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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 05:37:33
- | Executable path: sander
- | Working directory: /home/sebastian/all/15-R2
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACPRO-R2.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACPRO-R2.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACPRO-R2.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 = 32.277
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 05:37:31
- NATOM = 37 NTYPES = 8 NBONH = 19 MBONA = 18
- NTHETH = 44 MTHETA = 25 NPHIH = 72 MPHIA = 60
- NHPARM = 0 NPARM = 0 NNB = 200 NRES = 3
- NBONA = 18 NTHETA = 25 NPHIA = 60 NUMBND = 15
- NUMANG = 32 NPTRA = 27 NATYP = 11 NPHB = 0
- IFBOX = 0 NMXRS = 15 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506083
- | Hollerith 116
- | Integer 27481
- | Max Pairs 666
- | nblistReal 444
- | nblist Int 1012898
- | Total 8024 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = -0.00000000
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 92.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 92. NUM_NOSHAKE = 0 CORRECTED RNDFP = 92.
- | TOTAL # of degrees of freedom (RNDF) = 92.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 467
- | TOTAL SIZE OF NONBOND LIST = 467
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 369.94 PRESS = 0.0
- Etot = 26.0143 EKtot = 33.8162 EPtot = -7.8019
- BOND = 0.7623 ANGLE = 6.6364 DIHED = 22.6093
- 1-4 NB = 7.5533 1-4 EEL = 191.8007 VDWAALS = -4.5428
- EELEC = -232.6211 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.871014 -0.167599 -2.416727
- | RE_POSITION Moving by 0.070651 -1.939776 0.685052
- | RE_POSITION Moving by 1.228619 0.241735 0.043728
- | RE_POSITION Moving by -0.879739 1.695512 -1.350353
- | RE_POSITION Moving by -0.593053 -1.215521 -2.707143
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 336.75 PRESS = 0.0
- Etot = -23.4893 EKtot = 30.7826 EPtot = -54.2719
- BOND = 7.0105 ANGLE = 20.3966 DIHED = 26.5387
- 1-4 NB = 5.8745 1-4 EEL = 181.4537 VDWAALS = 3.0713
- EELEC = -298.6171 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.062185 -1.887263 -2.482303
- | RE_POSITION Moving by 1.552512 -0.460239 0.541871
- | RE_POSITION Moving by 1.271708 1.518393 0.817293
- | RE_POSITION Moving by -1.918301 -2.393498 -0.414655
- | RE_POSITION Moving by -1.015942 -1.857390 -2.555285
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 306.02 PRESS = 0.0
- Etot = -28.4553 EKtot = 27.9734 EPtot = -56.4287
- BOND = 5.7991 ANGLE = 25.4305 DIHED = 26.1894
- 1-4 NB = 5.4913 1-4 EEL = 181.2837 VDWAALS = 0.7697
- EELEC = -301.3925 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.945411 -0.342618 0.099424
- | RE_POSITION Moving by -0.195601 0.287216 -0.370124
- | RE_POSITION Moving by 0.885667 -0.513532 0.356633
- | RE_POSITION Moving by -0.145890 2.106273 0.334782
- | RE_POSITION Moving by 1.079197 3.849795 -0.418226
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 331.56 PRESS = 0.0
- Etot = -23.5212 EKtot = 30.3077 EPtot = -53.8289
- BOND = 7.4668 ANGLE = 19.9000 DIHED = 28.5673
- 1-4 NB = 5.6933 1-4 EEL = 182.3260 VDWAALS = 3.7847
- EELEC = -301.5669 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.623214 2.271619 -2.026281
- | RE_POSITION Moving by 0.532244 -0.158513 0.570622
- | RE_POSITION Moving by 0.494886 2.026151 -0.191169
- | RE_POSITION Moving by 0.302075 1.646255 -3.094884
- | RE_POSITION Moving by -0.316702 0.528903 -2.818799
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 288.03 PRESS = 0.0
- Etot = -25.0230 EKtot = 26.3292 EPtot = -51.3523
- BOND = 8.5019 ANGLE = 24.3760 DIHED = 25.5108
- 1-4 NB = 4.0381 1-4 EEL = 190.4937 VDWAALS = -0.4184
- EELEC = -303.8544 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.477683 0.619529 1.397180
- | RE_POSITION Moving by -0.145856 0.712718 0.273960
- | RE_POSITION Moving by 0.342753 0.995223 -1.200491
- | RE_POSITION Moving by 0.460842 0.269811 1.840769
- | RE_POSITION Moving by 1.291993 3.036083 0.544049
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 276.68 PRESS = 0.0
- Etot = -34.6342 EKtot = 25.2917 EPtot = -59.9259
- BOND = 5.5802 ANGLE = 22.0757 DIHED = 23.7627
- 1-4 NB = 5.2972 1-4 EEL = 180.4512 VDWAALS = 4.2430
- EELEC = -301.3359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.120802 -1.745109 -0.420892
- | RE_POSITION Moving by 0.440455 -0.131944 1.271725
- | RE_POSITION Moving by 0.855627 -0.918678 0.122144
- | RE_POSITION Moving by 0.862642 -0.278105 0.430935
- | RE_POSITION Moving by 2.522408 1.313986 -4.115248
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 324.11 PRESS = 0.0
- Etot = -15.0055 EKtot = 29.6272 EPtot = -44.6327
- BOND = 10.6598 ANGLE = 24.6509 DIHED = 24.1855
- 1-4 NB = 5.8952 1-4 EEL = 182.8455 VDWAALS = 3.3243
- EELEC = -296.1939 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.921207 2.691582 -0.268992
- | RE_POSITION Moving by 0.239464 0.206958 3.651496
- | RE_POSITION Moving by -0.593037 -1.163993 -1.657551
- | RE_POSITION Moving by 0.260880 2.608970 0.749943
- | RE_POSITION Moving by -0.088294 -1.288606 2.563089
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 267.53 PRESS = 0.0
- Etot = -35.6354 EKtot = 24.4551 EPtot = -60.0905
- BOND = 7.2481 ANGLE = 19.0576 DIHED = 22.9570
- 1-4 NB = 4.5777 1-4 EEL = 181.1635 VDWAALS = 1.2155
- EELEC = -296.3100 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.409933 0.774977 1.549060
- | RE_POSITION Moving by 0.738387 -2.272232 -0.801613
- | RE_POSITION Moving by -0.390387 -0.702693 1.164441
- | RE_POSITION Moving by -1.042721 0.546290 0.147043
- | RE_POSITION Moving by 2.248007 0.591727 0.487695
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 311.40 PRESS = 0.0
- Etot = -30.2212 EKtot = 28.4656 EPtot = -58.6869
- BOND = 2.4807 ANGLE = 23.1880 DIHED = 26.3307
- 1-4 NB = 6.5315 1-4 EEL = 180.9594 VDWAALS = 2.3530
- EELEC = -300.5303 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.373865 0.478471 -0.371260
- | RE_POSITION Moving by 2.072174 -1.628106 2.410207
- | RE_POSITION Moving by 2.992238 -0.945809 -2.137139
- | RE_POSITION Moving by -2.856443 2.444973 2.037627
- | RE_POSITION Moving by -0.843074 -1.478710 1.740201
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 263.40 PRESS = 0.0
- Etot = -29.8731 EKtot = 24.0781 EPtot = -53.9511
- BOND = 4.6681 ANGLE = 21.9447 DIHED = 29.5946
- 1-4 NB = 4.6037 1-4 EEL = 181.1518 VDWAALS = 1.1229
- EELEC = -297.0368 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.134106 0.343149 0.509586
- | RE_POSITION Moving by 0.078288 1.799738 0.457332
- | RE_POSITION Moving by -1.258052 -0.887459 -1.513043
- | RE_POSITION Moving by -0.059362 0.248049 2.461415
- | RE_POSITION Moving by 2.850540 0.422010 2.194533
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 279.74 PRESS = 0.0
- Etot = -24.5447 EKtot = 25.5715 EPtot = -50.1162
- BOND = 8.8692 ANGLE = 24.9241 DIHED = 26.8773
- 1-4 NB = 5.5963 1-4 EEL = 183.2725 VDWAALS = -2.0128
- EELEC = -297.6428 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.556937 2.704897 -0.967193
- | RE_POSITION Moving by -0.332407 -3.097019 -0.144596
- | RE_POSITION Moving by -1.343454 -1.078150 0.579211
- | RE_POSITION Moving by -1.782696 0.852401 2.892519
- | RE_POSITION Moving by -1.491532 0.974090 3.147462
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 269.96 PRESS = 0.0
- Etot = -27.2707 EKtot = 24.6772 EPtot = -51.9478
- BOND = 3.6688 ANGLE = 27.6637 DIHED = 24.4840
- 1-4 NB = 5.9811 1-4 EEL = 181.2838 VDWAALS = 8.5924
- EELEC = -303.6217 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.628341 0.111074 -1.596208
- | RE_POSITION Moving by 0.147052 -1.209494 -2.286244
- | RE_POSITION Moving by 0.464278 -0.923091 -0.176194
- | RE_POSITION Moving by -0.477368 1.784958 0.308865
- | RE_POSITION Moving by 1.362370 1.137442 0.691912
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 318.27 PRESS = 0.0
- Etot = -18.0114 EKtot = 29.0936 EPtot = -47.1050
- BOND = 6.1428 ANGLE = 29.4325 DIHED = 26.6497
- 1-4 NB = 7.2281 1-4 EEL = 190.4524 VDWAALS = 0.1446
- EELEC = -307.1550 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.602485 0.808129 3.284443
- | RE_POSITION Moving by 0.388594 0.985341 -0.154720
- | RE_POSITION Moving by 1.940859 -2.113414 -0.384152
- | RE_POSITION Moving by 0.365785 -4.516628 -3.251520
- | RE_POSITION Moving by 0.902290 1.063538 -0.590524
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 263.95 PRESS = 0.0
- Etot = -23.3197 EKtot = 24.1281 EPtot = -47.4478
- BOND = 7.3431 ANGLE = 24.5290 DIHED = 28.4676
- 1-4 NB = 4.8134 1-4 EEL = 180.9962 VDWAALS = 0.6387
- EELEC = -294.2358 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.908369 1.108773 -2.192804
- | RE_POSITION Moving by -2.666772 0.603472 -1.081585
- | RE_POSITION Moving by -2.663519 -3.766055 -2.825165
- | RE_POSITION Moving by -2.009393 0.244319 0.630941
- | RE_POSITION Moving by -1.301802 -0.076061 -0.322578
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 336.35 PRESS = 0.0
- Etot = -20.9003 EKtot = 30.7462 EPtot = -51.6465
- BOND = 6.6169 ANGLE = 24.3805 DIHED = 24.6065
- 1-4 NB = 5.3927 1-4 EEL = 180.7402 VDWAALS = 4.6956
- EELEC = -298.0790 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.125419 -1.033626 0.352178
- | RE_POSITION Moving by -1.820180 0.721153 0.174151
- | RE_POSITION Moving by 0.625546 -5.109022 -0.771292
- | RE_POSITION Moving by 0.399433 -1.790001 -3.512843
- | RE_POSITION Moving by 0.192416 0.726358 -0.528989
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 339.23 PRESS = 0.0
- Etot = -25.3755 EKtot = 31.0091 EPtot = -56.3845
- BOND = 6.3046 ANGLE = 24.8830 DIHED = 23.4431
- 1-4 NB = 6.4049 1-4 EEL = 182.3484 VDWAALS = -0.7419
- EELEC = -299.0266 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.883229 0.561105 -0.491271
- | RE_POSITION Moving by 1.562310 -2.827039 0.921186
- | RE_POSITION Moving by -1.144901 0.005754 2.739814
- | RE_POSITION Moving by 0.767560 2.083753 -0.458915
- | RE_POSITION Moving by -0.004873 2.259400 1.297788
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 274.88 PRESS = 0.0
- Etot = -23.9044 EKtot = 25.1270 EPtot = -49.0314
- BOND = 7.5205 ANGLE = 26.3159 DIHED = 23.3777
- 1-4 NB = 5.9268 1-4 EEL = 182.7935 VDWAALS = 1.0905
- EELEC = -296.0564 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.394632 2.080089 0.263482
- | RE_POSITION Moving by -1.716324 -0.295369 -0.909192
- | RE_POSITION Moving by 1.718846 0.425784 -0.636200
- | RE_POSITION Moving by 0.652727 2.245002 -0.466278
- | RE_POSITION Moving by -0.672618 0.292714 -0.962920
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 318.73 PRESS = 0.0
- Etot = -19.2634 EKtot = 29.1350 EPtot = -48.3984
- BOND = 7.8610 ANGLE = 25.9724 DIHED = 27.4823
- 1-4 NB = 4.0488 1-4 EEL = 178.6136 VDWAALS = 0.9942
- EELEC = -293.3707 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.198720 0.107347 -1.403028
- | RE_POSITION Moving by 0.147891 -0.635960 -1.050835
- | RE_POSITION Moving by 0.810775 0.381938 0.938430
- | RE_POSITION Moving by -1.036505 -0.116138 -0.423137
- | RE_POSITION Moving by 3.602985 -1.358331 0.513379
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 274.05 PRESS = 0.0
- Etot = -32.4206 EKtot = 25.0513 EPtot = -57.4720
- BOND = 6.3790 ANGLE = 20.1553 DIHED = 25.9360
- 1-4 NB = 3.6065 1-4 EEL = 183.3658 VDWAALS = 1.4968
- EELEC = -298.4113 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.456910 -0.862036 -1.743404
- | RE_POSITION Moving by -0.164788 1.620018 0.775086
- | RE_POSITION Moving by -1.300692 0.849134 0.903236
- | RE_POSITION Moving by 1.363544 1.034103 0.476409
- | RE_POSITION Moving by 1.036771 1.210629 -0.293765
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 337.55 PRESS = 0.0
- Etot = -21.5024 EKtot = 30.8556 EPtot = -52.3580
- BOND = 10.5730 ANGLE = 21.6837 DIHED = 26.6046
- 1-4 NB = 4.7267 1-4 EEL = 179.3636 VDWAALS = 2.8185
- EELEC = -298.1281 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.978364 1.572821 -0.087603
- | RE_POSITION Moving by 1.345779 2.236347 -0.291659
- | RE_POSITION Moving by -1.781978 -1.195171 -0.848092
- | RE_POSITION Moving by -0.783030 1.358236 -0.071618
- | RE_POSITION Moving by -0.392090 -2.588791 -0.955432
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 347.62 PRESS = 0.0
- Etot = -16.2649 EKtot = 31.7765 EPtot = -48.0414
- BOND = 7.4103 ANGLE = 27.8257 DIHED = 24.9439
- 1-4 NB = 4.2037 1-4 EEL = 179.5129 VDWAALS = 2.0368
- EELEC = -293.9746 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.041049 -1.782874 2.415372
- | RE_POSITION Moving by 0.306491 0.032565 -1.173049
- | RE_POSITION Moving by -3.499727 -1.622632 0.461165
- | RE_POSITION Moving by -3.985136 -1.881544 -0.780739
- | RE_POSITION Moving by -0.976454 -0.648544 -0.394122
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 309.68 PRESS = 0.0
- Etot = -22.2262 EKtot = 28.3077 EPtot = -50.5340
- BOND = 7.2171 ANGLE = 31.7873 DIHED = 22.1142
- 1-4 NB = 3.0377 1-4 EEL = 178.8213 VDWAALS = 1.2809
- EELEC = -294.7924 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.226246 -0.735800 -3.436666
- | RE_POSITION Moving by -0.135001 0.699315 -0.464368
- | RE_POSITION Moving by -1.160556 -0.159200 -0.445972
- | RE_POSITION Moving by 0.119722 1.583137 -0.180059
- | RE_POSITION Moving by 2.250949 0.065407 1.632329
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 348.35 PRESS = 0.0
- Etot = -20.4454 EKtot = 31.8432 EPtot = -52.2886
- BOND = 5.7828 ANGLE = 30.3284 DIHED = 25.1660
- 1-4 NB = 4.0593 1-4 EEL = 181.7109 VDWAALS = 2.3382
- EELEC = -301.6741 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.754327 -0.950543 0.065057
- | RE_POSITION Moving by -0.798337 1.800493 -1.744980
- | RE_POSITION Moving by -0.560627 1.013557 1.501695
- | RE_POSITION Moving by -0.088380 1.308569 -0.013496
- | RE_POSITION Moving by -0.589201 0.249693 -0.583934
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 304.40 PRESS = 0.0
- Etot = -15.9824 EKtot = 27.8254 EPtot = -43.8079
- BOND = 11.8633 ANGLE = 26.8542 DIHED = 23.9552
- 1-4 NB = 4.8282 1-4 EEL = 177.3528 VDWAALS = 1.8537
- EELEC = -290.5154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.326092 -1.499660 -1.982163
- | RE_POSITION Moving by 0.737845 2.307507 1.398052
- | RE_POSITION Moving by -0.618895 -2.463058 -0.665272
- | RE_POSITION Moving by 0.614054 0.237977 -0.328515
- | RE_POSITION Moving by -0.933778 -0.716627 0.190585
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 373.08 PRESS = 0.0
- Etot = -8.7231 EKtot = 34.1037 EPtot = -42.8269
- BOND = 11.5172 ANGLE = 32.2700 DIHED = 25.1478
- 1-4 NB = 4.7436 1-4 EEL = 185.3117 VDWAALS = -0.7884
- EELEC = -301.0288 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.151573 1.110644 0.617388
- | RE_POSITION Moving by 4.609645 -0.393842 -1.364560
- | RE_POSITION Moving by 2.327424 0.565652 -1.481759
- | RE_POSITION Moving by -2.315743 0.272467 -0.559490
- | RE_POSITION Moving by -0.308708 1.033083 -0.921344
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 359.00 PRESS = 0.0
- Etot = -22.2887 EKtot = 32.8161 EPtot = -55.1048
- BOND = 7.8905 ANGLE = 21.5282 DIHED = 25.1115
- 1-4 NB = 5.1105 1-4 EEL = 187.1070 VDWAALS = -0.9586
- EELEC = -300.8940 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.164647 2.846469 -0.380684
- | RE_POSITION Moving by 0.464600 -1.889410 -2.034613
- | RE_POSITION Moving by 0.288590 -2.618682 0.204136
- | RE_POSITION Moving by -0.784684 0.052822 1.149610
- | RE_POSITION Moving by 0.518910 -0.995448 -0.020565
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 247.18 PRESS = 0.0
- Etot = -34.8847 EKtot = 22.5947 EPtot = -57.4795
- BOND = 5.4383 ANGLE = 23.4151 DIHED = 21.5301
- 1-4 NB = 6.5930 1-4 EEL = 178.9436 VDWAALS = 3.9864
- EELEC = -297.3859 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.282317 2.422425 0.712012
- | RE_POSITION Moving by -0.764188 -0.335405 2.842965
- | RE_POSITION Moving by -2.904559 0.626095 0.563475
- | RE_POSITION Moving by 2.937526 1.543659 1.205555
- | RE_POSITION Moving by -0.032892 -0.999933 1.259174
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 327.20 PRESS = 0.0
- Etot = -23.2984 EKtot = 29.9094 EPtot = -53.2079
- BOND = 10.0202 ANGLE = 23.9823 DIHED = 24.4361
- 1-4 NB = 3.3288 1-4 EEL = 186.1745 VDWAALS = 5.1544
- EELEC = -306.3043 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.123361 1.265506 0.957378
- | RE_POSITION Moving by 1.271565 0.247070 -1.942789
- | RE_POSITION Moving by -0.109561 -0.296771 0.643787
- | RE_POSITION Moving by -2.413951 0.248276 0.696172
- | RE_POSITION Moving by -1.123079 -0.621781 -0.316561
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 397.32 PRESS = 0.0
- Etot = -21.2651 EKtot = 36.3197 EPtot = -57.5849
- BOND = 6.3551 ANGLE = 25.0798 DIHED = 24.9539
- 1-4 NB = 4.9423 1-4 EEL = 181.8971 VDWAALS = 5.5270
- EELEC = -306.3400 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.470583 1.564890 -0.281005
- | RE_POSITION Moving by -1.877080 0.197246 2.174993
- | RE_POSITION Moving by -0.289308 -0.159658 0.808445
- | RE_POSITION Moving by -1.000016 -0.898935 -1.847921
- | RE_POSITION Moving by -1.351474 0.654752 -0.495139
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 228.36 PRESS = 0.0
- Etot = -30.0685 EKtot = 20.8745 EPtot = -50.9431
- BOND = 9.8887 ANGLE = 21.5080 DIHED = 27.7618
- 1-4 NB = 6.6520 1-4 EEL = 178.5389 VDWAALS = 6.7306
- EELEC = -302.0232 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.049870 -1.475560 0.299957
- | RE_POSITION Moving by 1.796560 0.057183 -0.940117
- | RE_POSITION Moving by -0.931306 -1.579314 0.730857
- | RE_POSITION Moving by -0.184150 -1.588633 -2.054798
- | RE_POSITION Moving by 0.007716 1.563028 0.800605
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 275.79 PRESS = 0.0
- Etot = -22.5274 EKtot = 25.2106 EPtot = -47.7380
- BOND = 6.9716 ANGLE = 28.8570 DIHED = 27.2098
- 1-4 NB = 5.1153 1-4 EEL = 185.0338 VDWAALS = 3.1980
- EELEC = -304.1234 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.927892 -0.776134 -0.539549
- | RE_POSITION Moving by 0.037637 -0.481233 0.956700
- | RE_POSITION Moving by -1.471490 -0.419551 0.320273
- | RE_POSITION Moving by 0.572910 1.044111 -0.649022
- | RE_POSITION Moving by 2.237131 3.312207 -2.892116
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 316.62 PRESS = 0.0
- Etot = -21.8999 EKtot = 28.9423 EPtot = -50.8422
- BOND = 9.8039 ANGLE = 23.7982 DIHED = 23.3824
- 1-4 NB = 5.9008 1-4 EEL = 178.2585 VDWAALS = 4.5136
- EELEC = -296.4995 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.442682 1.723832 -3.191297
- | RE_POSITION Moving by 1.015115 -2.311562 -0.152618
- | RE_POSITION Moving by -1.079600 -1.929221 -0.726446
- | RE_POSITION Moving by -0.044298 -1.000483 0.349048
- | RE_POSITION Moving by 1.820322 -2.924758 -0.011719
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 316.98 PRESS = 0.0
- Etot = -29.7456 EKtot = 28.9750 EPtot = -58.7205
- BOND = 4.4094 ANGLE = 21.9699 DIHED = 26.6096
- 1-4 NB = 4.4317 1-4 EEL = 185.8478 VDWAALS = 1.0906
- EELEC = -303.0796 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.934909 -1.516736 -0.709678
- | RE_POSITION Moving by -1.403020 0.219853 2.118649
- | RE_POSITION Moving by -3.303804 -2.235897 3.053052
- | RE_POSITION Moving by -3.097220 -0.735336 -0.151195
- | RE_POSITION Moving by -3.053999 0.973546 0.455198
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 292.09 PRESS = 0.0
- Etot = -32.7541 EKtot = 26.6998 EPtot = -59.4539
- BOND = 6.5341 ANGLE = 16.4858 DIHED = 27.2092
- 1-4 NB = 5.1235 1-4 EEL = 178.3172 VDWAALS = 3.3813
- EELEC = -296.5050 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.179140 -1.601116 1.863093
- | RE_POSITION Moving by 0.374843 1.550041 -0.939167
- | RE_POSITION Moving by 2.647501 -3.935661 -1.252181
- | RE_POSITION Moving by 1.344470 1.534085 0.218762
- | RE_POSITION Moving by -1.934712 -1.053122 -0.118067
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 292.33 PRESS = 0.0
- Etot = -24.4535 EKtot = 26.7219 EPtot = -51.1754
- BOND = 6.3466 ANGLE = 27.8898 DIHED = 29.2689
- 1-4 NB = 3.5404 1-4 EEL = 179.6585 VDWAALS = 0.4511
- EELEC = -298.3307 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.376456 -1.563385 0.047777
- | RE_POSITION Moving by 0.505935 -1.422978 0.608499
- | RE_POSITION Moving by 1.510717 -0.106203 0.514953
- | RE_POSITION Moving by -0.571510 2.920686 -0.361136
- | RE_POSITION Moving by 0.683082 0.628112 -0.759610
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 367.00 PRESS = 0.0
- Etot = -25.7394 EKtot = 33.5477 EPtot = -59.2870
- BOND = 6.2442 ANGLE = 15.7523 DIHED = 25.8308
- 1-4 NB = 5.5039 1-4 EEL = 182.5245 VDWAALS = 4.1520
- EELEC = -299.2949 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.913754 1.495005 -1.391289
- | RE_POSITION Moving by 2.042608 -2.610286 -2.507307
- | RE_POSITION Moving by 0.883995 -1.399931 1.064983
- | RE_POSITION Moving by 1.699551 0.481545 1.638025
- | RE_POSITION Moving by 1.406415 -0.589107 2.387550
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 349.97 PRESS = 0.0
- Etot = -23.6487 EKtot = 31.9911 EPtot = -55.6398
- BOND = 8.9782 ANGLE = 20.9939 DIHED = 21.7991
- 1-4 NB = 4.8638 1-4 EEL = 180.0066 VDWAALS = 1.9557
- EELEC = -294.2371 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.999279 2.580962 0.971788
- | RE_POSITION Moving by -0.786103 3.506489 1.238482
- | RE_POSITION Moving by -2.585215 1.443510 0.093004
- | RE_POSITION Moving by -1.100607 0.389871 -1.508263
- | RE_POSITION Moving by 1.001195 -1.240844 -1.903488
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 273.46 PRESS = 0.0
- Etot = -31.4202 EKtot = 24.9976 EPtot = -56.4178
- BOND = 5.4441 ANGLE = 17.6648 DIHED = 27.1234
- 1-4 NB = 6.1217 1-4 EEL = 183.9025 VDWAALS = 3.1553
- EELEC = -299.8295 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.503491 -0.873277 0.229829
- | RE_POSITION Moving by 0.880535 -1.575418 1.472040
- | RE_POSITION Moving by 1.575119 -2.397652 2.295926
- | RE_POSITION Moving by -1.577920 0.337335 -1.688844
- | RE_POSITION Moving by 0.870905 -0.532074 1.910538
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 299.05 PRESS = 0.0
- Etot = -31.9779 EKtot = 27.3367 EPtot = -59.3147
- BOND = 6.1112 ANGLE = 23.7064 DIHED = 24.3390
- 1-4 NB = 3.1313 1-4 EEL = 177.9147 VDWAALS = -0.9971
- EELEC = -293.5200 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.229058 -2.550907 0.074926
- | RE_POSITION Moving by -0.066767 0.175018 -0.702229
- | RE_POSITION Moving by 0.181479 -0.609359 0.921962
- | RE_POSITION Moving by -1.785474 -1.592836 1.087520
- | RE_POSITION Moving by -2.248982 -0.999068 0.221326
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 278.23 PRESS = 0.0
- Etot = -23.7759 EKtot = 25.4334 EPtot = -49.2093
- BOND = 5.5857 ANGLE = 29.8211 DIHED = 24.5398
- 1-4 NB = 4.4442 1-4 EEL = 180.5904 VDWAALS = -2.0681
- EELEC = -292.1224 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.533587 -2.856651 -1.493850
- | RE_POSITION Moving by 0.482216 2.284295 0.055302
- | RE_POSITION Moving by -3.294679 0.119840 1.702817
- | RE_POSITION Moving by 1.371192 1.685297 0.083143
- | RE_POSITION Moving by -1.028019 -0.522845 -2.362378
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 364.29 PRESS = 0.0
- Etot = -26.8958 EKtot = 33.2999 EPtot = -60.1956
- BOND = 9.0499 ANGLE = 18.1822 DIHED = 22.1169
- 1-4 NB = 4.8664 1-4 EEL = 181.4227 VDWAALS = 1.5607
- EELEC = -297.3944 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.680362 -1.910929 1.022380
- | RE_POSITION Moving by 0.980829 -1.952399 0.819357
- | RE_POSITION Moving by -1.027108 -0.925191 2.111718
- | RE_POSITION Moving by 1.490582 -0.150866 1.542894
- | RE_POSITION Moving by 0.683037 -2.150108 -1.264425
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 245.50 PRESS = 0.0
- Etot = -32.8162 EKtot = 22.4411 EPtot = -55.2572
- BOND = 5.2130 ANGLE = 18.3953 DIHED = 25.2846
- 1-4 NB = 5.4567 1-4 EEL = 183.4547 VDWAALS = -1.8703
- EELEC = -291.1912 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.185723 -4.422648 2.229470
- | RE_POSITION Moving by 0.281778 -2.249145 0.107294
- | RE_POSITION Moving by 1.144203 1.097464 0.240837
- | RE_POSITION Moving by -1.253959 0.353681 -0.612218
- | RE_POSITION Moving by -0.350374 0.907582 0.787187
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 240.86 PRESS = 0.0
- Etot = -26.4344 EKtot = 22.0171 EPtot = -48.4516
- BOND = 4.4380 ANGLE = 27.5305 DIHED = 26.2991
- 1-4 NB = 7.4288 1-4 EEL = 183.0368 VDWAALS = 7.2427
- EELEC = -304.4273 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.940127 1.111595 -0.008324
- | RE_POSITION Moving by -0.722436 -1.444347 1.203670
- | RE_POSITION Moving by 0.390943 -0.402288 0.757561
- | RE_POSITION Moving by 0.104115 -0.665489 -0.498188
- | RE_POSITION Moving by 3.621970 -0.471384 -1.542570
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 313.20 PRESS = 0.0
- Etot = -25.6938 EKtot = 28.6301 EPtot = -54.3239
- BOND = 5.7581 ANGLE = 24.6590 DIHED = 23.7192
- 1-4 NB = 6.5477 1-4 EEL = 178.2387 VDWAALS = 4.1995
- EELEC = -297.4460 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.254613 -2.280480 -0.379223
- | RE_POSITION Moving by -4.213990 -1.888314 -1.183335
- | RE_POSITION Moving by -2.830587 -0.069862 0.536392
- | RE_POSITION Moving by 1.591951 2.225371 -0.655369
- | RE_POSITION Moving by 2.041162 0.282577 -0.758506
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 258.46 PRESS = 0.0
- Etot = -29.0123 EKtot = 23.6265 EPtot = -52.6387
- BOND = 6.2543 ANGLE = 25.3373 DIHED = 23.3728
- 1-4 NB = 5.3874 1-4 EEL = 181.5140 VDWAALS = 0.3498
- EELEC = -294.8543 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.167725 -0.829098 1.464259
- | RE_POSITION Moving by 0.330863 -0.490164 0.453345
- | RE_POSITION Moving by 3.348139 1.135782 -1.213371
- | RE_POSITION Moving by -0.741256 0.895051 1.793684
- | RE_POSITION Moving by -1.001646 -0.050249 2.052276
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 284.28 PRESS = 0.0
- Etot = -25.2366 EKtot = 25.9860 EPtot = -51.2225
- BOND = 8.5545 ANGLE = 25.6798 DIHED = 23.9575
- 1-4 NB = 4.3274 1-4 EEL = 180.7433 VDWAALS = 2.1465
- EELEC = -296.6316 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.925718 2.391178 1.301896
- | RE_POSITION Moving by 1.930045 -0.223648 -0.140659
- | RE_POSITION Moving by 0.364528 -1.695729 -1.224697
- | RE_POSITION Moving by -0.063672 -0.904778 -0.262981
- | RE_POSITION Moving by 0.740940 1.138753 0.486780
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 308.23 PRESS = 0.0
- Etot = -21.5444 EKtot = 28.1752 EPtot = -49.7196
- BOND = 6.4826 ANGLE = 29.0636 DIHED = 26.8842
- 1-4 NB = 4.8041 1-4 EEL = 178.3945 VDWAALS = 4.5325
- EELEC = -299.8810 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.275023 2.742776 -1.791078
- | RE_POSITION Moving by -0.327391 -0.014888 -2.381296
- | RE_POSITION Moving by 1.705859 0.268862 0.041283
- | RE_POSITION Moving by -0.186937 1.120954 0.967897
- | RE_POSITION Moving by -2.123278 0.541616 0.868017
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 327.55 PRESS = 0.0
- Etot = -22.4696 EKtot = 29.9413 EPtot = -52.4109
- BOND = 12.1820 ANGLE = 25.4685 DIHED = 24.4588
- 1-4 NB = 3.7632 1-4 EEL = 181.9069 VDWAALS = 1.0075
- EELEC = -301.1979 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.401801 0.425462 -1.900489
- | RE_POSITION Moving by 1.669013 -0.971493 -0.770387
- | RE_POSITION Moving by -0.141125 -0.185492 -0.084886
- | RE_POSITION Moving by 0.247641 0.184571 -1.055850
- | RE_POSITION Moving by 2.044804 0.835993 2.051303
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 326.48 PRESS = 0.0
- Etot = -26.9060 EKtot = 29.8441 EPtot = -56.7502
- BOND = 6.9934 ANGLE = 24.2504 DIHED = 24.8153
- 1-4 NB = 4.0210 1-4 EEL = 183.0863 VDWAALS = 2.1272
- EELEC = -302.0439 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.646547 0.805613 -0.283936
- | RE_POSITION Moving by 2.846548 -2.287881 -0.499122
- | RE_POSITION Moving by 1.554146 -1.019503 -0.059723
- | RE_POSITION Moving by -1.818158 -0.473366 1.270846
- | RE_POSITION Moving by 1.602802 0.377900 0.741009
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 352.09 PRESS = 0.0
- Etot = -22.7741 EKtot = 32.1844 EPtot = -54.9585
- BOND = 10.8366 ANGLE = 24.9143 DIHED = 22.2547
- 1-4 NB = 4.8993 1-4 EEL = 180.6064 VDWAALS = 3.2332
- EELEC = -301.7030 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.441368 -0.267483 -2.029425
- | RE_POSITION Moving by -0.129740 1.116809 -2.586483
- | RE_POSITION Moving by -0.494147 -0.251879 0.178242
- | RE_POSITION Moving by 1.497868 0.067140 -1.366918
- | RE_POSITION Moving by -0.844973 -2.162638 1.116358
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 340.63 PRESS = 0.0
- Etot = -27.6204 EKtot = 31.1376 EPtot = -58.7580
- BOND = 4.3455 ANGLE = 17.4444 DIHED = 24.2127
- 1-4 NB = 5.8423 1-4 EEL = 185.1492 VDWAALS = 6.9421
- EELEC = -302.6943 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.437007 -0.844587 0.626643
- | RE_POSITION Moving by -1.316486 0.007332 -0.115374
- | RE_POSITION Moving by -0.978264 -0.387381 -0.643201
- | RE_POSITION Moving by 1.148365 1.075299 -0.012144
- | RE_POSITION Moving by 1.048019 1.233069 0.220553
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 263.94 PRESS = 0.0
- Etot = -31.3975 EKtot = 24.1269 EPtot = -55.5244
- BOND = 10.8561 ANGLE = 17.2322 DIHED = 24.3783
- 1-4 NB = 5.5521 1-4 EEL = 187.0499 VDWAALS = 0.9807
- EELEC = -301.5738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.643926 -1.007870 -0.919485
- | RE_POSITION Moving by 1.718119 -0.953283 1.099088
- | RE_POSITION Moving by 0.805730 1.540485 -2.401884
- | RE_POSITION Moving by 1.874403 2.582758 2.343702
- | RE_POSITION Moving by -0.238253 1.171922 3.335642
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 338.00 PRESS = 0.0
- Etot = -20.9160 EKtot = 30.8971 EPtot = -51.8131
- BOND = 5.8031 ANGLE = 23.6840 DIHED = 25.0683
- 1-4 NB = 6.2049 1-4 EEL = 181.3941 VDWAALS = 0.3926
- EELEC = -294.3603 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.067016 -3.852116 1.436166
- | RE_POSITION Moving by -0.487398 -4.610032 0.394377
- | RE_POSITION Moving by -3.789410 -4.158106 1.457606
- | RE_POSITION Moving by 0.654216 -1.674188 -0.705600
- | RE_POSITION Moving by -1.684838 -1.199620 -0.526567
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 273.24 PRESS = 0.0
- Etot = -21.5519 EKtot = 24.9775 EPtot = -46.5294
- BOND = 7.2552 ANGLE = 27.9473 DIHED = 30.7099
- 1-4 NB = 4.4465 1-4 EEL = 184.3831 VDWAALS = 0.1609
- EELEC = -301.4324 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.273729 -1.423884 -0.959326
- | RE_POSITION Moving by -0.549647 -0.474147 -1.243428
- | RE_POSITION Moving by 2.849653 -1.409426 0.068221
- | RE_POSITION Moving by 1.208833 0.094657 -1.019670
- | RE_POSITION Moving by -0.815687 -2.316395 -0.191945
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 333.27 PRESS = 0.0
- Etot = -24.2864 EKtot = 30.4642 EPtot = -54.7505
- BOND = 7.2071 ANGLE = 24.8245 DIHED = 27.3168
- 1-4 NB = 3.8759 1-4 EEL = 184.4408 VDWAALS = 3.4436
- EELEC = -305.8593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.107624 -0.256705 2.866102
- | RE_POSITION Moving by 0.797874 -2.356205 0.370446
- | RE_POSITION Moving by 0.742515 -2.065110 1.400746
- | RE_POSITION Moving by 0.713631 -1.066240 1.394525
- | RE_POSITION Moving by -0.626653 0.969731 3.323856
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 324.92 PRESS = 0.0
- Etot = -18.0396 EKtot = 29.7010 EPtot = -47.7405
- BOND = 5.5253 ANGLE = 33.4973 DIHED = 26.1931
- 1-4 NB = 4.0428 1-4 EEL = 181.6293 VDWAALS = 3.0110
- EELEC = -301.6393 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.219939 -0.226630 2.156094
- | RE_POSITION Moving by -2.137182 -0.984313 0.312463
- | RE_POSITION Moving by 0.239744 1.491235 0.662903
- | RE_POSITION Moving by 3.693227 0.195549 2.262511
- | RE_POSITION Moving by 0.797955 -3.730260 0.838700
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 265.04 PRESS = 0.0
- Etot = -35.6618 EKtot = 24.2277 EPtot = -59.8895
- BOND = 6.1251 ANGLE = 20.6920 DIHED = 25.0057
- 1-4 NB = 4.7487 1-4 EEL = 182.5841 VDWAALS = 6.9363
- EELEC = -305.9813 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.729977 -3.761946 0.045293
- | RE_POSITION Moving by -1.094130 -3.221413 -0.367746
- | RE_POSITION Moving by 0.213275 1.087852 -2.596895
- | RE_POSITION Moving by 1.064206 0.339249 -3.071582
- | RE_POSITION Moving by 1.677709 -0.981984 -0.535093
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 286.96 PRESS = 0.0
- Etot = -25.2032 EKtot = 26.2313 EPtot = -51.4345
- BOND = 4.1503 ANGLE = 24.7262 DIHED = 27.4186
- 1-4 NB = 5.3296 1-4 EEL = 180.8018 VDWAALS = 0.9034
- EELEC = -294.7644 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.227597 -1.121479 0.498679
- | RE_POSITION Moving by -1.646333 0.366745 0.665199
- | RE_POSITION Moving by -2.883030 1.490916 0.546974
- | RE_POSITION Moving by 0.076391 1.198201 0.555617
- | RE_POSITION Moving by 0.954732 1.754162 0.034996
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 310.55 PRESS = 0.0
- Etot = -25.7098 EKtot = 28.3874 EPtot = -54.0972
- BOND = 5.7201 ANGLE = 18.5967 DIHED = 27.2379
- 1-4 NB = 5.0922 1-4 EEL = 181.8255 VDWAALS = 5.7496
- EELEC = -298.3192 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.437238 -0.744187 0.628138
- | RE_POSITION Moving by -0.396034 1.335611 -0.450329
- | RE_POSITION Moving by -1.238639 0.688410 -0.371625
- | RE_POSITION Moving by -0.124357 0.996063 0.031570
- | RE_POSITION Moving by 1.545896 -2.714767 1.539630
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 364.47 PRESS = 0.0
- Etot = -20.0835 EKtot = 33.3163 EPtot = -53.3998
- BOND = 2.5360 ANGLE = 27.5670 DIHED = 26.0919
- 1-4 NB = 6.5353 1-4 EEL = 180.5177 VDWAALS = 5.1279
- EELEC = -301.7756 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.551706 -0.543204 1.071744
- | RE_POSITION Moving by -0.745921 -0.569896 -3.483850
- | RE_POSITION Moving by -3.847338 -0.232601 -0.481483
- | RE_POSITION Moving by -0.823627 -0.361691 -0.277964
- | RE_POSITION Moving by 0.006087 -1.990068 1.250207
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 311.03 PRESS = 0.0
- Etot = -24.8003 EKtot = 28.4320 EPtot = -53.2322
- BOND = 6.2889 ANGLE = 22.6163 DIHED = 26.6620
- 1-4 NB = 6.4807 1-4 EEL = 185.0464 VDWAALS = 3.4097
- EELEC = -303.7363 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.388120 -0.633699 -0.654551
- | RE_POSITION Moving by 1.007404 -0.389805 -0.093822
- | RE_POSITION Moving by -1.426716 -1.897274 0.140623
- | RE_POSITION Moving by 0.720454 -2.440609 0.189474
- | RE_POSITION Moving by -1.742456 0.109011 -0.622913
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 329.65 PRESS = 0.0
- Etot = -21.2091 EKtot = 30.1336 EPtot = -51.3427
- BOND = 8.0063 ANGLE = 27.8179 DIHED = 26.0329
- 1-4 NB = 5.7065 1-4 EEL = 177.5220 VDWAALS = 0.6783
- EELEC = -297.1067 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.453072 -0.767283 1.649893
- | RE_POSITION Moving by -0.413109 -1.174526 2.197119
- | RE_POSITION Moving by -0.838112 0.588933 2.025934
- | RE_POSITION Moving by -1.428870 -0.327976 1.057784
- | RE_POSITION Moving by -2.191301 -1.021130 4.210514
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 293.18 PRESS = 0.0
- Etot = -25.8781 EKtot = 26.7998 EPtot = -52.6779
- BOND = 6.4757 ANGLE = 27.1160 DIHED = 22.3607
- 1-4 NB = 5.9483 1-4 EEL = 184.2462 VDWAALS = 5.8792
- EELEC = -304.7039 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.205037 -1.552582 2.386176
- | RE_POSITION Moving by 1.816742 2.865484 -0.142046
- | RE_POSITION Moving by -1.029017 -0.707000 -2.101709
- | RE_POSITION Moving by 1.360691 -1.286154 -0.886915
- | RE_POSITION Moving by 3.480897 -0.675301 0.624001
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 360.98 PRESS = 0.0
- Etot = -6.2091 EKtot = 32.9975 EPtot = -39.2066
- BOND = 7.1783 ANGLE = 27.3223 DIHED = 29.4230
- 1-4 NB = 5.5994 1-4 EEL = 182.7444 VDWAALS = -0.5392
- EELEC = -290.9347 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.056242 0.939829 -1.828656
- | RE_POSITION Moving by 4.812967 -0.293359 2.046487
- | RE_POSITION Moving by 0.442148 -1.635529 -3.434701
- | RE_POSITION Moving by -2.127722 -2.148642 -0.517524
- | RE_POSITION Moving by -2.119974 -0.694225 1.414229
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 238.99 PRESS = 0.0
- Etot = -33.2552 EKtot = 21.8461 EPtot = -55.1013
- BOND = 8.8518 ANGLE = 20.7554 DIHED = 29.9631
- 1-4 NB = 3.7276 1-4 EEL = 182.5733 VDWAALS = 2.6390
- EELEC = -303.6115 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.115456 -0.059519 -0.894754
- | RE_POSITION Moving by 0.990047 0.231980 -0.276742
- | RE_POSITION Moving by 0.345238 1.692829 -0.437149
- | RE_POSITION Moving by -1.959787 -0.168795 -0.028643
- | RE_POSITION Moving by -1.527313 -0.080186 1.736683
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 333.75 PRESS = 0.0
- Etot = -22.3716 EKtot = 30.5083 EPtot = -52.8798
- BOND = 3.1472 ANGLE = 30.1147 DIHED = 26.9343
- 1-4 NB = 5.5079 1-4 EEL = 180.1674 VDWAALS = 2.1388
- EELEC = -300.8902 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.588552 -0.544620 -1.612451
- | RE_POSITION Moving by 1.451536 0.012270 -0.837909
- | RE_POSITION Moving by 0.156946 1.252547 1.772231
- | RE_POSITION Moving by 0.407095 -1.337249 1.456235
- | RE_POSITION Moving by 0.161502 -1.199233 -0.765816
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 290.57 PRESS = 0.0
- Etot = -22.1057 EKtot = 26.5613 EPtot = -48.6670
- BOND = 8.6803 ANGLE = 22.8091 DIHED = 25.4130
- 1-4 NB = 5.1663 1-4 EEL = 188.8781 VDWAALS = 0.8199
- EELEC = -300.4338 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.591785 1.734191 0.288949
- | RE_POSITION Moving by 2.306562 0.729502 0.444243
- | RE_POSITION Moving by 2.002017 0.686784 -0.027169
- | RE_POSITION Moving by 0.426953 0.592933 -0.857912
- | RE_POSITION Moving by -1.723614 1.210572 1.762215
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 266.49 PRESS = 0.0
- Etot = -34.6953 EKtot = 24.3605 EPtot = -59.0558
- BOND = 5.7268 ANGLE = 20.7055 DIHED = 22.5946
- 1-4 NB = 5.6609 1-4 EEL = 180.7335 VDWAALS = 3.6073
- EELEC = -298.0843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.709346 -1.821436 -0.649670
- | RE_POSITION Moving by -0.727682 -1.650136 1.022682
- | RE_POSITION Moving by -2.445538 -0.095530 -1.424263
- | RE_POSITION Moving by -1.689801 3.380380 -0.517357
- | RE_POSITION Moving by -1.060232 0.302415 -1.735201
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 291.92 PRESS = 0.0
- Etot = -26.7497 EKtot = 26.6849 EPtot = -53.4346
- BOND = 9.1730 ANGLE = 21.0311 DIHED = 26.4676
- 1-4 NB = 4.0416 1-4 EEL = 178.8747 VDWAALS = 2.7281
- EELEC = -295.7507 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.393309 4.271968 -0.058567
- | RE_POSITION Moving by -4.317663 0.145647 -0.030364
- | RE_POSITION Moving by -2.083962 -0.214060 -2.148003
- | RE_POSITION Moving by 1.861321 1.891529 -4.359139
- | RE_POSITION Moving by -0.080474 1.490912 -4.128962
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 357.83 PRESS = 0.0
- Etot = -23.2433 EKtot = 32.7096 EPtot = -55.9529
- BOND = 6.2897 ANGLE = 25.2065 DIHED = 24.9352
- 1-4 NB = 3.8694 1-4 EEL = 182.1523 VDWAALS = 2.3312
- EELEC = -300.7373 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.899590 -2.044101 0.105035
- | RE_POSITION Moving by -1.614788 2.255907 -0.062034
- | RE_POSITION Moving by -0.977095 0.864223 -0.993587
- | RE_POSITION Moving by 1.032852 -0.987069 -0.633555
- | RE_POSITION Moving by -0.187960 3.549596 -1.324709
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 299.39 PRESS = 0.0
- Etot = -28.3193 EKtot = 27.3671 EPtot = -55.6864
- BOND = 6.2555 ANGLE = 22.4680 DIHED = 23.1439
- 1-4 NB = 5.2963 1-4 EEL = 181.6214 VDWAALS = 9.2283
- EELEC = -303.6998 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.892205 0.433131 -1.515349
- | RE_POSITION Moving by -2.058641 -1.584274 0.803936
- | RE_POSITION Moving by -2.737323 -0.838596 -0.247447
- | RE_POSITION Moving by 0.201939 0.073065 -0.979032
- | RE_POSITION Moving by 0.004495 0.375771 -0.507633
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 287.32 PRESS = 0.0
- Etot = -28.7384 EKtot = 26.2640 EPtot = -55.0025
- BOND = 7.6531 ANGLE = 17.9945 DIHED = 25.6528
- 1-4 NB = 5.8918 1-4 EEL = 182.7783 VDWAALS = 4.1209
- EELEC = -299.0939 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.101271 -0.675829 -0.021015
- | RE_POSITION Moving by -2.108338 -0.237237 0.911228
- | RE_POSITION Moving by -2.300018 -0.667231 0.803911
- | RE_POSITION Moving by -1.760300 -2.167810 -0.704499
- | RE_POSITION Moving by -0.905601 -0.185400 0.436165
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 315.29 PRESS = 0.0
- Etot = -20.1922 EKtot = 28.8211 EPtot = -49.0132
- BOND = 4.5668 ANGLE = 28.5663 DIHED = 28.4628
- 1-4 NB = 4.4052 1-4 EEL = 183.6951 VDWAALS = 1.7014
- EELEC = -300.4109 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.304628 -1.351503 -2.183268
- | RE_POSITION Moving by 2.382026 -0.613265 -2.919994
- | RE_POSITION Moving by 3.131855 -0.320807 -2.102502
- | RE_POSITION Moving by -0.134835 0.788639 -0.820625
- | RE_POSITION Moving by -2.696118 0.711097 -1.417272
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 303.04 PRESS = 0.0
- Etot = -19.3272 EKtot = 27.7012 EPtot = -47.0284
- BOND = 7.3539 ANGLE = 26.0579 DIHED = 23.5860
- 1-4 NB = 7.2657 1-4 EEL = 184.4868 VDWAALS = 7.6691
- EELEC = -303.4478 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.927933 0.204027 1.507262
- | RE_POSITION Moving by -0.974674 1.051671 2.494722
- | RE_POSITION Moving by -0.299292 1.544823 2.128248
- | RE_POSITION Moving by -0.291240 -0.731735 0.749866
- | RE_POSITION Moving by -0.274214 0.897564 2.225470
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 323.60 PRESS = 0.0
- Etot = -25.9218 EKtot = 29.5808 EPtot = -55.5027
- BOND = 5.9774 ANGLE = 19.5053 DIHED = 24.0405
- 1-4 NB = 5.9897 1-4 EEL = 177.4569 VDWAALS = 5.0092
- EELEC = -293.4817 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.238058 0.879697 2.758384
- | RE_POSITION Moving by 2.063809 0.531945 1.502152
- | RE_POSITION Moving by 1.061961 -1.345586 -0.588707
- | RE_POSITION Moving by 2.617443 -0.027328 1.532881
- | RE_POSITION Moving by 1.385979 -0.609647 1.878046
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 359.29 PRESS = 0.0
- Etot = -16.1926 EKtot = 32.8434 EPtot = -49.0360
- BOND = 10.8776 ANGLE = 18.4583 DIHED = 25.5554
- 1-4 NB = 6.0716 1-4 EEL = 181.5569 VDWAALS = 7.0054
- EELEC = -298.5613 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.109289 0.067912 2.279501
- | RE_POSITION Moving by 1.690000 0.660780 1.073343
- | RE_POSITION Moving by -0.071785 -0.912808 -0.129823
- | RE_POSITION Moving by 1.528862 1.566839 -1.015686
- | RE_POSITION Moving by 2.099287 -2.248285 0.020211
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 258.17 PRESS = 0.0
- Etot = -30.1870 EKtot = 23.5995 EPtot = -53.7865
- BOND = 11.6411 ANGLE = 22.2057 DIHED = 28.1392
- 1-4 NB = 3.4985 1-4 EEL = 178.7173 VDWAALS = 1.3826
- EELEC = -299.3708 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.289724 -0.916896 0.108034
- | RE_POSITION Moving by -3.731167 -2.280189 1.840357
- | RE_POSITION Moving by -0.320685 1.320245 -1.046414
- | RE_POSITION Moving by 0.175310 2.404039 1.747753
- | RE_POSITION Moving by -1.146586 2.547567 1.499488
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 304.87 PRESS = 0.0
- Etot = -22.1424 EKtot = 27.8688 EPtot = -50.0111
- BOND = 7.3353 ANGLE = 25.4292 DIHED = 26.6715
- 1-4 NB = 4.3004 1-4 EEL = 183.1700 VDWAALS = 4.6609
- EELEC = -301.5785 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.101456 0.300984 1.947301
- | RE_POSITION Moving by -2.042327 -0.216751 0.161427
- | RE_POSITION Moving by -0.474788 0.462006 2.477275
- | RE_POSITION Moving by 0.509277 1.580387 -0.170699
- | RE_POSITION Moving by 3.116019 -1.779084 0.160700
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 206.60 PRESS = 0.0
- Etot = -35.1233 EKtot = 18.8856 EPtot = -54.0089
- BOND = 5.8091 ANGLE = 24.2898 DIHED = 25.7946
- 1-4 NB = 5.6047 1-4 EEL = 177.9362 VDWAALS = 6.2675
- EELEC = -299.7108 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.494346 2.684292 0.710053
- | RE_POSITION Moving by -1.409934 1.211883 -0.749187
- | RE_POSITION Moving by 1.587326 -1.745056 -2.150343
- | RE_POSITION Moving by -0.935966 0.264190 -0.275498
- | RE_POSITION Moving by 0.482872 -1.431470 2.407100
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 311.31 PRESS = 0.0
- Etot = -30.2100 EKtot = 28.4575 EPtot = -58.6675
- BOND = 4.5252 ANGLE = 23.1954 DIHED = 22.6010
- 1-4 NB = 4.6854 1-4 EEL = 180.3590 VDWAALS = 8.2752
- EELEC = -302.3088 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.289088 -2.455003 0.462908
- | RE_POSITION Moving by -0.245243 -0.092461 1.751816
- | RE_POSITION Moving by -0.003873 1.108621 3.503922
- | RE_POSITION Moving by 1.441484 2.016334 2.311140
- | RE_POSITION Moving by -0.598791 1.515649 1.444463
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 314.58 PRESS = 0.0
- Etot = -27.1494 EKtot = 28.7561 EPtot = -55.9055
- BOND = 8.3782 ANGLE = 20.4785 DIHED = 28.4041
- 1-4 NB = 4.4344 1-4 EEL = 185.8678 VDWAALS = 3.7756
- EELEC = -307.2442 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.149675 -1.231844 1.585025
- | RE_POSITION Moving by 0.161513 -6.569452 -1.570947
- | RE_POSITION Moving by 1.115996 -1.664967 -0.061210
- | RE_POSITION Moving by -1.535190 -0.346811 1.788986
- | RE_POSITION Moving by 0.849675 -2.394805 -1.409905
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 201.08 PRESS = 0.0
- Etot = -34.0531 EKtot = 18.3813 EPtot = -52.4345
- BOND = 11.6318 ANGLE = 23.4426 DIHED = 25.5890
- 1-4 NB = 3.3547 1-4 EEL = 187.9868 VDWAALS = 2.7272
- EELEC = -307.1666 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.514159 -0.558809 -1.225028
- | RE_POSITION Moving by 4.608494 0.413410 -2.052536
- | RE_POSITION Moving by 1.859694 0.344066 1.710073
- | RE_POSITION Moving by -0.067380 -1.076933 1.546415
- | RE_POSITION Moving by 0.861278 0.534518 0.970310
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 203.62 PRESS = 0.0
- Etot = -32.9545 EKtot = 18.6131 EPtot = -51.5676
- BOND = 3.8066 ANGLE = 29.7893 DIHED = 24.0255
- 1-4 NB = 4.4970 1-4 EEL = 180.7045 VDWAALS = 5.9127
- EELEC = -300.3032 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.857595 -0.643820 1.984465
- | RE_POSITION Moving by -0.496774 -3.488465 1.931586
- | RE_POSITION Moving by 0.351376 -2.127443 -0.365998
- | RE_POSITION Moving by 0.848308 -0.544492 -2.888423
- | RE_POSITION Moving by 1.537388 -0.770293 2.082921
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 304.62 PRESS = 0.0
- Etot = -29.3863 EKtot = 27.8454 EPtot = -57.2316
- BOND = 6.4562 ANGLE = 23.1938 DIHED = 26.2866
- 1-4 NB = 3.7405 1-4 EEL = 184.2349 VDWAALS = -0.1923
- EELEC = -300.9514 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.980262 1.705615 -1.031823
- | RE_POSITION Moving by -0.317036 0.416239 -0.001525
- | RE_POSITION Moving by -1.538175 0.755975 1.403444
- | RE_POSITION Moving by -0.837321 0.607152 0.895394
- | RE_POSITION Moving by -2.480423 0.861892 0.311602
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 275.45 PRESS = 0.0
- Etot = -34.6496 EKtot = 25.1791 EPtot = -59.8287
- BOND = 5.1814 ANGLE = 22.3816 DIHED = 26.1968
- 1-4 NB = 4.1389 1-4 EEL = 186.0892 VDWAALS = 0.7538
- EELEC = -304.5704 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.614277 1.116714 0.830863
- | RE_POSITION Moving by -0.841945 0.849730 -2.096464
- | RE_POSITION Moving by -1.805005 0.151638 0.551253
- | RE_POSITION Moving by -2.293663 0.332795 0.729981
- | RE_POSITION Moving by -2.635929 -0.439009 -2.354403
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 254.29 PRESS = 0.0
- Etot = -32.5181 EKtot = 23.2449 EPtot = -55.7630
- BOND = 6.5843 ANGLE = 23.3988 DIHED = 24.1672
- 1-4 NB = 4.6650 1-4 EEL = 183.2551 VDWAALS = -0.5646
- EELEC = -297.2688 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.100028 -0.416589 0.844664
- | RE_POSITION Moving by -0.008380 -0.850930 0.885213
- | RE_POSITION Moving by -0.461816 0.357025 0.231458
- | RE_POSITION Moving by 0.857051 1.189256 0.395517
- | RE_POSITION Moving by -1.078187 -2.293407 0.446995
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 298.84 PRESS = 0.0
- Etot = -32.4759 EKtot = 27.3176 EPtot = -59.7935
- BOND = 3.4420 ANGLE = 24.0193 DIHED = 23.9104
- 1-4 NB = 5.9453 1-4 EEL = 184.1017 VDWAALS = 1.4334
- EELEC = -302.6457 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.388873 -0.488415 0.630983
- | RE_POSITION Moving by 1.530999 -0.618730 -0.256593
- | RE_POSITION Moving by -0.465573 0.075846 0.805811
- | RE_POSITION Moving by -0.556936 -0.743800 -0.029736
- | RE_POSITION Moving by 0.020753 -2.469161 -0.628973
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 332.72 PRESS = 0.0
- Etot = -22.3643 EKtot = 30.4142 EPtot = -52.7786
- BOND = 9.8750 ANGLE = 18.8392 DIHED = 24.5302
- 1-4 NB = 4.9165 1-4 EEL = 186.3623 VDWAALS = 1.3573
- EELEC = -298.6591 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.648105 -1.779853 -2.028620
- | RE_POSITION Moving by 1.577968 1.626362 -1.867365
- | RE_POSITION Moving by -0.811665 -1.052700 0.241546
- | RE_POSITION Moving by 1.159061 -0.595784 0.629459
- | RE_POSITION Moving by -0.733436 0.170025 -1.825739
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 265.42 PRESS = 0.0
- Etot = -27.1272 EKtot = 24.2618 EPtot = -51.3890
- BOND = 3.9414 ANGLE = 26.7256 DIHED = 27.6831
- 1-4 NB = 6.0339 1-4 EEL = 184.1780 VDWAALS = 2.3261
- EELEC = -302.2771 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.937076 1.038341 1.308983
- | RE_POSITION Moving by -1.052551 1.091193 1.327309
- | RE_POSITION Moving by 0.120458 -0.672921 0.332162
- | RE_POSITION Moving by -3.184849 0.744168 -1.076932
- | RE_POSITION Moving by 1.146374 0.829224 -1.202313
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 314.21 PRESS = 0.0
- Etot = -29.0332 EKtot = 28.7225 EPtot = -57.7558
- BOND = 4.4666 ANGLE = 23.9066 DIHED = 25.0679
- 1-4 NB = 5.4631 1-4 EEL = 184.7065 VDWAALS = 0.6300
- EELEC = -301.9964 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.106274 1.092636 -0.892555
- | RE_POSITION Moving by -0.219860 -0.495020 -3.668185
- | RE_POSITION Moving by 1.920761 0.476494 0.567163
- | RE_POSITION Moving by 0.343456 -1.748348 -1.389548
- | RE_POSITION Moving by -0.475946 -1.731051 3.483355
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 304.03 PRESS = 0.0
- Etot = -17.7046 EKtot = 27.7915 EPtot = -45.4961
- BOND = 14.0544 ANGLE = 25.1985 DIHED = 22.0831
- 1-4 NB = 4.8215 1-4 EEL = 181.9947 VDWAALS = 4.1619
- EELEC = -297.8102 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.734955 1.497885 0.347820
- | RE_POSITION Moving by -2.204626 0.252098 -0.485239
- | RE_POSITION Moving by 1.641744 -1.061184 -1.874266
- | RE_POSITION Moving by -0.512822 2.070876 0.607253
- | RE_POSITION Moving by -0.358293 0.380169 1.501782
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 297.74 PRESS = 0.0
- Etot = -26.2216 EKtot = 27.2170 EPtot = -53.4385
- BOND = 5.3652 ANGLE = 19.3117 DIHED = 30.0707
- 1-4 NB = 3.7409 1-4 EEL = 178.7975 VDWAALS = 1.5949
- EELEC = -292.3194 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.111217 1.505550 1.855667
- | RE_POSITION Moving by 2.061571 1.088083 -0.408895
- | RE_POSITION Moving by 2.977362 -0.956063 -2.541829
- | RE_POSITION Moving by 2.044319 -1.207884 -1.996682
- | RE_POSITION Moving by 0.786698 1.735524 -1.841503
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 246.74 PRESS = 0.0
- Etot = -34.7370 EKtot = 22.5547 EPtot = -57.2917
- BOND = 8.6566 ANGLE = 17.7557 DIHED = 25.0944
- 1-4 NB = 5.0082 1-4 EEL = 181.9643 VDWAALS = -0.6883
- EELEC = -295.0826 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.015922 0.471991 -0.535802
- | RE_POSITION Moving by -2.172895 1.442879 -0.937107
- | RE_POSITION Moving by -0.975274 2.583902 -3.598355
- | RE_POSITION Moving by -0.310992 0.657463 -4.879854
- | RE_POSITION Moving by 0.906698 -0.658304 -1.427943
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 276.59 PRESS = 0.0
- Etot = -30.0488 EKtot = 25.2833 EPtot = -55.3321
- BOND = 2.8780 ANGLE = 28.3833 DIHED = 23.3652
- 1-4 NB = 4.3744 1-4 EEL = 178.8631 VDWAALS = 2.3489
- EELEC = -295.5451 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.372248 2.359452 -2.707797
- | RE_POSITION Moving by 1.429473 1.384557 -2.014409
- | RE_POSITION Moving by -2.201940 2.922086 -1.325260
- | RE_POSITION Moving by -1.422941 1.565405 -0.742392
- | RE_POSITION Moving by 0.531363 0.495121 1.235351
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 268.71 PRESS = 0.0
- Etot = -34.6864 EKtot = 24.5632 EPtot = -59.2496
- BOND = 5.4430 ANGLE = 17.1388 DIHED = 23.2696
- 1-4 NB = 5.2122 1-4 EEL = 183.5074 VDWAALS = 4.7446
- EELEC = -298.5652 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.086373 -0.764706 1.659688
- | RE_POSITION Moving by -0.651378 -1.613348 -0.272081
- | RE_POSITION Moving by -2.159031 -0.153209 1.173390
- | RE_POSITION Moving by 0.205908 -0.534068 0.174620
- | RE_POSITION Moving by -1.737202 2.685008 -1.202682
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 337.13 PRESS = 0.0
- Etot = -20.4567 EKtot = 30.8174 EPtot = -51.2740
- BOND = 7.0535 ANGLE = 26.8965 DIHED = 21.5375
- 1-4 NB = 5.9358 1-4 EEL = 184.1254 VDWAALS = -0.5466
- EELEC = -296.2762 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.518396 1.509350 -0.076266
- | RE_POSITION Moving by -2.608410 0.600175 -2.386465
- | RE_POSITION Moving by 1.528395 1.043584 -1.334202
- | RE_POSITION Moving by -1.772224 1.253070 0.557905
- | RE_POSITION Moving by -0.311504 1.140761 2.730366
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 339.10 PRESS = 0.0
- Etot = -24.7429 EKtot = 30.9976 EPtot = -55.7405
- BOND = 9.8129 ANGLE = 25.1090 DIHED = 23.4780
- 1-4 NB = 4.1800 1-4 EEL = 177.2944 VDWAALS = 9.3449
- EELEC = -304.9599 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.797165 0.127830 1.279714
- | RE_POSITION Moving by 3.451649 -0.249907 -0.811894
- | RE_POSITION Moving by 0.459062 0.965782 0.376995
- | RE_POSITION Moving by -1.249632 0.271880 1.635249
- | RE_POSITION Moving by -0.799764 -0.447394 -0.780546
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 303.70 PRESS = 0.0
- Etot = -38.0549 EKtot = 27.7611 EPtot = -65.8160
- BOND = 5.3031 ANGLE = 13.0847 DIHED = 25.2530
- 1-4 NB = 4.6467 1-4 EEL = 183.7751 VDWAALS = 0.9569
- EELEC = -298.8355 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.704679 1.213115 -1.538037
- | RE_POSITION Moving by -2.148103 1.552256 0.995153
- | RE_POSITION Moving by -1.192118 -0.209676 -0.509770
- | RE_POSITION Moving by -3.108564 2.363815 -1.710084
- | RE_POSITION Moving by 0.268570 1.343214 2.048801
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 226.68 PRESS = 0.0
- Etot = -33.4271 EKtot = 20.7213 EPtot = -54.1483
- BOND = 8.2772 ANGLE = 20.6347 DIHED = 25.7451
- 1-4 NB = 4.4672 1-4 EEL = 182.5564 VDWAALS = 3.8001
- EELEC = -299.6290 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.897512 0.012832 0.772678
- | RE_POSITION Moving by -0.002072 2.252213 0.092278
- | RE_POSITION Moving by 1.900618 -0.856277 -2.074359
- | RE_POSITION Moving by 2.103651 2.449410 -0.087585
- | RE_POSITION Moving by -2.477850 1.327030 -0.760600
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 323.18 PRESS = 0.0
- Etot = -20.0578 EKtot = 29.5426 EPtot = -49.6004
- BOND = 7.3328 ANGLE = 25.2967 DIHED = 26.7958
- 1-4 NB = 5.2285 1-4 EEL = 178.8555 VDWAALS = 2.9547
- EELEC = -296.0644 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.610599 -3.584289 -1.836925
- | RE_POSITION Moving by 0.789143 1.004994 0.393810
- | RE_POSITION Moving by -1.691187 -0.324782 0.751936
- | RE_POSITION Moving by -1.545039 2.223868 2.389050
- | RE_POSITION Moving by -1.546957 -0.589307 -1.067932
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 390.76 PRESS = 0.0
- Etot = -13.2619 EKtot = 35.7196 EPtot = -48.9815
- BOND = 8.2622 ANGLE = 26.2575 DIHED = 28.1594
- 1-4 NB = 6.0063 1-4 EEL = 182.7537 VDWAALS = 3.6460
- EELEC = -304.0666 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.541118 -0.478596 -1.072829
- | RE_POSITION Moving by -0.017911 -2.778251 -1.829457
- | RE_POSITION Moving by 0.707260 -1.591110 1.296049
- | RE_POSITION Moving by -1.505371 -3.461075 2.902781
- | RE_POSITION Moving by -1.793688 -1.617393 1.646690
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 225.62 PRESS = 0.0
- Etot = -36.9252 EKtot = 20.6245 EPtot = -57.5497
- BOND = 5.5795 ANGLE = 22.6363 DIHED = 24.8037
- 1-4 NB = 4.9590 1-4 EEL = 184.9849 VDWAALS = 2.4781
- EELEC = -302.9913 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.255745 -1.287669 2.290084
- | RE_POSITION Moving by -0.328368 -0.718617 2.303027
- | RE_POSITION Moving by 2.268271 -1.759794 -0.077815
- | RE_POSITION Moving by 1.220497 -0.562961 -1.274435
- | RE_POSITION Moving by -0.221651 -2.427857 1.736444
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 299.29 PRESS = 0.0
- Etot = -25.5996 EKtot = 27.3584 EPtot = -52.9579
- BOND = 5.0343 ANGLE = 28.0606 DIHED = 26.1685
- 1-4 NB = 5.7357 1-4 EEL = 182.5887 VDWAALS = 6.2865
- EELEC = -306.8322 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.941173 -0.196528 -2.526709
- | RE_POSITION Moving by 0.074034 0.407327 -0.385845
- | RE_POSITION Moving by 0.810662 -0.125705 0.624244
- | RE_POSITION Moving by 0.632285 -0.117948 -1.868473
- | RE_POSITION Moving by 0.994927 3.917903 -2.173567
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 285.16 PRESS = 0.0
- Etot = -31.2436 EKtot = 26.0672 EPtot = -57.3107
- BOND = 6.9527 ANGLE = 21.4368 DIHED = 23.3295
- 1-4 NB = 5.7197 1-4 EEL = 184.7575 VDWAALS = 5.6495
- EELEC = -305.1564 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.087418 3.859991 -0.133079
- | RE_POSITION Moving by 1.193479 1.802820 -0.194377
- | RE_POSITION Moving by -0.804889 0.524505 -1.588986
- | RE_POSITION Moving by -0.819426 -1.406612 -1.639466
- | RE_POSITION Moving by 0.993460 -0.395814 1.245038
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 260.11 PRESS = 0.0
- Etot = -33.4521 EKtot = 23.7767 EPtot = -57.2288
- BOND = 5.9065 ANGLE = 20.9997 DIHED = 28.0046
- 1-4 NB = 4.7859 1-4 EEL = 179.5305 VDWAALS = -1.0152
- EELEC = -295.4407 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.181040 -1.040939 -0.306198
- | RE_POSITION Moving by -0.781425 1.631151 -0.751652
- | RE_POSITION Moving by -0.234231 -1.146095 0.310262
- | RE_POSITION Moving by 0.781401 0.216714 0.003965
- | RE_POSITION Moving by -0.120859 -2.223051 0.324504
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 371.97 PRESS = 0.0
- Etot = -24.2209 EKtot = 34.0018 EPtot = -58.2227
- BOND = 3.9942 ANGLE = 27.7929 DIHED = 24.2261
- 1-4 NB = 5.2803 1-4 EEL = 182.5999 VDWAALS = 0.2046
- EELEC = -302.3208 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.430026 0.569638 -0.590457
- | RE_POSITION Moving by 2.667461 0.716611 -0.075450
- | RE_POSITION Moving by -0.615141 1.893964 -1.893509
- | RE_POSITION Moving by -0.367917 1.793038 0.440279
- | RE_POSITION Moving by -0.295677 0.436230 1.180998
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 317.67 PRESS = 0.0
- Etot = -20.6484 EKtot = 29.0384 EPtot = -49.6868
- BOND = 6.2826 ANGLE = 28.2562 DIHED = 25.5327
- 1-4 NB = 5.8869 1-4 EEL = 186.9047 VDWAALS = 0.6810
- EELEC = -303.2310 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.805596 -0.576828 1.644586
- | RE_POSITION Moving by -1.896245 2.035789 1.509025
- | RE_POSITION Moving by -2.158701 -0.461414 -1.229227
- | RE_POSITION Moving by 0.833029 -0.080354 1.017777
- | RE_POSITION Moving by 0.900137 -3.069547 2.474625
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 273.75 PRESS = 0.0
- Etot = -32.8506 EKtot = 25.0240 EPtot = -57.8747
- BOND = 3.8633 ANGLE = 23.3537 DIHED = 23.0022
- 1-4 NB = 4.7983 1-4 EEL = 182.9813 VDWAALS = 7.9266
- EELEC = -303.8000 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.681570 -1.195489 -0.320021
- | RE_POSITION Moving by 0.942268 1.985794 -0.102397
- | RE_POSITION Moving by 1.162105 0.987701 1.557174
- | RE_POSITION Moving by -0.106425 -0.112557 0.936661
- | RE_POSITION Moving by -2.529977 -0.126089 -0.806575
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 239.11 PRESS = 0.0
- Etot = -30.7206 EKtot = 21.8569 EPtot = -52.5775
- BOND = 8.2689 ANGLE = 25.1404 DIHED = 23.3878
- 1-4 NB = 4.7926 1-4 EEL = 179.0918 VDWAALS = 3.0735
- EELEC = -296.3325 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.288315 2.228296 -3.319519
- | RE_POSITION Moving by -1.543260 1.050876 -0.534357
- | RE_POSITION Moving by 0.142070 -0.734853 1.210277
- | RE_POSITION Moving by 0.753971 -1.681458 1.229659
- | RE_POSITION Moving by 0.715478 -2.172459 -0.185865
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 302.64 PRESS = 0.0
- Etot = -26.2184 EKtot = 27.6649 EPtot = -53.8832
- BOND = 7.5584 ANGLE = 23.7043 DIHED = 26.2134
- 1-4 NB = 3.8065 1-4 EEL = 182.3424 VDWAALS = 1.7353
- EELEC = -299.2435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.754442 1.293545 2.463912
- | RE_POSITION Moving by -0.600526 0.963361 0.508840
- | RE_POSITION Moving by -1.408745 -0.138190 -2.100963
- | RE_POSITION Moving by -1.822857 -0.609454 0.072268
- | RE_POSITION Moving by 1.208244 -1.748298 0.250590
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 323.76 PRESS = 0.0
- Etot = -20.6936 EKtot = 29.5948 EPtot = -50.2884
- BOND = 9.0402 ANGLE = 25.0639 DIHED = 24.0134
- 1-4 NB = 6.5820 1-4 EEL = 181.7029 VDWAALS = 3.4836
- EELEC = -300.1743 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.072669 -0.256304 0.713815
- | RE_POSITION Moving by 1.496831 -1.526973 -0.256577
- | RE_POSITION Moving by 0.084502 0.356373 -0.111348
- | RE_POSITION Moving by 0.032753 -0.124077 0.379225
- | RE_POSITION Moving by 1.217144 -0.610436 0.965249
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 311.25 PRESS = 0.0
- Etot = -25.6649 EKtot = 28.4520 EPtot = -54.1169
- BOND = 6.7468 ANGLE = 17.6395 DIHED = 24.5516
- 1-4 NB = 6.3532 1-4 EEL = 185.1368 VDWAALS = 3.4959
- EELEC = -298.0406 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.834142 1.206796 -1.635110
- | RE_POSITION Moving by -1.344319 0.963243 -0.251317
- | RE_POSITION Moving by -3.322729 1.368265 0.747151
- | RE_POSITION Moving by 1.250924 -1.413036 -0.564512
- | RE_POSITION Moving by -1.835863 -1.629456 0.895747
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 318.41 PRESS = 0.0
- Etot = -26.6599 EKtot = 29.1059 EPtot = -55.7658
- BOND = 3.6057 ANGLE = 26.3223 DIHED = 22.8623
- 1-4 NB = 6.0223 1-4 EEL = 183.2003 VDWAALS = 2.0070
- EELEC = -299.7856 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.823223 -0.030388 0.890022
- | RE_POSITION Moving by -1.982997 -1.609915 2.878903
- | RE_POSITION Moving by 1.500721 2.082497 0.295304
- | RE_POSITION Moving by -0.806547 0.329180 -0.350698
- | RE_POSITION Moving by -0.577520 -2.305575 -1.643794
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 277.99 PRESS = 0.0
- Etot = -22.4899 EKtot = 25.4112 EPtot = -47.9011
- BOND = 8.5007 ANGLE = 22.3923 DIHED = 25.8044
- 1-4 NB = 4.0556 1-4 EEL = 180.8450 VDWAALS = 2.2909
- EELEC = -291.7901 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.580345 -1.332672 0.143237
- | RE_POSITION Moving by -0.238249 -1.041728 1.264826
- | RE_POSITION Moving by -0.092887 2.307668 -0.198310
- | RE_POSITION Moving by -0.254801 -1.206917 -2.595097
- | RE_POSITION Moving by 1.453839 -1.166246 -0.423682
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 260.01 PRESS = 0.0
- Etot = -30.7257 EKtot = 23.7679 EPtot = -54.4937
- BOND = 8.6245 ANGLE = 22.0820 DIHED = 26.2227
- 1-4 NB = 5.9632 1-4 EEL = 179.7752 VDWAALS = 1.0356
- EELEC = -298.1970 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.991369 0.221568 -0.133011
- | RE_POSITION Moving by -1.450945 0.162065 0.539235
- | RE_POSITION Moving by -0.743171 0.664416 0.500446
- | RE_POSITION Moving by 2.261131 2.121313 0.782766
- | RE_POSITION Moving by 1.098101 0.306204 0.206322
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 344.25 PRESS = 0.0
- Etot = -25.4076 EKtot = 31.4680 EPtot = -56.8756
- BOND = 8.8117 ANGLE = 18.8127 DIHED = 25.1872
- 1-4 NB = 3.8255 1-4 EEL = 178.7984 VDWAALS = 7.4284
- EELEC = -299.7396 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.859084 -1.067513 -2.015682
- | RE_POSITION Moving by 0.504441 0.370480 1.301773
- | RE_POSITION Moving by -1.926517 -0.200841 -0.076835
- | RE_POSITION Moving by -3.214979 0.151138 -0.326800
- | RE_POSITION Moving by -0.673982 -0.159656 0.472916
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 293.28 PRESS = 0.0
- Etot = -30.0477 EKtot = 26.8086 EPtot = -56.8563
- BOND = 7.6361 ANGLE = 26.3211 DIHED = 22.6502
- 1-4 NB = 3.9623 1-4 EEL = 182.6458 VDWAALS = -0.0759
- EELEC = -299.9960 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.325493 0.665803 2.230346
- | RE_POSITION Moving by -0.499330 -0.325331 0.416475
- | RE_POSITION Moving by -0.354615 1.298198 -1.184639
- | RE_POSITION Moving by 0.000208 -0.152010 -0.441846
- | RE_POSITION Moving by -1.233160 0.861565 -0.145516
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 371.06 PRESS = 0.0
- Etot = -13.2995 EKtot = 33.9190 EPtot = -47.2185
- BOND = 5.9883 ANGLE = 21.1998 DIHED = 30.4250
- 1-4 NB = 7.4485 1-4 EEL = 186.0122 VDWAALS = 5.1099
- EELEC = -303.4024 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.591534 0.015311 -3.541965
- | RE_POSITION Moving by -1.712679 1.087503 -2.476422
- | RE_POSITION Moving by 0.821148 0.988842 -1.168552
- | RE_POSITION Moving by 0.038239 0.633679 -1.287094
- | RE_POSITION Moving by -0.285558 1.725388 -0.889526
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 307.57 PRESS = 0.0
- Etot = -25.0212 EKtot = 28.1155 EPtot = -53.1368
- BOND = 5.0283 ANGLE = 29.7913 DIHED = 26.0686
- 1-4 NB = 5.1683 1-4 EEL = 180.9492 VDWAALS = 5.3865
- EELEC = -305.5290 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.109433 1.788551 -4.278437
- | RE_POSITION Moving by 0.304591 -0.684166 -1.429779
- | RE_POSITION Moving by 2.750083 0.100533 -0.553830
- | RE_POSITION Moving by -0.927773 1.198875 -0.120283
- | RE_POSITION Moving by -1.547917 0.092950 1.110437
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 423.41 PRESS = 0.0
- Etot = -16.7091 EKtot = 38.7041 EPtot = -55.4132
- BOND = 5.1626 ANGLE = 19.8389 DIHED = 26.3641
- 1-4 NB = 4.4768 1-4 EEL = 185.7208 VDWAALS = -1.6400
- EELEC = -295.3365 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.446442 -0.752368 -0.536464
- | RE_POSITION Moving by 1.355787 1.888085 -2.608495
- | RE_POSITION Moving by 0.309564 -0.155123 1.514351
- | RE_POSITION Moving by -1.038511 -2.051084 -0.566984
- | RE_POSITION Moving by -0.117869 -1.880674 0.755954
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 308.91 PRESS = 0.0
- Etot = -22.2975 EKtot = 28.2380 EPtot = -50.5355
- BOND = 9.4176 ANGLE = 26.1385 DIHED = 24.9126
- 1-4 NB = 4.5919 1-4 EEL = 177.4776 VDWAALS = 5.7596
- EELEC = -298.8333 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.297079 -0.430206 -1.547621
- | RE_POSITION Moving by 2.345822 0.151514 0.515814
- | RE_POSITION Moving by 2.789977 -0.826919 0.767373
- | RE_POSITION Moving by -1.470652 -4.522188 -2.198791
- | RE_POSITION Moving by -2.451863 -0.343488 -0.716907
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 301.39 PRESS = 0.0
- Etot = -26.4190 EKtot = 27.5501 EPtot = -53.9691
- BOND = 4.5772 ANGLE = 19.8678 DIHED = 25.2438
- 1-4 NB = 6.9660 1-4 EEL = 182.5292 VDWAALS = 6.2023
- EELEC = -299.3554 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.517893 -0.616586 0.212416
- | RE_POSITION Moving by 1.043099 -1.198119 -0.715417
- | RE_POSITION Moving by -2.006934 -1.183304 -1.581532
- | RE_POSITION Moving by -2.403645 -0.278778 0.607467
- | RE_POSITION Moving by -2.135822 1.120677 2.353624
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 271.16 PRESS = 0.0
- Etot = -22.0979 EKtot = 24.7870 EPtot = -46.8849
- BOND = 5.8579 ANGLE = 28.9688 DIHED = 28.2878
- 1-4 NB = 7.0304 1-4 EEL = 186.5768 VDWAALS = 1.4707
- EELEC = -305.0773 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.822350 0.154837 -1.210638
- | RE_POSITION Moving by 1.090904 0.843941 1.122684
- | RE_POSITION Moving by 0.482209 0.283214 -1.310245
- | RE_POSITION Moving by 1.672480 -0.191625 -1.356265
- | RE_POSITION Moving by -1.159825 -2.383766 0.428548
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 353.13 PRESS = 0.0
- Etot = -21.7234 EKtot = 32.2800 EPtot = -54.0034
- BOND = 7.6274 ANGLE = 26.6921 DIHED = 24.1484
- 1-4 NB = 4.9689 1-4 EEL = 180.4567 VDWAALS = 2.4363
- EELEC = -300.3333 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.409319 -3.765184 1.972178
- | RE_POSITION Moving by -3.926447 1.151462 2.441253
- | RE_POSITION Moving by -1.776496 0.079422 1.556644
- | RE_POSITION Moving by -1.660408 -0.475967 2.226708
- | RE_POSITION Moving by 0.814366 -0.556596 -0.027885
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 337.06 PRESS = 0.0
- Etot = -26.1133 EKtot = 30.8112 EPtot = -56.9245
- BOND = 6.3990 ANGLE = 21.2558 DIHED = 24.4135
- 1-4 NB = 3.4943 1-4 EEL = 181.3461 VDWAALS = -0.7037
- EELEC = -293.1294 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.847039 2.027554 -2.382821
- | RE_POSITION Moving by 1.241464 -1.513708 0.061064
- | RE_POSITION Moving by 0.730678 1.065245 -1.497925
- | RE_POSITION Moving by -0.456978 -0.500215 -0.092621
- | RE_POSITION Moving by 1.576358 0.388759 0.793645
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 302.98 PRESS = 0.0
- Etot = -31.3235 EKtot = 27.6953 EPtot = -59.0188
- BOND = 7.3520 ANGLE = 14.6463 DIHED = 23.5777
- 1-4 NB = 6.2135 1-4 EEL = 184.6309 VDWAALS = -1.5412
- EELEC = -293.8980 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.504706 2.367963 -1.120393
- | RE_POSITION Moving by 1.618852 -0.719241 -1.073755
- | RE_POSITION Moving by 0.026256 0.677458 -3.806605
- | RE_POSITION Moving by -0.856122 -0.309349 -1.487462
- | RE_POSITION Moving by 0.031885 -1.391098 -0.785857
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 224.27 PRESS = 0.0
- Etot = -38.7105 EKtot = 20.5010 EPtot = -59.2114
- BOND = 4.1686 ANGLE = 24.5565 DIHED = 22.3237
- 1-4 NB = 4.9451 1-4 EEL = 183.3967 VDWAALS = 2.1711
- EELEC = -300.7730 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.757365 0.161412 1.082769
- | RE_POSITION Moving by -1.131257 -2.759164 -0.990481
- | RE_POSITION Moving by -2.393703 -0.316676 -0.613804
- | RE_POSITION Moving by -1.695548 -0.002765 0.447402
- | RE_POSITION Moving by -0.347022 0.884891 0.098822
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 324.06 PRESS = 0.0
- Etot = -26.4553 EKtot = 29.6230 EPtot = -56.0783
- BOND = 7.5684 ANGLE = 24.1693 DIHED = 25.8669
- 1-4 NB = 4.9645 1-4 EEL = 182.4572 VDWAALS = 1.8508
- EELEC = -302.9556 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.298730 -0.345763 0.388215
- | RE_POSITION Moving by -0.509289 -1.542110 -0.594318
- | RE_POSITION Moving by -1.314298 1.467930 1.369946
- | RE_POSITION Moving by -2.016794 -0.748947 -0.189282
- | RE_POSITION Moving by -2.029702 0.402778 0.596274
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 372.40 PRESS = 0.0
- Etot = -22.7188 EKtot = 34.0418 EPtot = -56.7606
- BOND = 6.3623 ANGLE = 23.1211 DIHED = 23.2171
- 1-4 NB = 4.7688 1-4 EEL = 184.8225 VDWAALS = 0.5259
- EELEC = -299.5783 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.432739 0.200800 -1.373472
- | RE_POSITION Moving by -1.270714 -2.013874 -0.224108
- | RE_POSITION Moving by -1.534747 -0.665083 -3.076356
- | RE_POSITION Moving by 0.959655 0.940264 -1.360186
- | RE_POSITION Moving by -0.621142 0.112870 2.768373
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 324.82 PRESS = 0.0
- Etot = -26.5272 EKtot = 29.6919 EPtot = -56.2190
- BOND = 6.4258 ANGLE = 21.0515 DIHED = 25.5983
- 1-4 NB = 5.1910 1-4 EEL = 182.9903 VDWAALS = 0.0512
- EELEC = -297.5271 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.349714 -0.779542 -0.491402
- | RE_POSITION Moving by -1.411488 -0.109288 -2.742572
- | RE_POSITION Moving by -0.463136 -0.693614 -1.474777
- | RE_POSITION Moving by -0.068731 -1.879499 -0.706172
- | RE_POSITION Moving by -0.458509 -0.663335 -3.384172
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 346.95 PRESS = 0.0
- Etot = -19.9655 EKtot = 31.7146 EPtot = -51.6801
- BOND = 6.2783 ANGLE = 25.5237 DIHED = 24.7494
- 1-4 NB = 5.9218 1-4 EEL = 185.9555 VDWAALS = 1.1426
- EELEC = -301.2515 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.927953 -0.303050 -2.496089
- | RE_POSITION Moving by -0.490332 1.098817 2.995736
- | RE_POSITION Moving by -1.327291 -0.683183 -3.060707
- | RE_POSITION Moving by 1.202687 2.410369 -1.742353
- | RE_POSITION Moving by 1.451134 2.304232 1.575407
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 364.57 PRESS = 0.0
- Etot = -16.4457 EKtot = 33.3257 EPtot = -49.7713
- BOND = 7.0539 ANGLE = 27.6007 DIHED = 23.1370
- 1-4 NB = 6.0641 1-4 EEL = 180.8720 VDWAALS = 8.0336
- EELEC = -302.5327 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.434115 -1.692766 -0.620319
- | RE_POSITION Moving by 0.378013 0.732851 -1.233183
- | RE_POSITION Moving by -0.604143 -0.333090 -1.091094
- | RE_POSITION Moving by 1.892946 -1.250468 1.011247
- | RE_POSITION Moving by 0.910571 -0.776894 -1.486632
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 293.46 PRESS = 0.0
- Etot = -24.7066 EKtot = 26.8258 EPtot = -51.5324
- BOND = 8.4184 ANGLE = 23.5307 DIHED = 27.6314
- 1-4 NB = 3.8103 1-4 EEL = 180.6635 VDWAALS = 1.0959
- EELEC = -296.6826 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.740156 1.650931 0.212503
- | RE_POSITION Moving by 1.578752 -1.059736 3.304223
- | RE_POSITION Moving by 2.433902 -2.411068 -0.516402
- | RE_POSITION Moving by 0.829007 -0.713285 1.948498
- | RE_POSITION Moving by 2.307025 0.005335 2.435867
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 365.75 PRESS = 0.0
- Etot = -14.7849 EKtot = 33.4337 EPtot = -48.2186
- BOND = 4.8348 ANGLE = 29.0546 DIHED = 24.6160
- 1-4 NB = 7.6054 1-4 EEL = 179.4373 VDWAALS = 4.3613
- EELEC = -298.1280 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.896189 1.157667 1.640947
- | RE_POSITION Moving by -1.564442 0.176736 -2.839441
- | RE_POSITION Moving by -0.683764 2.170738 -1.203012
- | RE_POSITION Moving by 1.669237 1.098908 -1.981446
- | RE_POSITION Moving by 1.713287 0.392851 -1.322466
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 311.77 PRESS = 0.0
- Etot = -26.9659 EKtot = 28.4990 EPtot = -55.4649
- BOND = 9.1730 ANGLE = 20.6428 DIHED = 27.9264
- 1-4 NB = 4.4470 1-4 EEL = 187.5047 VDWAALS = 1.6167
- EELEC = -306.7755 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.987274 0.983397 -1.067305
- | RE_POSITION Moving by -1.279094 -0.746448 -0.109018
- | RE_POSITION Moving by -0.245297 -0.815523 -1.842276
- | RE_POSITION Moving by -0.392355 -0.009521 -3.061900
- | RE_POSITION Moving by 1.188851 0.084383 -1.520824
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 265.74 PRESS = 0.0
- Etot = -33.2803 EKtot = 24.2915 EPtot = -57.5719
- BOND = 6.4677 ANGLE = 21.5126 DIHED = 26.5059
- 1-4 NB = 4.1788 1-4 EEL = 184.6167 VDWAALS = 2.9510
- EELEC = -303.8046 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.580809 -0.847785 -1.872207
- | RE_POSITION Moving by 1.046233 0.394748 -1.447920
- | RE_POSITION Moving by -0.001602 -0.706421 -0.738900
- | RE_POSITION Moving by 0.347740 -1.744663 -0.819304
- | RE_POSITION Moving by 0.207270 0.800513 -0.621394
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 313.82 PRESS = 0.0
- Etot = -24.8564 EKtot = 28.6863 EPtot = -53.5426
- BOND = 8.6104 ANGLE = 25.5765 DIHED = 25.9889
- 1-4 NB = 5.5756 1-4 EEL = 187.3874 VDWAALS = 1.0651
- EELEC = -307.7464 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.630370 0.201688 -3.013441
- | RE_POSITION Moving by -0.334347 0.729869 -0.556309
- | RE_POSITION Moving by 1.088168 1.567835 -0.236164
- | RE_POSITION Moving by -2.246620 0.661398 1.524923
- | RE_POSITION Moving by -0.642548 -1.709788 1.430101
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 264.03 PRESS = 0.0
- Etot = -35.3511 EKtot = 24.1348 EPtot = -59.4858
- BOND = 6.9873 ANGLE = 20.0992 DIHED = 24.7780
- 1-4 NB = 3.8197 1-4 EEL = 181.1484 VDWAALS = 0.6839
- EELEC = -297.0022 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.950819 -0.610262 0.030441
- | RE_POSITION Moving by 0.505415 -1.999144 -3.081427
- | RE_POSITION Moving by 0.174635 -0.839715 1.225518
- | RE_POSITION Moving by 0.935529 -1.611685 -0.417550
- | RE_POSITION Moving by 3.354919 -2.454191 0.920020
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 274.05 PRESS = 0.0
- Etot = -32.8675 EKtot = 25.0510 EPtot = -57.9184
- BOND = 7.9510 ANGLE = 25.1413 DIHED = 23.5315
- 1-4 NB = 3.2746 1-4 EEL = 185.1844 VDWAALS = 3.0177
- EELEC = -306.0189 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.409400 1.438776 -1.012905
- | RE_POSITION Moving by 1.372979 2.031820 -4.222756
- | RE_POSITION Moving by 1.898319 1.538554 -3.863232
- | RE_POSITION Moving by -1.764371 -0.259793 -0.155134
- | RE_POSITION Moving by -1.688444 3.363939 -0.094838
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 278.24 PRESS = 0.0
- Etot = -28.0250 EKtot = 25.4340 EPtot = -53.4589
- BOND = 3.4843 ANGLE = 26.2034 DIHED = 26.9929
- 1-4 NB = 5.2395 1-4 EEL = 180.1667 VDWAALS = -0.4326
- EELEC = -295.1132 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.773446 1.713259 1.466772
- | RE_POSITION Moving by 0.358218 -0.040878 -1.235444
- | RE_POSITION Moving by -0.211369 -0.093324 -0.322891
- | RE_POSITION Moving by -1.292756 1.410021 3.357413
- | RE_POSITION Moving by 0.595013 0.413341 2.292122
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 264.97 PRESS = 0.0
- Etot = -26.9731 EKtot = 24.2207 EPtot = -51.1938
- BOND = 6.0402 ANGLE = 27.8602 DIHED = 23.3417
- 1-4 NB = 7.0229 1-4 EEL = 182.9615 VDWAALS = 3.2029
- EELEC = -301.6232 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.659870 -0.374186 1.117589
- | RE_POSITION Moving by -0.513082 1.173731 -0.506451
- | RE_POSITION Moving by 2.594134 0.842350 -4.147599
- | RE_POSITION Moving by 2.855082 2.122458 -1.679178
- | RE_POSITION Moving by 0.795546 2.601240 2.408296
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 293.58 PRESS = 0.0
- Etot = -26.3823 EKtot = 26.8365 EPtot = -53.2188
- BOND = 4.9726 ANGLE = 25.0724 DIHED = 26.4192
- 1-4 NB = 6.6938 1-4 EEL = 182.5204 VDWAALS = 1.9490
- EELEC = -300.8462 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.343173 3.488871 2.577474
- | RE_POSITION Moving by -0.697403 -0.266276 -0.919013
- | RE_POSITION Moving by -2.065153 -1.468185 -0.282570
- | RE_POSITION Moving by -0.764060 -0.551278 -1.279050
- | RE_POSITION Moving by -2.802584 1.592994 0.253091
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 314.49 PRESS = 0.0
- Etot = -29.9223 EKtot = 28.7475 EPtot = -58.6698
- BOND = 6.0352 ANGLE = 20.7741 DIHED = 27.6587
- 1-4 NB = 5.1319 1-4 EEL = 185.0861 VDWAALS = 7.1547
- EELEC = -310.5106 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.112641 -3.037854 -1.598538
- | RE_POSITION Moving by -0.398639 -1.334995 -0.127641
- | RE_POSITION Moving by 1.647525 1.103733 1.096157
- | RE_POSITION Moving by 1.232078 0.051023 3.850301
- | RE_POSITION Moving by 0.526673 1.886225 3.296776
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 185.66 PRESS = 0.0
- Etot = -38.7979 EKtot = 16.9712 EPtot = -55.7690
- BOND = 4.3409 ANGLE = 22.8336 DIHED = 28.8728
- 1-4 NB = 6.1933 1-4 EEL = 181.3436 VDWAALS = 1.4141
- EELEC = -300.7674 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.066070 -2.080304 -0.913254
- | RE_POSITION Moving by 0.987993 -2.749261 -0.161076
- | RE_POSITION Moving by -0.622025 -3.013646 -0.097664
- | RE_POSITION Moving by 0.682165 -0.174191 -0.928284
- | RE_POSITION Moving by 2.040134 -3.545903 3.881245
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 264.45 PRESS = 0.0
- Etot = -25.5871 EKtot = 24.1737 EPtot = -49.7608
- BOND = 8.6313 ANGLE = 21.0755 DIHED = 31.9839
- 1-4 NB = 4.2635 1-4 EEL = 183.7043 VDWAALS = 5.2108
- EELEC = -304.6301 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.590111 1.469432 1.446847
- | RE_POSITION Moving by 3.743411 0.303072 -2.172667
- | RE_POSITION Moving by 1.268656 -2.704257 -1.455599
- | RE_POSITION Moving by -2.097313 0.044326 1.215400
- | RE_POSITION Moving by 1.584983 0.807565 1.011969
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 262.15 PRESS = 0.0
- Etot = -22.7547 EKtot = 23.9637 EPtot = -46.7184
- BOND = 11.0472 ANGLE = 25.1564 DIHED = 24.3016
- 1-4 NB = 4.7070 1-4 EEL = 176.0451 VDWAALS = 10.9055
- EELEC = -298.8812 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.357020 0.781583 0.841534
- | RE_POSITION Moving by -2.890583 -0.922540 1.688700
- | RE_POSITION Moving by -0.324325 0.984155 1.732351
- | RE_POSITION Moving by -1.006856 -0.811767 0.974586
- | RE_POSITION Moving by -0.952507 2.490239 -1.241701
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 293.72 PRESS = 0.0
- Etot = -32.6111 EKtot = 26.8489 EPtot = -59.4600
- BOND = 6.5853 ANGLE = 21.3070 DIHED = 22.0890
- 1-4 NB = 6.0227 1-4 EEL = 180.3385 VDWAALS = 4.9534
- EELEC = -300.7560 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.121341 0.702176 -1.429261
- | RE_POSITION Moving by -1.777795 0.206723 -0.522412
- | RE_POSITION Moving by -1.327089 -1.062246 -0.472762
- | RE_POSITION Moving by 2.958732 0.357585 1.171823
- | RE_POSITION Moving by -0.463144 -0.376742 2.486276
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 243.09 PRESS = 0.0
- Etot = -32.2885 EKtot = 22.2208 EPtot = -54.5093
- BOND = 7.7734 ANGLE = 25.9165 DIHED = 25.2509
- 1-4 NB = 4.7331 1-4 EEL = 180.3918 VDWAALS = 6.7837
- EELEC = -305.3585 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.612015 0.870787 -0.247421
- | RE_POSITION Moving by -0.588403 1.001755 1.170880
- | RE_POSITION Moving by -2.862548 2.399812 -1.472467
- | RE_POSITION Moving by 1.049222 -1.076140 -1.408144
- | RE_POSITION Moving by 2.393623 -1.611110 -0.076068
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 290.08 PRESS = 0.0
- Etot = -26.3916 EKtot = 26.5163 EPtot = -52.9080
- BOND = 6.4351 ANGLE = 23.9595 DIHED = 25.7983
- 1-4 NB = 5.9777 1-4 EEL = 182.6221 VDWAALS = 1.2168
- EELEC = -298.9175 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.530884 -0.003632 -0.681093
- | RE_POSITION Moving by 0.609973 -1.061735 1.004062
- | RE_POSITION Moving by -0.032410 1.504138 0.622946
- | RE_POSITION Moving by -2.928131 0.759412 1.602928
- | RE_POSITION Moving by -0.445170 1.082664 2.076286
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 272.03 PRESS = 0.0
- Etot = -31.9060 EKtot = 24.8666 EPtot = -56.7726
- BOND = 3.3115 ANGLE = 25.0976 DIHED = 26.0168
- 1-4 NB = 4.8924 1-4 EEL = 181.5790 VDWAALS = 1.8665
- EELEC = -299.5363 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.482697 -0.294097 0.819456
- | RE_POSITION Moving by -0.906420 -1.062453 1.014776
- | RE_POSITION Moving by -0.041300 -0.841011 0.316630
- | RE_POSITION Moving by 0.672141 -1.114768 -1.861089
- | RE_POSITION Moving by 1.892041 -1.494694 0.297755
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 269.37 PRESS = 0.0
- Etot = -32.3999 EKtot = 24.6236 EPtot = -57.0236
- BOND = 5.6379 ANGLE = 23.2767 DIHED = 23.9518
- 1-4 NB = 4.9041 1-4 EEL = 188.3522 VDWAALS = -0.8835
- EELEC = -302.2628 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.255068 1.543746 -1.765704
- | RE_POSITION Moving by 2.751568 0.438597 1.825338
- | RE_POSITION Moving by 0.767837 2.001022 -0.556733
- | RE_POSITION Moving by 0.533739 1.153499 1.106997
- | RE_POSITION Moving by -0.064151 2.830448 -0.509255
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 259.48 PRESS = 0.0
- Etot = -38.0084 EKtot = 23.7191 EPtot = -61.7275
- BOND = 7.1826 ANGLE = 19.7285 DIHED = 22.6528
- 1-4 NB = 6.2542 1-4 EEL = 183.6555 VDWAALS = 0.3080
- EELEC = -301.5091 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.617446 -0.619464 2.558867
- | RE_POSITION Moving by 3.211070 0.559025 3.110972
- | RE_POSITION Moving by 0.493995 0.740583 -0.435039
- | RE_POSITION Moving by 0.774409 -1.625672 1.271241
- | RE_POSITION Moving by 1.604221 2.860977 0.840922
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 326.89 PRESS = 0.0
- Etot = -21.2125 EKtot = 29.8816 EPtot = -51.0940
- BOND = 10.4540 ANGLE = 19.8983 DIHED = 23.8696
- 1-4 NB = 4.0624 1-4 EEL = 175.7309 VDWAALS = 7.6779
- EELEC = -292.7871 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.417463 0.816171 -1.491836
- | RE_POSITION Moving by -0.961639 -0.269376 -1.285685
- | RE_POSITION Moving by -0.618482 -0.355761 0.173429
- | RE_POSITION Moving by -0.301302 1.485649 -0.543337
- | RE_POSITION Moving by 0.349676 1.802197 2.129209
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 346.44 PRESS = 0.0
- Etot = -27.5579 EKtot = 31.6681 EPtot = -59.2260
- BOND = 7.9421 ANGLE = 16.5977 DIHED = 24.9884
- 1-4 NB = 5.5546 1-4 EEL = 181.4008 VDWAALS = 1.1831
- EELEC = -296.8926 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.231433 -0.937199 1.537691
- | RE_POSITION Moving by 1.361098 -1.470647 0.810381
- | RE_POSITION Moving by 0.305890 0.516510 -2.224299
- | RE_POSITION Moving by -0.641779 0.101451 -1.881966
- | RE_POSITION Moving by 0.778464 -2.791434 1.423638
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 325.41 PRESS = 0.0
- Etot = -22.2085 EKtot = 29.7461 EPtot = -51.9547
- BOND = 7.5111 ANGLE = 26.8763 DIHED = 24.7242
- 1-4 NB = 5.4905 1-4 EEL = 184.8424 VDWAALS = 4.7786
- EELEC = -306.1777 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.262796 -2.183392 -2.864310
- | RE_POSITION Moving by -3.258878 0.915916 0.939518
- | RE_POSITION Moving by 1.681813 0.020286 0.776799
- | RE_POSITION Moving by -1.441024 -0.226495 0.525581
- | RE_POSITION Moving by 1.609539 -2.003192 0.333838
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 380.21 PRESS = 0.0
- Etot = -16.8451 EKtot = 34.7553 EPtot = -51.6005
- BOND = 4.2541 ANGLE = 30.5696 DIHED = 25.9557
- 1-4 NB = 4.6193 1-4 EEL = 177.2158 VDWAALS = 1.8569
- EELEC = -296.0718 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.397370 3.385774 0.597641
- | RE_POSITION Moving by -1.142553 2.915454 0.601508
- | RE_POSITION Moving by -0.454926 1.528568 2.674248
- | RE_POSITION Moving by -1.636244 -1.569425 2.374193
- | RE_POSITION Moving by -0.154161 -0.235373 1.517006
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 302.12 PRESS = 0.0
- Etot = -33.9591 EKtot = 27.6170 EPtot = -61.5761
- BOND = 8.2396 ANGLE = 12.9224 DIHED = 27.0394
- 1-4 NB = 5.1918 1-4 EEL = 182.6093 VDWAALS = 3.3474
- EELEC = -300.9261 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.993956 -1.181031 1.131754
- | RE_POSITION Moving by -1.653649 -3.487333 -1.883127
- | RE_POSITION Moving by -0.989740 0.930218 1.484842
- | RE_POSITION Moving by 1.468835 0.531186 2.109285
- | RE_POSITION Moving by 1.302176 -0.349211 2.643140
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 255.00 PRESS = 0.0
- Etot = -32.4958 EKtot = 23.3101 EPtot = -55.8059
- BOND = 6.0794 ANGLE = 24.6793 DIHED = 25.8081
- 1-4 NB = 4.5202 1-4 EEL = 184.8890 VDWAALS = 0.6095
- EELEC = -302.3913 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.484788 -0.404743 -1.436899
- | RE_POSITION Moving by -2.002979 -1.837466 0.157673
- | RE_POSITION Moving by 0.003807 0.561935 -2.781679
- | RE_POSITION Moving by -1.583422 -1.448319 -0.681951
- | RE_POSITION Moving by -1.234448 0.468896 0.624263
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 276.11 PRESS = 0.0
- Etot = -30.4156 EKtot = 25.2393 EPtot = -55.6549
- BOND = 6.5026 ANGLE = 22.1839 DIHED = 27.0563
- 1-4 NB = 3.6780 1-4 EEL = 186.4732 VDWAALS = 1.9860
- EELEC = -303.5349 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.393167 1.871450 -1.172796
- | RE_POSITION Moving by 0.953250 -0.878180 -0.737077
- | RE_POSITION Moving by 0.208972 0.549360 0.125802
- | RE_POSITION Moving by 2.587940 -1.670993 -0.061864
- | RE_POSITION Moving by 0.443681 1.271524 3.328999
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 332.72 PRESS = 0.0
- Etot = -25.6347 EKtot = 30.4146 EPtot = -56.0493
- BOND = 6.6839 ANGLE = 21.8006 DIHED = 25.3577
- 1-4 NB = 5.3745 1-4 EEL = 185.1404 VDWAALS = 3.2192
- EELEC = -303.6255 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.710865 -1.754354 0.471493
- | RE_POSITION Moving by -1.667226 0.066711 -2.542660
- | RE_POSITION Moving by 2.794405 0.900733 -1.131810
- | RE_POSITION Moving by -0.078185 0.059024 -2.779130
- | RE_POSITION Moving by 0.911717 -0.508470 -0.179175
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 258.30 PRESS = 0.0
- Etot = -34.5876 EKtot = 23.6114 EPtot = -58.1990
- BOND = 3.5604 ANGLE = 17.6971 DIHED = 23.5613
- 1-4 NB = 6.2354 1-4 EEL = 183.3821 VDWAALS = 3.5645
- EELEC = -296.1997 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.131640 -2.170843 -0.006493
- | RE_POSITION Moving by -1.011031 -1.207413 -3.220147
- | RE_POSITION Moving by 0.571511 0.197960 -0.627000
- | RE_POSITION Moving by -0.909054 -0.084068 -2.251077
- | RE_POSITION Moving by 1.366208 -0.308576 -0.801632
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 338.35 PRESS = 0.0
- Etot = -26.7652 EKtot = 30.9287 EPtot = -57.6940
- BOND = 4.6426 ANGLE = 16.8757 DIHED = 23.8975
- 1-4 NB = 5.9610 1-4 EEL = 180.2048 VDWAALS = 4.5858
- EELEC = -293.8613 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.768099 1.669137 -0.597529
- | RE_POSITION Moving by 1.085021 -0.112845 -0.155674
- | RE_POSITION Moving by 0.363839 1.949095 -1.184652
- | RE_POSITION Moving by 2.704858 -0.467702 -1.235803
- | RE_POSITION Moving by 0.033176 -2.101844 -1.816206
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 369.47 PRESS = 0.0
- Etot = -21.3151 EKtot = 33.7740 EPtot = -55.0891
- BOND = 4.9720 ANGLE = 24.8240 DIHED = 30.2061
- 1-4 NB = 4.2187 1-4 EEL = 181.7416 VDWAALS = 1.0122
- EELEC = -302.0638 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.861818 -0.005625 -0.459525
- | RE_POSITION Moving by 1.141872 1.804555 0.666442
- | RE_POSITION Moving by 0.141647 -2.029320 2.107140
- | RE_POSITION Moving by -0.595391 -0.655102 0.114716
- | RE_POSITION Moving by -1.191002 -0.537886 -2.340544
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 327.48 PRESS = 0.0
- Etot = -25.2575 EKtot = 29.9351 EPtot = -55.1925
- BOND = 9.1144 ANGLE = 20.0550 DIHED = 28.6437
- 1-4 NB = 5.2220 1-4 EEL = 181.4137 VDWAALS = 2.7901
- EELEC = -302.4315 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.323956 -3.119708 -1.188303
- | RE_POSITION Moving by 2.758439 -2.586220 -0.472009
- | RE_POSITION Moving by 1.197900 -1.610907 0.345481
- | RE_POSITION Moving by -1.365644 0.926031 -0.322551
- | RE_POSITION Moving by -3.126963 -0.916330 -0.280141
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 343.11 PRESS = 0.0
- Etot = -28.4753 EKtot = 31.3639 EPtot = -59.8392
- BOND = 2.4011 ANGLE = 22.0749 DIHED = 24.3662
- 1-4 NB = 6.1297 1-4 EEL = 188.4356 VDWAALS = 4.7012
- EELEC = -307.9478 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.156903 -1.902106 -1.208876
- | RE_POSITION Moving by 1.395050 0.163535 -3.320537
- | RE_POSITION Moving by -0.710896 0.137333 -1.209919
- | RE_POSITION Moving by 0.015063 1.920128 0.048195
- | RE_POSITION Moving by 0.197185 2.585834 -1.057270
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 230.36 PRESS = 0.0
- Etot = -31.1013 EKtot = 21.0573 EPtot = -52.1587
- BOND = 8.0646 ANGLE = 20.9467 DIHED = 24.1409
- 1-4 NB = 5.9214 1-4 EEL = 184.0808 VDWAALS = 7.9629
- EELEC = -303.2760 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.005349 0.320555 1.897739
- | RE_POSITION Moving by 0.687059 0.997169 -0.282917
- | RE_POSITION Moving by -1.654453 -0.600150 1.360420
- | RE_POSITION Moving by 0.895823 -2.173718 1.608956
- | RE_POSITION Moving by 1.989967 -0.246286 1.104723
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 266.86 PRESS = 0.0
- Etot = -29.2731 EKtot = 24.3937 EPtot = -53.6668
- BOND = 4.5107 ANGLE = 25.4129 DIHED = 25.8672
- 1-4 NB = 5.2267 1-4 EEL = 180.7293 VDWAALS = 0.6626
- EELEC = -296.0762 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.092489 0.072346 -0.017044
- | RE_POSITION Moving by 0.855193 -0.676647 0.578373
- | RE_POSITION Moving by -2.256390 2.292731 -0.749911
- | RE_POSITION Moving by 0.964777 1.406924 1.500133
- | RE_POSITION Moving by 5.005178 0.072644 -2.536648
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 340.50 PRESS = 0.0
- Etot = -27.9501 EKtot = 31.1255 EPtot = -59.0756
- BOND = 3.4847 ANGLE = 22.8597 DIHED = 25.1740
- 1-4 NB = 6.2998 1-4 EEL = 184.2499 VDWAALS = 2.4330
- EELEC = -303.5766 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.823929 -0.165269 0.463816
- | RE_POSITION Moving by 3.105673 1.198066 2.236351
- | RE_POSITION Moving by 0.379073 2.414456 3.366548
- | RE_POSITION Moving by 0.776485 1.596414 -0.327451
- | RE_POSITION Moving by -1.934982 -0.541482 0.223132
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 244.08 PRESS = 0.0
- Etot = -30.5785 EKtot = 22.3119 EPtot = -52.8903
- BOND = 6.5893 ANGLE = 24.7832 DIHED = 26.8443
- 1-4 NB = 4.7952 1-4 EEL = 185.5646 VDWAALS = 4.6117
- EELEC = -306.0785 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.304568 -0.846797 1.313680
- | RE_POSITION Moving by -2.299230 -2.293353 1.289956
- | RE_POSITION Moving by 0.113320 -1.167674 -1.810245
- | RE_POSITION Moving by -1.800276 -0.567917 2.798595
- | RE_POSITION Moving by -0.472833 -1.120503 2.793986
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 255.22 PRESS = 0.0
- Etot = -35.2425 EKtot = 23.3303 EPtot = -58.5728
- BOND = 2.6002 ANGLE = 21.0032 DIHED = 25.5209
- 1-4 NB = 4.4053 1-4 EEL = 187.7484 VDWAALS = 4.8014
- EELEC = -304.6522 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.393633 0.500507 -3.561145
- | RE_POSITION Moving by -1.973244 1.250666 -2.554052
- | RE_POSITION Moving by 1.945814 -0.095721 -0.249381
- | RE_POSITION Moving by -3.339479 -2.164695 1.072116
- | RE_POSITION Moving by 0.553421 -3.870209 -1.364563
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 333.74 PRESS = 0.0
- Etot = -20.2882 EKtot = 30.5070 EPtot = -50.7953
- BOND = 8.0312 ANGLE = 22.8259 DIHED = 27.9121
- 1-4 NB = 4.7931 1-4 EEL = 184.8569 VDWAALS = -0.1475
- EELEC = -299.0669 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.456505 -0.629575 -1.404639
- | RE_POSITION Moving by -0.973455 0.442356 0.517237
- | RE_POSITION Moving by -0.065514 -1.447059 -0.495705
- | RE_POSITION Moving by -1.395655 -2.251853 -2.225926
- | RE_POSITION Moving by -1.772318 0.353232 -1.729232
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 316.64 PRESS = 0.0
- Etot = -22.6270 EKtot = 28.9447 EPtot = -51.5717
- BOND = 7.2513 ANGLE = 29.0621 DIHED = 24.4604
- 1-4 NB = 4.7157 1-4 EEL = 185.6381 VDWAALS = 2.0251
- EELEC = -304.7244 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.177729 -0.024499 -1.610455
- | RE_POSITION Moving by -0.197017 1.172723 -1.222123
- | RE_POSITION Moving by -2.226400 1.047418 -0.831557
- | RE_POSITION Moving by -2.585442 0.992609 -4.253478
- | RE_POSITION Moving by -1.688335 -0.035730 -0.860703
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 316.16 PRESS = 0.0
- Etot = -23.1052 EKtot = 28.9008 EPtot = -52.0061
- BOND = 7.0234 ANGLE = 24.6847 DIHED = 24.8336
- 1-4 NB = 4.1723 1-4 EEL = 180.4099 VDWAALS = 3.0263
- EELEC = -296.1563 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.838433 1.369221 1.816934
- | RE_POSITION Moving by -0.399666 0.409328 1.114177
- | RE_POSITION Moving by 1.356198 -0.322396 0.261959
- | RE_POSITION Moving by 2.569234 -0.091277 0.355773
- | RE_POSITION Moving by 1.004997 2.265098 0.895405
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 306.82 PRESS = 0.0
- Etot = -23.0457 EKtot = 28.0471 EPtot = -51.0927
- BOND = 4.5144 ANGLE = 27.0116 DIHED = 27.2947
- 1-4 NB = 5.9084 1-4 EEL = 184.2485 VDWAALS = 4.5311
- EELEC = -304.6014 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.555089 2.387322 2.940476
- | RE_POSITION Moving by 0.674958 1.483146 3.843098
- | RE_POSITION Moving by 0.419293 3.479701 1.548745
- | RE_POSITION Moving by 2.207120 2.315763 0.570636
- | RE_POSITION Moving by -2.597010 0.413703 -0.348131
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 313.57 PRESS = 0.0
- Etot = -32.3010 EKtot = 28.6639 EPtot = -60.9649
- BOND = 6.5631 ANGLE = 18.6045 DIHED = 24.6688
- 1-4 NB = 4.0401 1-4 EEL = 178.6130 VDWAALS = 2.0471
- EELEC = -295.5016 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.980796 1.438528 0.949166
- | RE_POSITION Moving by -3.036315 -1.507540 1.464513
- | RE_POSITION Moving by -2.257114 -2.325485 -1.208271
- | RE_POSITION Moving by 1.122553 2.113326 0.784107
- | RE_POSITION Moving by 0.490814 0.469531 -2.636214
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 279.36 PRESS = 0.0
- Etot = -29.1142 EKtot = 25.5368 EPtot = -54.6510
- BOND = 7.9785 ANGLE = 19.7312 DIHED = 24.9621
- 1-4 NB = 6.0659 1-4 EEL = 182.2141 VDWAALS = 5.3732
- EELEC = -300.9760 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.938661 -0.041084 -0.230088
- | RE_POSITION Moving by -2.272103 -0.791563 2.308939
- | RE_POSITION Moving by -0.688848 -2.152284 0.024488
- | RE_POSITION Moving by 0.118214 -0.239996 -1.104340
- | RE_POSITION Moving by 1.971783 0.213957 -1.460605
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 274.05 PRESS = 0.0
- Etot = -28.8397 EKtot = 25.0512 EPtot = -53.8910
- BOND = 7.9869 ANGLE = 21.5728 DIHED = 26.0002
- 1-4 NB = 4.6735 1-4 EEL = 185.0696 VDWAALS = 3.2420
- EELEC = -302.4359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.496683 2.380017 0.373567
- | RE_POSITION Moving by 1.383357 1.910817 -0.898123
- | RE_POSITION Moving by -0.134832 3.341564 -0.052840
- | RE_POSITION Moving by 0.660932 -0.676300 0.401770
- | RE_POSITION Moving by 2.013083 0.451940 -0.493781
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 248.91 PRESS = 0.0
- Etot = -28.8550 EKtot = 22.7535 EPtot = -51.6085
- BOND = 4.6843 ANGLE = 30.1995 DIHED = 20.0956
- 1-4 NB = 5.7316 1-4 EEL = 180.1116 VDWAALS = 9.3190
- EELEC = -301.7502 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.692726 -1.170632 0.036641
- | RE_POSITION Moving by 2.173494 1.196627 1.058455
- | RE_POSITION Moving by -1.071253 -0.736693 -0.796281
- | RE_POSITION Moving by -1.316291 -0.208881 -0.988966
- | RE_POSITION Moving by -0.937966 -0.020131 -1.888396
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 267.51 PRESS = 0.0
- Etot = -27.4005 EKtot = 24.4534 EPtot = -51.8539
- BOND = 10.2012 ANGLE = 29.7780 DIHED = 24.0426
- 1-4 NB = 3.8142 1-4 EEL = 183.3884 VDWAALS = 4.2177
- EELEC = -307.2959 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.846420 -0.674333 -1.616577
- | RE_POSITION Moving by -0.023146 -0.545580 0.480632
- | RE_POSITION Moving by -1.536560 -0.713890 -0.648464
- | RE_POSITION Moving by -0.531207 1.392099 2.593063
- | RE_POSITION Moving by 1.368123 0.291925 0.321620
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 270.55 PRESS = 0.0
- Etot = -30.2759 EKtot = 24.7310 EPtot = -55.0069
- BOND = 7.2374 ANGLE = 22.5868 DIHED = 25.6655
- 1-4 NB = 3.9599 1-4 EEL = 186.3362 VDWAALS = -0.9064
- EELEC = -299.8863 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.889805 1.478749 2.196872
- | RE_POSITION Moving by 0.183358 1.352297 0.756360
- | RE_POSITION Moving by -0.500369 1.915868 1.398791
- | RE_POSITION Moving by -1.872619 -1.013789 -2.217326
- | RE_POSITION Moving by -0.265957 0.708430 -1.187661
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 289.25 PRESS = 0.0
- Etot = -30.5145 EKtot = 26.4405 EPtot = -56.9550
- BOND = 5.5170 ANGLE = 25.5079 DIHED = 23.2273
- 1-4 NB = 5.3994 1-4 EEL = 178.9753 VDWAALS = 2.0623
- EELEC = -297.6441 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.765276 2.013512 -0.621867
- | RE_POSITION Moving by 2.025429 2.703047 -1.021615
- | RE_POSITION Moving by 1.938505 -1.322885 -1.006966
- | RE_POSITION Moving by 0.324265 0.099431 -0.485297
- | RE_POSITION Moving by -2.530721 -0.204313 0.470711
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 302.61 PRESS = 0.0
- Etot = -25.0595 EKtot = 27.6618 EPtot = -52.7213
- BOND = 9.4659 ANGLE = 22.0683 DIHED = 24.7740
- 1-4 NB = 4.3831 1-4 EEL = 183.9177 VDWAALS = -0.1245
- EELEC = -297.2058 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.235525 -3.170036 1.257410
- | RE_POSITION Moving by 1.540129 -0.404364 -0.942044
- | RE_POSITION Moving by 0.837163 1.378776 -1.127377
- | RE_POSITION Moving by -1.976755 0.872053 -0.300024
- | RE_POSITION Moving by -2.654719 -1.135674 -1.851505
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 277.03 PRESS = 0.0
- Etot = -26.2607 EKtot = 25.3231 EPtot = -51.5838
- BOND = 7.4987 ANGLE = 21.6081 DIHED = 28.3525
- 1-4 NB = 4.6764 1-4 EEL = 183.2673 VDWAALS = 1.5388
- EELEC = -298.5256 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.194505 -0.938684 -0.204625
- | RE_POSITION Moving by -1.492656 -2.612138 -1.823306
- | RE_POSITION Moving by -1.824006 -0.915350 0.739877
- | RE_POSITION Moving by 0.447147 0.070228 -0.670638
- | RE_POSITION Moving by -1.281911 0.176165 0.052011
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 275.65 PRESS = 0.0
- Etot = -32.2782 EKtot = 25.1973 EPtot = -57.4756
- BOND = 5.0579 ANGLE = 18.3380 DIHED = 26.7260
- 1-4 NB = 4.3988 1-4 EEL = 182.2627 VDWAALS = -0.5222
- EELEC = -293.7368 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.767141 1.155950 -0.199096
- | RE_POSITION Moving by -1.471310 0.018065 0.143603
- | RE_POSITION Moving by -0.986801 2.698700 -3.689951
- | RE_POSITION Moving by -2.094966 1.815835 1.707227
- | RE_POSITION Moving by 1.637678 2.452110 1.206877
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 285.26 PRESS = 0.0
- Etot = -25.2430 EKtot = 26.0760 EPtot = -51.3190
- BOND = 4.9359 ANGLE = 25.9395 DIHED = 27.8688
- 1-4 NB = 4.7400 1-4 EEL = 189.1847 VDWAALS = 0.3224
- EELEC = -304.3103 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.722672 0.072298 0.013278
- | RE_POSITION Moving by 1.089008 0.370216 -0.113049
- | RE_POSITION Moving by 1.661622 -0.797817 -1.837376
- | RE_POSITION Moving by 1.302900 -1.518937 0.465007
- | RE_POSITION Moving by 1.130794 -2.469253 2.216143
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 326.22 PRESS = 0.0
- Etot = -19.1641 EKtot = 29.8198 EPtot = -48.9839
- BOND = 5.5026 ANGLE = 24.3554 DIHED = 25.3188
- 1-4 NB = 7.7445 1-4 EEL = 187.8260 VDWAALS = 2.5167
- EELEC = -302.2480 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.326627 0.505583 1.420391
- | RE_POSITION Moving by 0.381861 0.998946 0.168664
- | RE_POSITION Moving by -0.572305 0.083663 -3.961486
- | RE_POSITION Moving by -2.009003 -1.138350 -1.463953
- | RE_POSITION Moving by 2.337450 -2.196468 -2.815547
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 346.92 PRESS = 0.0
- Etot = -24.2800 EKtot = 31.7119 EPtot = -55.9919
- BOND = 6.6449 ANGLE = 20.0780 DIHED = 22.6136
- 1-4 NB = 4.5092 1-4 EEL = 182.2522 VDWAALS = -1.7299
- EELEC = -290.3599 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.100690 1.074484 -2.618107
- | RE_POSITION Moving by 2.512465 1.758405 -3.172074
- | RE_POSITION Moving by -0.341571 -0.590060 -0.946773
- | RE_POSITION Moving by 0.203865 1.195018 -1.489962
- | RE_POSITION Moving by 1.858759 -0.317866 -0.093100
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 244.51 PRESS = 0.0
- Etot = -33.7000 EKtot = 22.3510 EPtot = -56.0510
- BOND = 3.2829 ANGLE = 25.5324 DIHED = 28.3609
- 1-4 NB = 4.1179 1-4 EEL = 183.9303 VDWAALS = 5.5322
- EELEC = -306.8077 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.415478 0.741451 3.041117
- | RE_POSITION Moving by -0.873633 0.151771 1.413519
- | RE_POSITION Moving by -1.675509 0.717874 -1.374350
- | RE_POSITION Moving by -0.294831 1.653488 1.140244
- | RE_POSITION Moving by 0.784370 0.942593 -0.187320
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 344.09 PRESS = 0.0
- Etot = -23.2385 EKtot = 31.4536 EPtot = -54.6921
- BOND = 7.6616 ANGLE = 18.9911 DIHED = 25.3086
- 1-4 NB = 6.5720 1-4 EEL = 180.3404 VDWAALS = 6.0577
- EELEC = -299.6236 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.460136 1.445190 3.305552
- | RE_POSITION Moving by -0.562708 0.588948 2.730598
- | RE_POSITION Moving by 2.062448 -1.075609 1.592518
- | RE_POSITION Moving by 2.460011 -3.504834 0.010826
- | RE_POSITION Moving by 0.904541 -0.772140 1.173524
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 286.69 PRESS = 0.0
- Etot = -27.1195 EKtot = 26.2068 EPtot = -53.3263
- BOND = 4.5042 ANGLE = 31.1885 DIHED = 24.7419
- 1-4 NB = 4.3278 1-4 EEL = 180.2872 VDWAALS = 1.5078
- EELEC = -299.8836 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.293299 1.261014 0.573519
- | RE_POSITION Moving by -3.214785 -0.077792 1.390688
- | RE_POSITION Moving by 0.668631 0.182724 1.787958
- | RE_POSITION Moving by -1.559440 -0.497186 -0.974478
- | RE_POSITION Moving by -2.136804 -0.447650 -1.377531
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 318.64 PRESS = 0.0
- Etot = -28.7920 EKtot = 29.1270 EPtot = -57.9190
- BOND = 5.1679 ANGLE = 21.4715 DIHED = 25.7074
- 1-4 NB = 4.5735 1-4 EEL = 183.1019 VDWAALS = 4.9738
- EELEC = -302.9151 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.347790 -0.488393 -1.518603
- | RE_POSITION Moving by 0.608010 -1.092791 0.383204
- | RE_POSITION Moving by 0.508779 -0.467875 -0.012996
- | RE_POSITION Moving by 2.568761 -1.367750 1.602876
- | RE_POSITION Moving by 2.741205 0.081861 0.143277
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 287.28 PRESS = 0.0
- Etot = -27.8710 EKtot = 26.2604 EPtot = -54.1314
- BOND = 3.4658 ANGLE = 23.4525 DIHED = 25.4827
- 1-4 NB = 6.1138 1-4 EEL = 184.0767 VDWAALS = 0.1809
- EELEC = -296.9037 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.051255 0.259775 -0.447050
- | RE_POSITION Moving by -2.641944 -0.397892 -0.496479
- | RE_POSITION Moving by -0.515067 0.094602 -0.591473
- | RE_POSITION Moving by -1.019147 0.300594 1.156079
- | RE_POSITION Moving by -1.144896 0.640642 -1.933454
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 265.99 PRESS = 0.0
- Etot = -35.6217 EKtot = 24.3141 EPtot = -59.9358
- BOND = 6.4975 ANGLE = 16.3201 DIHED = 26.1676
- 1-4 NB = 4.3226 1-4 EEL = 181.4846 VDWAALS = 0.6343
- EELEC = -295.3625 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.626803 2.817601 -0.913471
- | RE_POSITION Moving by 0.368423 1.985633 -1.201732
- | RE_POSITION Moving by -1.461722 -0.524433 0.751195
- | RE_POSITION Moving by -0.143101 0.452884 0.582950
- | RE_POSITION Moving by 0.864227 1.512364 -2.368839
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 318.35 PRESS = 0.0
- Etot = -23.4966 EKtot = 29.1002 EPtot = -52.5968
- BOND = 6.1218 ANGLE = 24.1716 DIHED = 25.4419
- 1-4 NB = 5.1930 1-4 EEL = 182.2289 VDWAALS = 0.5256
- EELEC = -296.2797 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.937899 -0.214915 -3.158431
- | RE_POSITION Moving by -0.177580 3.154029 -1.989323
- | RE_POSITION Moving by 0.009229 0.634610 -0.308927
- | RE_POSITION Moving by 1.011783 2.046156 -0.423838
- | RE_POSITION Moving by 1.622856 0.904194 -0.046169
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 296.90 PRESS = 0.0
- Etot = -32.5258 EKtot = 27.1394 EPtot = -59.6652
- BOND = 3.8602 ANGLE = 20.7524 DIHED = 24.1430
- 1-4 NB = 4.3501 1-4 EEL = 181.6324 VDWAALS = 3.2102
- EELEC = -297.6136 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.849358 0.223144 -1.541706
- | RE_POSITION Moving by 0.254365 1.833831 0.070365
- | RE_POSITION Moving by 0.024322 -0.005586 -1.261735
- | RE_POSITION Moving by -0.817255 0.907511 -1.096126
- | RE_POSITION Moving by -0.528038 -1.919044 -1.648200
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 332.58 PRESS = 0.0
- Etot = -28.3255 EKtot = 30.4011 EPtot = -58.7265
- BOND = 9.3900 ANGLE = 13.9838 DIHED = 26.9975
- 1-4 NB = 6.2111 1-4 EEL = 181.5669 VDWAALS = 3.4087
- EELEC = -300.2845 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.383012 -2.644194 -2.262554
- | RE_POSITION Moving by -1.733867 0.017942 0.937104
- | RE_POSITION Moving by -2.731965 1.675930 -1.700688
- | RE_POSITION Moving by -1.104375 0.032451 -0.380901
- | RE_POSITION Moving by 0.058356 0.062431 0.157844
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 276.12 PRESS = 0.0
- Etot = -30.8108 EKtot = 25.2399 EPtot = -56.0507
- BOND = 4.7352 ANGLE = 20.0147 DIHED = 25.7242
- 1-4 NB = 7.1381 1-4 EEL = 179.2848 VDWAALS = 4.5251
- EELEC = -297.4728 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.212760 -1.498423 -2.764258
- | RE_POSITION Moving by 1.713699 1.528970 -2.729640
- | RE_POSITION Moving by 3.344749 -1.059242 -4.176703
- | RE_POSITION Moving by -0.268169 -0.949639 -1.024513
- | RE_POSITION Moving by 0.165589 -1.234394 1.008069
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 383.65 PRESS = 0.0
- Etot = -16.8164 EKtot = 35.0699 EPtot = -51.8862
- BOND = 7.3779 ANGLE = 20.6782 DIHED = 23.6500
- 1-4 NB = 6.1457 1-4 EEL = 185.3969 VDWAALS = 8.0425
- EELEC = -303.1774 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.072390 0.710018 0.196698
- | RE_POSITION Moving by 1.603295 -0.689345 0.045898
- | RE_POSITION Moving by 0.142623 -0.638249 1.695933
- | RE_POSITION Moving by -2.671162 0.009114 -0.261956
- | RE_POSITION Moving by 0.987752 -0.449649 -1.902090
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 293.50 PRESS = 0.0
- Etot = -30.0073 EKtot = 26.8287 EPtot = -56.8360
- BOND = 4.0440 ANGLE = 22.3774 DIHED = 26.1668
- 1-4 NB = 4.6308 1-4 EEL = 179.0569 VDWAALS = -0.1911
- EELEC = -292.9208 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.152842 0.404364 1.339580
- | RE_POSITION Moving by -0.569543 -1.778404 0.057712
- | RE_POSITION Moving by -0.406456 0.248784 -2.649854
- | RE_POSITION Moving by -1.051504 1.017616 -2.002980
- | RE_POSITION Moving by 0.744287 1.038669 -1.514265
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 259.14 PRESS = 0.0
- Etot = -36.7573 EKtot = 23.6882 EPtot = -60.4455
- BOND = 2.7916 ANGLE = 21.7961 DIHED = 25.8237
- 1-4 NB = 5.8406 1-4 EEL = 183.2357 VDWAALS = 2.7731
- EELEC = -302.7062 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.339548 3.854683 1.692879
- | RE_POSITION Moving by -2.297779 -0.429095 3.325808
- | RE_POSITION Moving by -1.228519 -0.945887 0.722394
- | RE_POSITION Moving by 0.575061 -0.432577 -0.360584
- | RE_POSITION Moving by -0.871623 -0.742852 1.853301
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 309.67 PRESS = 0.0
- Etot = -23.7272 EKtot = 28.3070 EPtot = -52.0341
- BOND = 9.6967 ANGLE = 21.2256 DIHED = 25.8105
- 1-4 NB = 5.2684 1-4 EEL = 182.7322 VDWAALS = -1.6319
- EELEC = -295.1357 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) = 302.89 PRESS = 0.0
- Etot = -26.2099 EKtot = 27.6873 EPtot = -53.8972
- BOND = 6.7758 ANGLE = 23.1277 DIHED = 25.4874
- 1-4 NB = 5.2287 1-4 EEL = 182.7970 VDWAALS = 3.0770
- EELEC = -300.3908 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) = 45.29 PRESS = 0.0
- Etot = 6.5988 EKtot = 4.1396 EPtot = 5.0939
- BOND = 2.1940 ANGLE = 3.7828 DIHED = 2.1471
- 1-4 NB = 0.9633 1-4 EEL = 2.8576 VDWAALS = 2.7547
- EELEC = 4.9615 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.89% of List )
- | Other 0.08 (99.11% of List )
- | List time 0.08 ( 0.13% of Nonbo)
- | Short_ene time 52.12 (98.65% of Direc)
- | Other 0.71 ( 1.35% of Direc)
- | Direct Ewald time 52.83 (93.84% of Ewald)
- | Force Adjust 0.10 ( 0.18% of Ewald)
- | Virial junk 0.10 ( 0.18% of Ewald)
- | Start synchronizatio 0.06 ( 0.11% of Ewald)
- | Other 3.20 ( 5.69% of Ewald)
- | Ewald time 56.30 (99.36% of Nonbo)
- | IPS excludes 0.05 ( 0.08% of Nonbo)
- | Other 0.24 ( 0.42% of Nonbo)
- | Nonbond force 56.66 (63.74% of Force)
- | Bond/Angle/Dihedral 31.80 (35.78% of Force)
- | Other 0.43 ( 0.48% of Force)
- | Force time 88.88 (80.44% of Runmd)
- | Shake time 1.61 ( 1.45% of Runmd)
- | Verlet update time 19.70 (17.83% of Runmd)
- | Other 0.31 ( 0.28% of Runmd)
- | Runmd Time 110.50 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 110.51 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 145
- | Highest istack allocated: 29
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 110.50 Per Step(ms) = 0.11
- | ns/day = 1563.77 seconds/ns = 55.25
- | -----------------------------------------------------
- | Job began at 05:37:33.686 on 09/22/2020
- | Setup done at 05:37:33.695 on 09/22/2020
- | Run done at 05:39:24.198 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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