038602
- | RE_POSITION Moving by -2.648772 -1.081957 -0.688818
- | RE_POSITION Moving by -1.349786 -2.882460 0.171733
- | RE_POSITION Moving by 0.067788 0.922832 0.101236
- | RE_POSITION Moving by 0.102607 1.086684 -1.366924
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 309.17 PRESS = 0.0
- Etot = -57.0661 EKtot = 29.4907 EPtot = -86.5568
- BOND = 6.7038 ANGLE = 20.6762 DIHED = 28.2426
- 1-4 NB = 6.9169 1-4 EEL = 145.6873 VDWAALS = -2.6336
- EELEC = -292.1500 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.187826 -1.813139 -1.866210
- | RE_POSITION Moving by -2.699630 -0.980202 1.614590
- | RE_POSITION Moving by -2.012355 0.320286 -0.850602
- | RE_POSITION Moving by 1.192772 0.221194 -0.917350
- | RE_POSITION Moving by 2.314903 -0.667388 -1.581795
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 311.35 PRESS = 0.0
- Etot = -60.9191 EKtot = 29.6978 EPtot = -90.6169
- BOND = 5.3392 ANGLE = 15.8029 DIHED = 27.3826
- 1-4 NB = 6.2955 1-4 EEL = 153.5857 VDWAALS = -1.9817
- EELEC = -297.0411 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.351199 0.447012 -0.168697
- | RE_POSITION Moving by 0.528878 1.268500 -0.293618
- | RE_POSITION Moving by -0.205336 1.737650 -0.728446
- | RE_POSITION Moving by 1.095444 -1.605709 1.404018
- | RE_POSITION Moving by 0.978864 1.252410 -0.891949
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 270.25 PRESS = 0.0
- Etot = -59.4070 EKtot = 25.7781 EPtot = -85.1851
- BOND = 8.8031 ANGLE = 23.3677 DIHED = 32.8548
- 1-4 NB = 5.6433 1-4 EEL = 154.2242 VDWAALS = 6.7254
- EELEC = -316.8037 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.644119 1.735703 0.845149
- | RE_POSITION Moving by 0.419195 1.446839 1.960199
- | RE_POSITION Moving by -1.379830 0.178622 -1.447399
- | RE_POSITION Moving by -1.909091 0.661358 -1.620816
- | RE_POSITION Moving by 0.226150 0.735723 -1.372201
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 259.58 PRESS = 0.0
- Etot = -57.7040 EKtot = 24.7604 EPtot = -82.4643
- BOND = 7.5164 ANGLE = 23.4903 DIHED = 32.7591
- 1-4 NB = 6.1694 1-4 EEL = 152.5322 VDWAALS = 4.7526
- EELEC = -309.6844 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.556784 -0.777336 -1.080039
- | RE_POSITION Moving by -0.989768 -0.331626 -0.107960
- | RE_POSITION Moving by 1.946527 0.036012 -0.516570
- | RE_POSITION Moving by -0.256057 -0.240720 2.032464
- | RE_POSITION Moving by 0.867429 3.845484 1.656707
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 378.61 PRESS = 0.0
- Etot = -59.9641 EKtot = 36.1137 EPtot = -96.0779
- BOND = 3.9847 ANGLE = 13.0404 DIHED = 29.6423
- 1-4 NB = 6.4672 1-4 EEL = 145.0441 VDWAALS = 1.9253
- EELEC = -296.1818 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.023421 4.257849 -0.106983
- | RE_POSITION Moving by 1.296345 2.406454 0.703374
- | RE_POSITION Moving by -0.751513 -0.713818 0.208864
- | RE_POSITION Moving by -0.400672 1.138887 0.135414
- | RE_POSITION Moving by 0.944533 2.116379 0.218193
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 397.05 PRESS = 0.0
- Etot = -53.8629 EKtot = 37.8731 EPtot = -91.7360
- BOND = 4.6229 ANGLE = 20.2546 DIHED = 29.4028
- 1-4 NB = 4.3857 1-4 EEL = 149.5305 VDWAALS = 1.2816
- EELEC = -301.2140 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.613819 0.103408 -0.910106
- | RE_POSITION Moving by 0.881533 1.608457 -1.315276
- | RE_POSITION Moving by 0.735215 -0.464428 -3.866413
- | RE_POSITION Moving by -1.679991 -1.858330 0.247751
- | RE_POSITION Moving by -1.576871 -3.193076 -0.760371
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 253.64 PRESS = 0.0
- Etot = -71.8837 EKtot = 24.1934 EPtot = -96.0771
- BOND = 6.0773 ANGLE = 14.9235 DIHED = 27.6624
- 1-4 NB = 6.6373 1-4 EEL = 154.0586 VDWAALS = -2.4559
- EELEC = -302.9803 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.614438 1.424661 -0.243669
- | RE_POSITION Moving by -0.305722 -0.709504 0.821139
- | RE_POSITION Moving by -0.336720 -1.933922 0.125076
- | RE_POSITION Moving by -3.955358 -0.660414 -0.675335
- | RE_POSITION Moving by -2.019310 -1.490673 -2.317209
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 285.40 PRESS = 0.0
- Etot = -68.0864 EKtot = 27.2231 EPtot = -95.3095
- BOND = 6.4156 ANGLE = 15.6368 DIHED = 27.2085
- 1-4 NB = 5.5470 1-4 EEL = 155.9671 VDWAALS = -2.2617
- EELEC = -303.8227 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.078991 0.640947 0.001774
- | RE_POSITION Moving by 1.336589 -0.023296 0.734324
- | RE_POSITION Moving by -0.581217 0.721297 0.726514
- | RE_POSITION Moving by -0.600574 0.775020 0.980589
- | RE_POSITION Moving by 0.324527 0.337340 0.134731
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 252.77 PRESS = 0.0
- Etot = -64.6227 EKtot = 24.1108 EPtot = -88.7335
- BOND = 6.4320 ANGLE = 22.6597 DIHED = 28.1662
- 1-4 NB = 6.6575 1-4 EEL = 144.9968 VDWAALS = 4.0266
- EELEC = -301.6723 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.982622 1.121226 -2.292345
- | RE_POSITION Moving by -0.859149 0.717511 2.134757
- | RE_POSITION Moving by 1.334828 2.606390 -0.669637
- | RE_POSITION Moving by -1.128786 -0.322719 -0.156535
- | RE_POSITION Moving by 0.911903 2.080346 -1.144865
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 411.10 PRESS = 0.0
- Etot = -49.9995 EKtot = 39.2133 EPtot = -89.2128
- BOND = 8.4600 ANGLE = 19.0867 DIHED = 31.4343
- 1-4 NB = 6.3004 1-4 EEL = 148.3223 VDWAALS = 1.7092
- EELEC = -304.5256 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.097683 0.045700 -0.717139
- | RE_POSITION Moving by 0.081198 -0.497739 -0.881563
- | RE_POSITION Moving by -0.532426 -2.322347 0.880330
- | RE_POSITION Moving by 1.255818 0.593558 2.007675
- | RE_POSITION Moving by 0.159416 2.851441 -0.597679
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 324.90 PRESS = 0.0
- Etot = -57.4651 EKtot = 30.9907 EPtot = -88.4558
- BOND = 4.6704 ANGLE = 23.7562 DIHED = 29.9515
- 1-4 NB = 7.1570 1-4 EEL = 143.9246 VDWAALS = -0.2421
- EELEC = -297.6735 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.558186 -0.407892 -2.566536
- | RE_POSITION Moving by 1.513406 -0.589489 -1.023117
- | RE_POSITION Moving by 2.515593 -0.554906 -1.661902
- | RE_POSITION Moving by 2.330003 2.821683 -2.717374
- | RE_POSITION Moving by 0.000805 -1.289955 -2.380175
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 235.34 PRESS = 0.0
- Etot = -70.4720 EKtot = 22.4479 EPtot = -92.9199
- BOND = 6.5353 ANGLE = 15.6785 DIHED = 34.5920
- 1-4 NB = 6.6686 1-4 EEL = 151.7986 VDWAALS = -0.0582
- EELEC = -308.1348 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.314969 0.640827 -0.688357
- | RE_POSITION Moving by 3.700946 -0.019678 0.970785
- | RE_POSITION Moving by 2.415344 2.401132 2.125667
- | RE_POSITION Moving by -0.646897 0.683793 0.271233
- | RE_POSITION Moving by 1.286544 2.080923 1.558058
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 366.72 PRESS = 0.0
- Etot = -45.8980 EKtot = 34.9794 EPtot = -80.8773
- BOND = 4.5679 ANGLE = 25.7003 DIHED = 36.4607
- 1-4 NB = 8.6408 1-4 EEL = 154.4458 VDWAALS = 1.9223
- EELEC = -312.6151 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.581479 0.207464 -0.727981
- | RE_POSITION Moving by 0.766676 0.744240 2.771933
- | RE_POSITION Moving by 1.289221 2.404437 2.431084
- | RE_POSITION Moving by -0.946253 -0.531308 2.379681
- | RE_POSITION Moving by 1.362598 0.216054 -1.447538
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 320.01 PRESS = 0.0
- Etot = -52.0274 EKtot = 30.5241 EPtot = -82.5515
- BOND = 6.1803 ANGLE = 24.0143 DIHED = 35.3641
- 1-4 NB = 7.4355 1-4 EEL = 148.8537 VDWAALS = -0.7487
- EELEC = -303.6508 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.496719 -1.889897 -1.290397
- | RE_POSITION Moving by 1.866538 0.265558 1.100241
- | RE_POSITION Moving by -0.382615 0.725852 1.080901
- | RE_POSITION Moving by -0.646363 0.197154 0.985272
- | RE_POSITION Moving by -3.007258 -1.029377 -2.477957
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 287.10 PRESS = 0.0
- Etot = -56.1935 EKtot = 27.3848 EPtot = -83.5783
- BOND = 6.6220 ANGLE = 23.0770 DIHED = 31.9395
- 1-4 NB = 7.0606 1-4 EEL = 151.6788 VDWAALS = -1.3127
- EELEC = -302.6435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.674152 -1.084245 -3.197390
- | RE_POSITION Moving by -1.203833 -2.648536 0.085423
- | RE_POSITION Moving by 1.911941 -0.048603 -0.154071
- | RE_POSITION Moving by 1.513751 -2.527082 -0.248502
- | RE_POSITION Moving by 1.245625 -1.028698 1.974264
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 315.01 PRESS = 0.0
- Etot = -60.8534 EKtot = 30.0477 EPtot = -90.9012
- BOND = 7.6246 ANGLE = 17.0050 DIHED = 28.5059
- 1-4 NB = 5.9056 1-4 EEL = 152.0867 VDWAALS = -1.1623
- EELEC = -300.8666 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.887195 -1.783772 0.799033
- | RE_POSITION Moving by -1.430638 -0.250907 0.915793
- | RE_POSITION Moving by -2.812533 0.415687 -1.044766
- | RE_POSITION Moving by -1.744257 1.763354 1.298954
- | RE_POSITION Moving by -0.784969 0.948528 1.443519
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 307.17 PRESS = 0.0
- Etot = -62.2863 EKtot = 29.2992 EPtot = -91.5855
- BOND = 6.0060 ANGLE = 17.8486 DIHED = 30.1482
- 1-4 NB = 7.4678 1-4 EEL = 149.2032 VDWAALS = -1.8513
- EELEC = -300.4079 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.498227 -0.039424 -1.479702
- | RE_POSITION Moving by 1.566915 1.775855 -2.400917
- | RE_POSITION Moving by 0.849885 -0.431923 0.552955
- | RE_POSITION Moving by -1.734642 0.430332 0.315314
- | RE_POSITION Moving by 1.849956 0.555223 -2.385111
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 297.39 PRESS = 0.0
- Etot = -64.1818 EKtot = 28.3663 EPtot = -92.5481
- BOND = 7.2686 ANGLE = 17.2941 DIHED = 26.4361
- 1-4 NB = 8.8422 1-4 EEL = 153.2231 VDWAALS = 2.1314
- EELEC = -307.7436 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.773182 0.920803 -0.853444
- | RE_POSITION Moving by 1.231992 -1.114494 -2.384731
- | RE_POSITION Moving by -1.535723 2.858865 0.613093
- | RE_POSITION Moving by 0.630688 1.525877 0.972438
- | RE_POSITION Moving by 1.315280 1.206541 0.685365
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 281.21 PRESS = 0.0
- Etot = -63.7861 EKtot = 26.8237 EPtot = -90.6099
- BOND = 5.3746 ANGLE = 17.0679 DIHED = 32.7656
- 1-4 NB = 6.4998 1-4 EEL = 148.0063 VDWAALS = 5.0919
- EELEC = -305.4160 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.436116 0.429018 -0.930092
- | RE_POSITION Moving by -1.071328 3.736036 -1.524026
- | RE_POSITION Moving by 0.817352 0.653900 0.738211
- | RE_POSITION Moving by 0.495107 -0.164334 -0.339479
- | RE_POSITION Moving by 0.481899 -1.764500 -1.647858
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 345.54 PRESS = 0.0
- Etot = -46.4440 EKtot = 32.9592 EPtot = -79.4031
- BOND = 11.7686 ANGLE = 18.7352 DIHED = 34.2102
- 1-4 NB = 7.6333 1-4 EEL = 148.7532 VDWAALS = -0.7091
- EELEC = -299.7945 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.651027 -2.198163 -1.142416
- | RE_POSITION Moving by 0.999541 1.939108 1.488794
- | RE_POSITION Moving by -2.229357 1.275377 -2.185888
- | RE_POSITION Moving by -0.396795 0.766141 1.291131
- | RE_POSITION Moving by 1.575578 1.031225 1.926072
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 305.60 PRESS = 0.0
- Etot = -64.0104 EKtot = 29.1498 EPtot = -93.1602
- BOND = 7.2212 ANGLE = 19.0366 DIHED = 29.9614
- 1-4 NB = 5.5269 1-4 EEL = 146.4276 VDWAALS = 0.4652
- EELEC = -301.7990 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.280494 -0.048348 -0.914813
- | RE_POSITION Moving by 1.040710 2.093972 -2.099792
- | RE_POSITION Moving by 2.207412 -0.383881 -2.630149
- | RE_POSITION Moving by 0.313149 -0.890795 -1.246396
- | RE_POSITION Moving by -0.275651 0.074722 1.736474
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 210.36 PRESS = 0.0
- Etot = -80.1518 EKtot = 20.0656 EPtot = -100.2174
- BOND = 6.2938 ANGLE = 9.4921 DIHED = 28.0167
- 1-4 NB = 6.6361 1-4 EEL = 149.3398 VDWAALS = -2.4169
- EELEC = -297.5790 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.492144 1.601590 -2.372460
- | RE_POSITION Moving by -1.028431 1.663108 0.582082
- | RE_POSITION Moving by -0.857019 -0.688650 0.043200
- | RE_POSITION Moving by -2.425590 0.919415 -2.453973
- | RE_POSITION Moving by -0.585370 -0.849555 2.041777
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 286.02 PRESS = 0.0
- Etot = -51.5819 EKtot = 27.2825 EPtot = -78.8644
- BOND = 3.9655 ANGLE = 27.6951 DIHED = 27.0398
- 1-4 NB = 10.0383 1-4 EEL = 152.4033 VDWAALS = -0.4525
- EELEC = -299.5539 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.532679 -3.072720 -1.405172
- | RE_POSITION Moving by 1.483408 -0.360391 -1.576721
- | RE_POSITION Moving by 1.258635 -0.059635 -1.526958
- | RE_POSITION Moving by 1.358376 -1.885581 -0.276679
- | RE_POSITION Moving by 2.870469 1.708245 1.060709
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 313.60 PRESS = 0.0
- Etot = -63.8441 EKtot = 29.9125 EPtot = -93.7566
- BOND = 4.6682 ANGLE = 12.9119 DIHED = 31.8262
- 1-4 NB = 5.8843 1-4 EEL = 151.9443 VDWAALS = 5.3928
- EELEC = -306.3842 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.018990 0.843895 0.888592
- | RE_POSITION Moving by -0.864138 -1.205044 0.967687
- | RE_POSITION Moving by -0.646949 -0.914782 -1.343810
- | RE_POSITION Moving by -1.455250 -1.687686 1.476618
- | RE_POSITION Moving by 0.834001 -1.873570 1.877484
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 202.17 PRESS = 0.0
- Etot = -71.6928 EKtot = 19.2836 EPtot = -90.9764
- BOND = 4.5864 ANGLE = 19.4818 DIHED = 29.7843
- 1-4 NB = 6.8313 1-4 EEL = 146.6767 VDWAALS = 3.4885
- EELEC = -301.8254 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.262847 -1.071112 3.612802
- | RE_POSITION Moving by -0.869005 -2.397653 1.946147
- | RE_POSITION Moving by 1.329468 -1.439135 1.044923
- | RE_POSITION Moving by 1.429764 1.702783 2.033952
- | RE_POSITION Moving by -0.531852 3.170071 2.054546
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 286.92 PRESS = 0.0
- Etot = -65.0549 EKtot = 27.3684 EPtot = -92.4232
- BOND = 4.6642 ANGLE = 19.1320 DIHED = 28.4159
- 1-4 NB = 6.5257 1-4 EEL = 148.7602 VDWAALS = 1.0462
- EELEC = -300.9674 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.231808 3.101586 3.004336
- | RE_POSITION Moving by 0.007189 0.014372 0.021747
- | RE_POSITION Moving by -1.656913 -1.469600 1.101978
- | RE_POSITION Moving by -3.411475 -2.427243 2.853199
- | RE_POSITION Moving by -0.876601 -1.732490 3.136824
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 260.29 PRESS = 0.0
- Etot = -59.6176 EKtot = 24.8276 EPtot = -84.4452
- BOND = 4.7225 ANGLE = 24.7140 DIHED = 29.6390
- 1-4 NB = 8.1465 1-4 EEL = 148.1249 VDWAALS = 4.7587
- EELEC = -304.5508 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.850595 0.025187 0.489602
- | RE_POSITION Moving by 0.467089 2.452673 0.713074
- | RE_POSITION Moving by 1.088051 1.681559 1.227265
- | RE_POSITION Moving by 1.081148 1.339108 -0.435512
- | RE_POSITION Moving by -1.781638 -1.180418 1.107552
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 304.07 PRESS = 0.0
- Etot = -55.0993 EKtot = 29.0040 EPtot = -84.1033
- BOND = 7.0040 ANGLE = 23.1220 DIHED = 34.6452
- 1-4 NB = 8.3484 1-4 EEL = 158.5899 VDWAALS = 0.2771
- EELEC = -316.0899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.257400 -2.346006 1.971474
- | RE_POSITION Moving by -2.675718 -0.467530 0.126908
- | RE_POSITION Moving by -1.875322 -0.737002 2.283437
- | RE_POSITION Moving by -1.609343 -3.500894 0.669453
- | RE_POSITION Moving by -0.744691 -3.330893 -0.000990
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 230.47 PRESS = 0.0
- Etot = -59.0418 EKtot = 21.9834 EPtot = -81.0252
- BOND = 5.0750 ANGLE = 25.8425 DIHED = 30.2366
- 1-4 NB = 8.4842 1-4 EEL = 147.6085 VDWAALS = -0.9142
- EELEC = -297.3578 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.536850 2.371271 -0.697134
- | RE_POSITION Moving by 0.616032 0.513727 1.369893
- | RE_POSITION Moving by -2.213234 1.581576 -1.855725
- | RE_POSITION Moving by -1.653266 -1.092578 0.136484
- | RE_POSITION Moving by 1.199533 -0.285824 -1.258994
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 291.81 PRESS = 0.0
- Etot = -69.3146 EKtot = 27.8339 EPtot = -97.1485
- BOND = 3.8998 ANGLE = 15.0773 DIHED = 32.4383
- 1-4 NB = 7.7403 1-4 EEL = 154.4563 VDWAALS = 2.0961
- EELEC = -312.8566 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.893795 -2.939008 -0.029644
- | RE_POSITION Moving by 0.108648 -1.359088 1.243317
- | RE_POSITION Moving by -2.489113 0.249233 -1.751365
- | RE_POSITION Moving by -3.738964 -1.222222 -2.745149
- | RE_POSITION Moving by -0.966248 0.791233 0.400596
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 222.89 PRESS = 0.0
- Etot = -66.9998 EKtot = 21.2600 EPtot = -88.2598
- BOND = 4.8862 ANGLE = 24.1133 DIHED = 27.0670
- 1-4 NB = 8.0113 1-4 EEL = 146.3563 VDWAALS = -0.6413
- EELEC = -298.0524 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.140948 0.701336 -0.699481
- | RE_POSITION Moving by -1.700701 -2.286297 -1.643079
- | RE_POSITION Moving by 1.512126 -0.792373 1.327876
- | RE_POSITION Moving by 1.486656 -0.502215 -1.042029
- | RE_POSITION Moving by 0.652980 0.437046 1.029643
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 281.37 PRESS = 0.0
- Etot = -61.3616 EKtot = 26.8388 EPtot = -88.2004
- BOND = 4.7169 ANGLE = 16.0200 DIHED = 35.6085
- 1-4 NB = 8.7329 1-4 EEL = 154.6216 VDWAALS = -1.4882
- EELEC = -306.4121 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.157956 2.710102 -2.387852
- | RE_POSITION Moving by 0.568925 0.844230 -2.614801
- | RE_POSITION Moving by -0.972336 1.037264 0.458784
- | RE_POSITION Moving by 0.059323 -2.740767 3.025762
- | RE_POSITION Moving by 0.486529 -1.394677 3.550804
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 301.16 PRESS = 0.0
- Etot = -59.6687 EKtot = 28.7261 EPtot = -88.3948
- BOND = 6.2353 ANGLE = 20.6416 DIHED = 32.0173
- 1-4 NB = 7.3436 1-4 EEL = 148.8657 VDWAALS = -2.7471
- EELEC = -300.7513 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.370452 -0.582420 0.949769
- | RE_POSITION Moving by 0.103596 -2.505961 -0.192932
- | RE_POSITION Moving by 0.791409 -0.507744 -1.645364
- | RE_POSITION Moving by -1.355879 1.304097 -1.055011
- | RE_POSITION Moving by -0.588573 -1.010625 -1.476857
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 311.52 PRESS = 0.0
- Etot = -59.0244 EKtot = 29.7148 EPtot = -88.7392
- BOND = 7.7296 ANGLE = 20.2988 DIHED = 32.9838
- 1-4 NB = 6.0958 1-4 EEL = 147.7550 VDWAALS = 3.5142
- EELEC = -307.1163 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.771879 -1.747694 0.770354
- | RE_POSITION Moving by 1.185852 -0.013469 1.885520
- | RE_POSITION Moving by -0.055083 0.608414 0.119266
- | RE_POSITION Moving by -0.341954 2.946466 -0.057527
- | RE_POSITION Moving by -2.736243 2.445046 -2.574332
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 367.16 PRESS = 0.0
- Etot = -42.3339 EKtot = 35.0218 EPtot = -77.3557
- BOND = 10.3599 ANGLE = 27.9882 DIHED = 30.4647
- 1-4 NB = 6.7685 1-4 EEL = 155.5210 VDWAALS = 2.0657
- EELEC = -310.5239 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- A V E R A G E S O V E R 1000000 S T E P S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 302.33 PRESS = 0.0
- Etot = -58.6719 EKtot = 28.8383 EPtot = -87.5102
- BOND = 6.2283 ANGLE = 20.5419 DIHED = 30.8487
- 1-4 NB = 6.9998 1-4 EEL = 148.6404 VDWAALS = 1.3582
- EELEC = -302.1275 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- R M S F L U C T U A T I O N S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 44.09 PRESS = 0.0
- Etot = 6.4235 EKtot = 4.2059 EPtot = 4.8536
- BOND = 2.0923 ANGLE = 3.6984 DIHED = 2.4958
- 1-4 NB = 1.2505 1-4 EEL = 4.9722 VDWAALS = 2.5231
- EELEC = 7.1624 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.49% of List )
- | Other 0.11 (99.51% of List )
- | List time 0.11 ( 0.16% of Nonbo)
- | Short_ene time 62.88 (98.60% of Direc)
- | Other 0.90 ( 1.40% of Direc)
- | Direct Ewald time 63.77 (94.02% of Ewald)
- | Force Adjust 0.11 ( 0.16% of Ewald)
- | Virial junk 0.11 ( 0.17% of Ewald)
- | Start synchronizatio 0.07 ( 0.11% of Ewald)
- | Other 3.76 ( 5.54% of Ewald)
- | Ewald time 67.83 (99.39% of Nonbo)
- | IPS excludes 0.05 ( 0.07% of Nonbo)
- | Other 0.26 ( 0.38% of Nonbo)
- | Nonbond force 68.25 (64.03% of Force)
- | Bond/Angle/Dihedral 37.87 (35.53% of Force)
- | Other 0.46 ( 0.43% of Force)
- | Force time 106.58 (80.61% of Runmd)
- | Shake time 2.11 ( 1.60% of Runmd)
- | Verlet update time 23.13 (17.49% of Runmd)
- | Other 0.40 ( 0.30% of Runmd)
- | Runmd Time 132.22 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 132.23 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 155
- | Highest istack allocated: 31
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 132.22 Per Step(ms) = 0.13
- | ns/day = 1306.87 seconds/ns = 66.11
- | -----------------------------------------------------
- | Job began at 03:27:01.506 on 09/22/2020
- | Setup done at 03:27:01.514 on 09/22/2020
- | Run done at 03:29:13.738 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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