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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 06:57:21
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/18-R3
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACTRP-R3.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACTRP-R3.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACTRP-R3.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 = 32.909
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 06:57:17
- NATOM = 47 NTYPES = 10 NBONH = 22 MBONA = 26
- NTHETH = 48 MTHETA = 36 NPHIH = 88 MPHIA = 83
- NHPARM = 0 NPARM = 0 NNB = 246 NRES = 3
- NBONA = 26 NTHETA = 36 NPHIA = 83 NUMBND = 24
- NUMANG = 46 NPTRA = 41 NATYP = 19 NPHB = 0
- IFBOX = 0 NMXRS = 25 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506794
- | Hollerith 146
- | Integer 29597
- | Max Pairs 1081
- | nblistReal 564
- | nblist Int 1059245
- | Total 8221 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): 119.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 119. NUM_NOSHAKE = 0 CORRECTED RNDFP = 119.
- | TOTAL # of degrees of freedom (RNDF) = 119.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 837
- | TOTAL SIZE OF NONBOND LIST = 837
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 352.55 PRESS = 0.0
- Etot = 26.9214 EKtot = 41.6852 EPtot = -14.7637
- BOND = 0.6056 ANGLE = 4.2738 DIHED = 13.1624
- 1-4 NB = 9.7484 1-4 EEL = 232.1424 VDWAALS = -6.3855
- EELEC = -268.3109 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.847888 -0.418455 -0.305127
- | RE_POSITION Moving by 0.868168 1.973667 0.697360
- | RE_POSITION Moving by -0.420810 1.739231 0.436885
- | RE_POSITION Moving by -0.843491 -1.187531 0.001898
- | RE_POSITION Moving by 0.339352 -2.568672 -1.815252
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 279.15 PRESS = 0.0
- Etot = 28.8894 EKtot = 33.0063 EPtot = -4.1169
- BOND = 10.4659 ANGLE = 24.3712 DIHED = 24.7963
- 1-4 NB = 10.0778 1-4 EEL = 240.3532 VDWAALS = -7.3769
- EELEC = -306.8043 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.420045 1.691204 1.519077
- | RE_POSITION Moving by -0.984541 0.466156 0.464751
- | RE_POSITION Moving by -1.852532 -1.443417 -2.503731
- | RE_POSITION Moving by -1.517008 -0.684176 -0.658314
- | RE_POSITION Moving by -1.085131 -0.472060 0.390042
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 280.82 PRESS = 0.0
- Etot = 24.9599 EKtot = 33.2037 EPtot = -8.2438
- BOND = 8.6348 ANGLE = 16.2806 DIHED = 29.9127
- 1-4 NB = 9.6800 1-4 EEL = 235.6404 VDWAALS = -5.8519
- EELEC = -302.5404 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.907563 1.241606 -0.912785
- | RE_POSITION Moving by 0.763998 2.243191 -0.794632
- | RE_POSITION Moving by -1.431181 3.232892 0.814951
- | RE_POSITION Moving by 0.274860 2.180638 0.022342
- | RE_POSITION Moving by -0.077086 0.898333 -1.095396
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 320.06 PRESS = 0.0
- Etot = 38.1735 EKtot = 37.8429 EPtot = 0.3306
- BOND = 15.4327 ANGLE = 20.1998 DIHED = 26.3969
- 1-4 NB = 10.8572 1-4 EEL = 237.6397 VDWAALS = -3.3248
- EELEC = -306.8709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.279512 -2.015087 -0.805180
- | RE_POSITION Moving by 0.579885 1.040559 1.713305
- | RE_POSITION Moving by 1.661006 0.092505 0.081028
- | RE_POSITION Moving by -0.365421 -0.609492 0.222936
- | RE_POSITION Moving by 1.232851 0.637603 0.315673
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 248.35 PRESS = 0.0
- Etot = 25.1697 EKtot = 29.3646 EPtot = -4.1948
- BOND = 9.9137 ANGLE = 18.2122 DIHED = 30.0110
- 1-4 NB = 7.6530 1-4 EEL = 232.6676 VDWAALS = -9.6331
- EELEC = -293.0193 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.799242 -0.762249 -0.325535
- | RE_POSITION Moving by 1.422835 -0.867663 0.458675
- | RE_POSITION Moving by -0.854285 -1.269277 -1.578465
- | RE_POSITION Moving by 2.100297 0.899984 -1.688979
- | RE_POSITION Moving by 1.608793 -0.232387 1.765561
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 370.57 PRESS = 0.0
- Etot = 42.6266 EKtot = 43.8154 EPtot = -1.1888
- BOND = 12.3943 ANGLE = 23.8063 DIHED = 29.1652
- 1-4 NB = 9.2855 1-4 EEL = 239.4188 VDWAALS = -7.6079
- EELEC = -307.6510 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.179736 -1.027062 0.765836
- | RE_POSITION Moving by -0.103462 2.512503 0.640226
- | RE_POSITION Moving by 0.734567 0.556048 0.960454
- | RE_POSITION Moving by 1.800288 -1.090499 -1.191442
- | RE_POSITION Moving by -1.829423 -1.484627 -0.063486
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 303.65 PRESS = 0.0
- Etot = 24.3453 EKtot = 35.9025 EPtot = -11.5572
- BOND = 9.1358 ANGLE = 16.5492 DIHED = 24.9849
- 1-4 NB = 9.9464 1-4 EEL = 240.8935 VDWAALS = -7.2454
- EELEC = -305.8216 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.672629 -0.968170 0.825870
- | RE_POSITION Moving by 0.669047 2.208839 -0.557440
- | RE_POSITION Moving by 0.675244 0.240676 1.139547
- | RE_POSITION Moving by 2.345919 0.894322 -1.203727
- | RE_POSITION Moving by -0.613294 0.515775 2.948504
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 321.49 PRESS = 0.0
- Etot = 33.8882 EKtot = 38.0122 EPtot = -4.1240
- BOND = 9.3608 ANGLE = 22.3405 DIHED = 30.9478
- 1-4 NB = 9.4949 1-4 EEL = 237.3484 VDWAALS = -9.2082
- EELEC = -304.4082 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.131631 0.565469 0.924214
- | RE_POSITION Moving by -0.120182 0.195981 -0.061762
- | RE_POSITION Moving by -0.218100 -1.089522 -2.465124
- | RE_POSITION Moving by 0.881388 1.075380 1.680497
- | RE_POSITION Moving by 2.542920 2.404342 1.111627
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 302.69 PRESS = 0.0
- Etot = 32.2050 EKtot = 35.7899 EPtot = -3.5849
- BOND = 5.1402 ANGLE = 23.5596 DIHED = 32.8326
- 1-4 NB = 11.3858 1-4 EEL = 243.4638 VDWAALS = -5.6269
- EELEC = -314.3399 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.218805 -1.094594 0.648280
- | RE_POSITION Moving by -2.275285 1.035840 1.446755
- | RE_POSITION Moving by 1.206520 1.173697 3.355575
- | RE_POSITION Moving by 1.394901 1.382151 0.428014
- | RE_POSITION Moving by 0.598908 -0.400887 -1.382087
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 271.52 PRESS = 0.0
- Etot = 25.6013 EKtot = 32.1034 EPtot = -6.5020
- BOND = 5.6582 ANGLE = 21.9576 DIHED = 32.6791
- 1-4 NB = 11.9937 1-4 EEL = 240.9052 VDWAALS = -7.8697
- EELEC = -311.8262 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.199892 -0.955533 0.434181
- | RE_POSITION Moving by 1.232039 -0.130026 1.342132
- | RE_POSITION Moving by 0.630079 1.268711 1.864738
- | RE_POSITION Moving by 0.650031 -0.312558 -1.157279
- | RE_POSITION Moving by 1.730357 -2.860711 0.074833
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 302.84 PRESS = 0.0
- Etot = 31.2469 EKtot = 35.8071 EPtot = -4.5602
- BOND = 10.5736 ANGLE = 20.5767 DIHED = 28.1013
- 1-4 NB = 9.7876 1-4 EEL = 233.2446 VDWAALS = -4.7383
- EELEC = -302.1057 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.129083 -1.808807 -2.642764
- | RE_POSITION Moving by 0.182726 0.734645 -2.578337
- | RE_POSITION Moving by -1.976473 -0.007046 -1.845891
- | RE_POSITION Moving by -0.461558 0.800947 -1.889191
- | RE_POSITION Moving by -0.945122 0.788505 -0.664540
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 309.97 PRESS = 0.0
- Etot = 27.1560 EKtot = 36.6503 EPtot = -9.4943
- BOND = 9.0965 ANGLE = 20.8880 DIHED = 26.9029
- 1-4 NB = 10.9333 1-4 EEL = 243.3589 VDWAALS = -4.4467
- EELEC = -316.2272 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.086127 -0.293006 0.382032
- | RE_POSITION Moving by -1.203564 -1.097516 0.610114
- | RE_POSITION Moving by -0.789280 -1.265911 -0.934861
- | RE_POSITION Moving by 0.704548 0.323645 0.782610
- | RE_POSITION Moving by 2.740175 1.399022 0.331119
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 323.45 PRESS = 0.0
- Etot = 33.0992 EKtot = 38.2445 EPtot = -5.1453
- BOND = 8.0918 ANGLE = 21.6043 DIHED = 30.3723
- 1-4 NB = 12.2380 1-4 EEL = 239.2727 VDWAALS = -6.3261
- EELEC = -310.3984 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.727396 -1.799907 1.018976
- | RE_POSITION Moving by -0.939644 0.204460 2.579226
- | RE_POSITION Moving by -0.619462 2.105151 0.154599
- | RE_POSITION Moving by -2.425161 -1.594571 1.082662
- | RE_POSITION Moving by -0.802848 0.414299 0.482379
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 283.30 PRESS = 0.0
- Etot = 30.6068 EKtot = 33.4971 EPtot = -2.8904
- BOND = 8.2658 ANGLE = 21.6732 DIHED = 27.6650
- 1-4 NB = 11.6401 1-4 EEL = 244.3758 VDWAALS = -9.0116
- EELEC = -307.4987 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.926705 0.949189 -1.500890
- | RE_POSITION Moving by -0.769325 -0.245003 -1.327954
- | RE_POSITION Moving by 0.437315 -0.582993 -1.382926
- | RE_POSITION Moving by -0.985787 0.099422 -0.949324
- | RE_POSITION Moving by -1.581061 -0.267875 -0.699003
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 316.28 PRESS = 0.0
- Etot = 28.9921 EKtot = 37.3962 EPtot = -8.4040
- BOND = 6.4537 ANGLE = 20.5191 DIHED = 27.7421
- 1-4 NB = 12.8699 1-4 EEL = 243.1872 VDWAALS = -5.9336
- EELEC = -313.2423 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.128680 -1.461140 0.101322
- | RE_POSITION Moving by -2.211364 0.083518 0.026274
- | RE_POSITION Moving by 0.057768 -0.459701 2.239614
- | RE_POSITION Moving by -1.176254 0.691669 0.492057
- | RE_POSITION Moving by 0.727162 0.490298 0.171723
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 249.46 PRESS = 0.0
- Etot = 15.7071 EKtot = 29.4959 EPtot = -13.7888
- BOND = 6.7937 ANGLE = 17.6805 DIHED = 26.2695
- 1-4 NB = 10.8433 1-4 EEL = 235.6211 VDWAALS = -7.7917
- EELEC = -303.2051 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.024484 1.034964 2.191072
- | RE_POSITION Moving by -0.901176 0.277613 0.209135
- | RE_POSITION Moving by -0.737143 1.059099 -1.142164
- | RE_POSITION Moving by -0.308374 -2.414965 0.840880
- | RE_POSITION Moving by -3.232810 -0.039395 0.344290
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 325.28 PRESS = 0.0
- Etot = 33.8552 EKtot = 38.4600 EPtot = -4.6048
- BOND = 7.0125 ANGLE = 22.0300 DIHED = 28.7716
- 1-4 NB = 8.4224 1-4 EEL = 234.9068 VDWAALS = -7.2613
- EELEC = -298.4868 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.347667 -2.152753 -0.775181
- | RE_POSITION Moving by -1.790062 0.054340 -0.189056
- | RE_POSITION Moving by -0.997984 -1.692214 -0.442134
- | RE_POSITION Moving by -0.510565 -1.491665 -2.270534
- | RE_POSITION Moving by 0.889477 -1.751111 -0.485546
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 336.90 PRESS = 0.0
- Etot = 35.8865 EKtot = 39.8343 EPtot = -3.9478
- BOND = 8.7175 ANGLE = 20.7228 DIHED = 26.5374
- 1-4 NB = 11.9064 1-4 EEL = 242.2524 VDWAALS = -8.8858
- EELEC = -305.1985 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.044927 -0.446788 1.165197
- | RE_POSITION Moving by 1.457584 -0.978070 1.262888
- | RE_POSITION Moving by -0.630122 0.858066 0.136909
- | RE_POSITION Moving by -2.092171 -0.752230 1.303612
- | RE_POSITION Moving by 0.170801 1.000199 1.104338
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 313.30 PRESS = 0.0
- Etot = 34.7178 EKtot = 37.0436 EPtot = -2.3258
- BOND = 7.5118 ANGLE = 19.9257 DIHED = 29.6506
- 1-4 NB = 12.6500 1-4 EEL = 238.5986 VDWAALS = -7.3518
- EELEC = -303.3108 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.232894 -0.032451 -2.114498
- | RE_POSITION Moving by -1.798025 0.199202 1.318340
- | RE_POSITION Moving by 0.475213 -0.316501 -0.747002
- | RE_POSITION Moving by -1.505869 -0.377204 -0.559487
- | RE_POSITION Moving by -0.846781 1.006531 0.211037
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 273.92 PRESS = 0.0
- Etot = 27.4673 EKtot = 32.3872 EPtot = -4.9199
- BOND = 11.0932 ANGLE = 23.1365 DIHED = 25.4660
- 1-4 NB = 9.7497 1-4 EEL = 235.3128 VDWAALS = -7.8303
- EELEC = -301.8479 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.426153 -0.980291 0.632086
- | RE_POSITION Moving by 1.403845 -1.313969 -1.373032
- | RE_POSITION Moving by -1.412797 0.899006 0.183111
- | RE_POSITION Moving by 0.420801 1.950730 -1.156933
- | RE_POSITION Moving by 0.430224 -2.353767 -0.539471
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 314.42 PRESS = 0.0
- Etot = 36.2376 EKtot = 37.1767 EPtot = -0.9391
- BOND = 8.3137 ANGLE = 28.8753 DIHED = 27.1654
- 1-4 NB = 9.8613 1-4 EEL = 244.1137 VDWAALS = -7.8132
- EELEC = -311.4552 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.205718 -2.135818 -0.800809
- | RE_POSITION Moving by -0.132560 -1.879305 -0.220226
- | RE_POSITION Moving by 0.382526 0.439398 0.408904
- | RE_POSITION Moving by -1.616373 0.026125 2.471056
- | RE_POSITION Moving by -0.816879 1.129168 1.804232
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 264.09 PRESS = 0.0
- Etot = 36.9220 EKtot = 31.2256 EPtot = 5.6964
- BOND = 8.7474 ANGLE = 28.5724 DIHED = 33.8843
- 1-4 NB = 14.1636 1-4 EEL = 241.4331 VDWAALS = -8.9254
- EELEC = -312.1791 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.340356 1.324237 1.324001
- | RE_POSITION Moving by -3.294868 0.857879 0.946050
- | RE_POSITION Moving by 1.506184 -0.201155 -0.050131
- | RE_POSITION Moving by -1.137978 -1.378218 0.463627
- | RE_POSITION Moving by -1.278143 1.650816 -0.249773
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 285.18 PRESS = 0.0
- Etot = 28.8730 EKtot = 33.7188 EPtot = -4.8458
- BOND = 10.6576 ANGLE = 20.7979 DIHED = 27.6309
- 1-4 NB = 9.4139 1-4 EEL = 232.9146 VDWAALS = -7.4748
- EELEC = -298.7859 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.064099 -0.195279 -0.421952
- | RE_POSITION Moving by -0.050251 1.497699 1.838777
- | RE_POSITION Moving by -0.383795 -0.166908 0.473699
- | RE_POSITION Moving by -0.681178 1.074751 -0.825231
- | RE_POSITION Moving by -1.223641 -0.916660 -0.370867
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 312.91 PRESS = 0.0
- Etot = 32.2402 EKtot = 36.9982 EPtot = -4.7581
- BOND = 9.3403 ANGLE = 23.0448 DIHED = 30.2615
- 1-4 NB = 11.9876 1-4 EEL = 234.0350 VDWAALS = -7.5701
- EELEC = -305.8571 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.516491 -0.919020 -0.080574
- | RE_POSITION Moving by -2.224129 -0.556572 -1.050534
- | RE_POSITION Moving by -1.350555 0.620143 0.421103
- | RE_POSITION Moving by -1.843580 -0.025753 -0.496495
- | RE_POSITION Moving by -1.485034 0.346179 -0.395935
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 325.53 PRESS = 0.0
- Etot = 30.7264 EKtot = 38.4899 EPtot = -7.7635
- BOND = 7.8439 ANGLE = 21.9529 DIHED = 24.8194
- 1-4 NB = 10.7573 1-4 EEL = 239.6084 VDWAALS = -8.9124
- EELEC = -303.8330 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.025798 -0.388019 -0.577923
- | RE_POSITION Moving by 0.200404 2.000134 -2.043924
- | RE_POSITION Moving by 1.488639 0.445871 -2.734857
- | RE_POSITION Moving by 0.195674 -0.723918 -1.776777
- | RE_POSITION Moving by -0.330068 -1.069333 -0.765531
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 298.74 PRESS = 0.0
- Etot = 28.1266 EKtot = 35.3223 EPtot = -7.1957
- BOND = 7.6900 ANGLE = 18.6408 DIHED = 30.6116
- 1-4 NB = 9.5881 1-4 EEL = 237.1734 VDWAALS = -7.1385
- EELEC = -303.7610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.185567 -2.510802 0.699975
- | RE_POSITION Moving by 0.844390 -0.613117 -0.658055
- | RE_POSITION Moving by -1.427037 0.926509 0.034078
- | RE_POSITION Moving by -0.599771 -1.729425 2.487853
- | RE_POSITION Moving by -2.855222 -0.444222 -1.820955
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 322.93 PRESS = 0.0
- Etot = 36.1646 EKtot = 38.1823 EPtot = -2.0177
- BOND = 8.9296 ANGLE = 25.9852 DIHED = 26.3943
- 1-4 NB = 11.1971 1-4 EEL = 240.3844 VDWAALS = -6.6703
- EELEC = -308.2379 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.671294 -1.014383 0.491840
- | RE_POSITION Moving by 0.506857 -1.099373 -1.372708
- | RE_POSITION Moving by 2.251362 -0.769526 0.301664
- | RE_POSITION Moving by -0.950830 -1.806489 -0.037489
- | RE_POSITION Moving by -0.414076 -2.304023 0.059183
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 316.25 PRESS = 0.0
- Etot = 28.5471 EKtot = 37.3930 EPtot = -8.8458
- BOND = 5.6329 ANGLE = 19.5156 DIHED = 30.2673
- 1-4 NB = 11.1242 1-4 EEL = 235.1714 VDWAALS = -5.5073
- EELEC = -305.0500 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.046703 -2.180505 0.776230
- | RE_POSITION Moving by 0.551774 0.031795 -0.434464
- | RE_POSITION Moving by 1.320084 1.758865 -1.290393
- | RE_POSITION Moving by 1.668097 0.348982 -1.643424
- | RE_POSITION Moving by 0.618386 -2.091331 -1.181962
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 326.08 PRESS = 0.0
- Etot = 35.0689 EKtot = 38.5551 EPtot = -3.4862
- BOND = 9.1692 ANGLE = 22.2973 DIHED = 30.2494
- 1-4 NB = 9.3403 1-4 EEL = 233.4355 VDWAALS = -6.7022
- EELEC = -301.2756 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.685779 -1.569220 -1.323506
- | RE_POSITION Moving by -0.359980 -0.774319 1.537240
- | RE_POSITION Moving by -1.282649 1.526257 0.165904
- | RE_POSITION Moving by -1.838181 1.957030 -1.475073
- | RE_POSITION Moving by -3.315016 -0.241971 -1.710767
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 287.13 PRESS = 0.0
- Etot = 31.1687 EKtot = 33.9499 EPtot = -2.7812
- BOND = 8.6098 ANGLE = 20.4959 DIHED = 37.0119
- 1-4 NB = 12.1436 1-4 EEL = 244.2127 VDWAALS = -8.0564
- EELEC = -317.1987 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.739132 -0.741562 -0.721585
- | RE_POSITION Moving by 1.586813 0.376439 1.472647
- | RE_POSITION Moving by 2.652825 -1.740404 2.122534
- | RE_POSITION Moving by -0.087659 0.610423 -0.736111
- | RE_POSITION Moving by -0.118315 0.212642 1.218732
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 290.75 PRESS = 0.0
- Etot = 30.9028 EKtot = 34.3773 EPtot = -3.4745
- BOND = 11.3509 ANGLE = 20.6708 DIHED = 25.5666
- 1-4 NB = 11.5615 1-4 EEL = 238.1011 VDWAALS = -5.9583
- EELEC = -304.7671 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.694521 -1.814492 -0.269009
- | RE_POSITION Moving by 0.470408 -0.779089 0.798305
- | RE_POSITION Moving by -1.057024 -1.181734 0.573124
- | RE_POSITION Moving by -2.366706 0.820624 1.229899
- | RE_POSITION Moving by -0.454361 0.931984 2.020970
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 325.37 PRESS = 0.0
- Etot = 32.8645 EKtot = 38.4711 EPtot = -5.6066
- BOND = 10.1874 ANGLE = 18.0543 DIHED = 27.9320
- 1-4 NB = 10.4118 1-4 EEL = 242.3430 VDWAALS = -6.1737
- EELEC = -308.3614 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.693045 -0.336894 0.907146
- | RE_POSITION Moving by -0.181801 1.676916 0.301898
- | RE_POSITION Moving by -2.291908 -1.930590 0.471393
- | RE_POSITION Moving by -0.143672 -0.762398 -0.084372
- | RE_POSITION Moving by -0.075479 -0.105133 0.549585
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 352.14 PRESS = 0.0
- Etot = 34.0636 EKtot = 41.6365 EPtot = -7.5729
- BOND = 6.2268 ANGLE = 19.0261 DIHED = 29.9827
- 1-4 NB = 11.7524 1-4 EEL = 241.8889 VDWAALS = -8.2698
- EELEC = -308.1801 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.038654 -0.899873 1.061654
- | RE_POSITION Moving by -0.769743 -3.379518 -0.846092
- | RE_POSITION Moving by 0.155836 -2.163819 -0.074414
- | RE_POSITION Moving by 1.877241 0.842513 0.146270
- | RE_POSITION Moving by 0.665182 -1.224675 0.411261
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 394.41 PRESS = 0.0
- Etot = 48.8254 EKtot = 46.6342 EPtot = 2.1912
- BOND = 8.3995 ANGLE = 24.2008 DIHED = 32.9108
- 1-4 NB = 13.1594 1-4 EEL = 242.6008 VDWAALS = -2.9635
- EELEC = -316.1165 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.917661 -0.147429 -1.304564
- | RE_POSITION Moving by -0.809330 -0.277916 0.543475
- | RE_POSITION Moving by 0.038093 -0.914260 0.667667
- | RE_POSITION Moving by 2.030961 0.489498 -0.254156
- | RE_POSITION Moving by -0.963465 -2.011023 -1.685758
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 350.46 PRESS = 0.0
- Etot = 36.7976 EKtot = 41.4379 EPtot = -4.6403
- BOND = 10.8960 ANGLE = 23.3059 DIHED = 28.9682
- 1-4 NB = 9.0588 1-4 EEL = 237.1956 VDWAALS = -4.3288
- EELEC = -309.7359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.603810 -1.135898 -1.068444
- | RE_POSITION Moving by -0.780867 0.370435 -0.711391
- | RE_POSITION Moving by 1.651025 0.236634 0.987908
- | RE_POSITION Moving by 0.172063 0.113142 1.101481
- | RE_POSITION Moving by 1.962915 -0.353514 1.013805
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 284.46 PRESS = 0.0
- Etot = 22.9138 EKtot = 33.6339 EPtot = -10.7202
- BOND = 6.7275 ANGLE = 17.5094 DIHED = 31.6399
- 1-4 NB = 9.9434 1-4 EEL = 233.6092 VDWAALS = -6.9489
- EELEC = -303.2006 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.637105 2.444939 0.891870
- | RE_POSITION Moving by 0.189270 0.161671 1.624850
- | RE_POSITION Moving by 0.456666 1.225093 1.608467
- | RE_POSITION Moving by 1.920553 -1.001315 0.865351
- | RE_POSITION Moving by 1.102364 0.330825 -1.933760
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 304.71 PRESS = 0.0
- Etot = 24.8194 EKtot = 36.0283 EPtot = -11.2090
- BOND = 6.2283 ANGLE = 15.1844 DIHED = 26.1238
- 1-4 NB = 11.0052 1-4 EEL = 238.8248 VDWAALS = -8.2674
- EELEC = -300.3080 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.764009 1.524862 -0.037555
- | RE_POSITION Moving by -1.187678 0.748511 -2.015770
- | RE_POSITION Moving by -0.675767 -0.267695 -2.908273
- | RE_POSITION Moving by 1.057993 -1.788906 0.027929
- | RE_POSITION Moving by -1.446952 -1.437113 -0.115998
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 301.41 PRESS = 0.0
- Etot = 34.6970 EKtot = 35.6384 EPtot = -0.9414
- BOND = 6.2647 ANGLE = 27.6414 DIHED = 27.7030
- 1-4 NB = 7.6289 1-4 EEL = 235.2109 VDWAALS = -3.5096
- EELEC = -301.8808 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.418150 0.254301 -1.409804
- | RE_POSITION Moving by 0.007649 0.750937 -0.000393
- | RE_POSITION Moving by 0.784735 -1.470275 0.659148
- | RE_POSITION Moving by 2.441039 1.142847 1.366699
- | RE_POSITION Moving by 2.073283 -0.936861 0.880647
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 296.30 PRESS = 0.0
- Etot = 27.2068 EKtot = 35.0339 EPtot = -7.8271
- BOND = 6.2702 ANGLE = 20.4143 DIHED = 32.6050
- 1-4 NB = 9.3207 1-4 EEL = 235.7900 VDWAALS = -5.1922
- EELEC = -307.0350 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.064351 -1.713029 0.575966
- | RE_POSITION Moving by -0.106751 -0.631949 1.202788
- | RE_POSITION Moving by 0.153447 0.084330 0.296362
- | RE_POSITION Moving by -1.748654 0.321986 -4.089967
- | RE_POSITION Moving by 0.580207 0.932519 -0.849622
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 295.54 PRESS = 0.0
- Etot = 31.3831 EKtot = 34.9435 EPtot = -3.5603
- BOND = 7.3476 ANGLE = 17.1984 DIHED = 36.7059
- 1-4 NB = 12.2799 1-4 EEL = 237.1096 VDWAALS = -7.1917
- EELEC = -307.0101 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.583408 -0.573322 -0.835867
- | RE_POSITION Moving by -2.475641 -3.051443 1.816715
- | RE_POSITION Moving by 1.501335 -1.539346 -1.267310
- | RE_POSITION Moving by 0.929257 -1.042368 -1.424894
- | RE_POSITION Moving by 1.035994 0.360834 -0.856330
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 302.82 PRESS = 0.0
- Etot = 25.5410 EKtot = 35.8051 EPtot = -10.2641
- BOND = 8.2266 ANGLE = 18.0836 DIHED = 30.7169
- 1-4 NB = 11.3855 1-4 EEL = 247.0912 VDWAALS = -8.2028
- EELEC = -317.5651 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.184998 -0.347113 -1.033899
- | RE_POSITION Moving by 0.636829 -0.288854 0.413567
- | RE_POSITION Moving by 0.373975 0.052191 -0.765843
- | RE_POSITION Moving by 2.507054 1.947304 1.986677
- | RE_POSITION Moving by -0.650126 0.337980 1.011968
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 319.75 PRESS = 0.0
- Etot = 23.7768 EKtot = 37.8070 EPtot = -14.0302
- BOND = 10.2346 ANGLE = 18.1394 DIHED = 22.8911
- 1-4 NB = 8.8694 1-4 EEL = 239.5016 VDWAALS = -8.5752
- EELEC = -305.0910 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.148342 -3.539412 0.211841
- | RE_POSITION Moving by -2.586093 -2.469264 0.141045
- | RE_POSITION Moving by -0.442307 -1.448024 -1.310954
- | RE_POSITION Moving by -1.299432 -0.962503 -0.092758
- | RE_POSITION Moving by -0.259786 1.629091 -1.838636
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 310.05 PRESS = 0.0
- Etot = 29.0616 EKtot = 36.6596 EPtot = -7.5980
- BOND = 8.6933 ANGLE = 14.5415 DIHED = 30.2312
- 1-4 NB = 11.4072 1-4 EEL = 237.1271 VDWAALS = -6.9330
- EELEC = -302.6653 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.613594 0.421655 -1.178096
- | RE_POSITION Moving by 2.246982 1.051588 -0.587532
- | RE_POSITION Moving by -0.236206 -2.247024 1.336207
- | RE_POSITION Moving by 2.436726 -0.046980 0.627608
- | RE_POSITION Moving by -0.152407 0.455033 2.239015
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 299.95 PRESS = 0.0
- Etot = 25.0376 EKtot = 35.4659 EPtot = -10.4283
- BOND = 8.7849 ANGLE = 19.1513 DIHED = 26.2342
- 1-4 NB = 11.1676 1-4 EEL = 238.3716 VDWAALS = -5.5615
- EELEC = -308.5764 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.339683 0.007439 0.728894
- | RE_POSITION Moving by -0.909238 0.088733 2.820236
- | RE_POSITION Moving by -2.163838 0.378050 -0.613811
- | RE_POSITION Moving by 0.494371 0.697413 1.860870
- | RE_POSITION Moving by 1.616757 -0.528177 2.543143
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 277.73 PRESS = 0.0
- Etot = 25.5273 EKtot = 32.8379 EPtot = -7.3106
- BOND = 7.3644 ANGLE = 19.6575 DIHED = 28.1821
- 1-4 NB = 12.1858 1-4 EEL = 242.2405 VDWAALS = -5.3445
- EELEC = -311.5964 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.128415 -1.531232 0.378256
- | RE_POSITION Moving by -0.423605 -2.571911 -1.028565
- | RE_POSITION Moving by -0.069133 -0.425753 -2.381849
- | RE_POSITION Moving by 0.799638 -1.441158 -0.494481
- | RE_POSITION Moving by 0.084742 -1.007698 0.123338
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 263.96 PRESS = 0.0
- Etot = 27.5870 EKtot = 31.2101 EPtot = -3.6231
- BOND = 10.3588 ANGLE = 17.4169 DIHED = 32.7800
- 1-4 NB = 8.9921 1-4 EEL = 233.2261 VDWAALS = -6.5548
- EELEC = -299.8423 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.006912 0.017427 1.808589
- | RE_POSITION Moving by -0.052667 1.352066 2.576889
- | RE_POSITION Moving by -0.175011 0.120439 0.250127
- | RE_POSITION Moving by 3.177802 0.203782 0.268321
- | RE_POSITION Moving by 1.286595 2.049024 0.193701
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 362.70 PRESS = 0.0
- Etot = 28.4545 EKtot = 42.8854 EPtot = -14.4309
- BOND = 4.0495 ANGLE = 18.3657 DIHED = 26.0074
- 1-4 NB = 11.3524 1-4 EEL = 241.6177 VDWAALS = -6.8840
- EELEC = -308.9396 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.717307 -0.618691 -0.870406
- | RE_POSITION Moving by -0.511560 1.125575 0.134257
- | RE_POSITION Moving by 0.671894 0.452392 1.803522
- | RE_POSITION Moving by -0.408330 -1.159732 -2.700029
- | RE_POSITION Moving by -0.577906 -1.702993 0.957632
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 319.85 PRESS = 0.0
- Etot = 31.5208 EKtot = 37.8187 EPtot = -6.2979
- BOND = 12.5335 ANGLE = 17.6322 DIHED = 31.0809
- 1-4 NB = 9.6996 1-4 EEL = 241.0605 VDWAALS = -8.6127
- EELEC = -309.6918 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.587077 -0.561636 1.093755
- | RE_POSITION Moving by 1.037679 -1.337540 -1.216370
- | RE_POSITION Moving by -0.589502 -0.361553 -0.624696
- | RE_POSITION Moving by 0.033947 -1.636415 -0.015470
- | RE_POSITION Moving by 0.146924 -2.567100 -0.494172
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 304.65 PRESS = 0.0
- Etot = 34.3529 EKtot = 36.0218 EPtot = -1.6689
- BOND = 7.7476 ANGLE = 25.3990 DIHED = 29.8822
- 1-4 NB = 9.0805 1-4 EEL = 238.9244 VDWAALS = -9.4970
- EELEC = -303.2057 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.820517 1.081302 -0.923454
- | RE_POSITION Moving by -1.671397 -0.254341 1.964198
- | RE_POSITION Moving by -1.808181 0.708412 0.424588
- | RE_POSITION Moving by -1.129558 0.462863 2.237011
- | RE_POSITION Moving by 0.377919 -1.604025 -0.107754
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 253.11 PRESS = 0.0
- Etot = 27.2187 EKtot = 29.9267 EPtot = -2.7080
- BOND = 9.8674 ANGLE = 20.8856 DIHED = 28.9366
- 1-4 NB = 8.8365 1-4 EEL = 234.3899 VDWAALS = -9.0332
- EELEC = -296.5909 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.983486 0.991244 0.788543
- | RE_POSITION Moving by -0.424749 -0.178281 -0.362526
- | RE_POSITION Moving by 1.898085 -3.488237 0.443990
- | RE_POSITION Moving by 1.008128 0.590857 -0.865569
- | RE_POSITION Moving by 2.249887 0.361819 -1.452831
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 295.74 PRESS = 0.0
- Etot = 35.7574 EKtot = 34.9675 EPtot = 0.7899
- BOND = 10.9289 ANGLE = 25.7220 DIHED = 26.8587
- 1-4 NB = 8.8588 1-4 EEL = 239.5821 VDWAALS = -5.7295
- EELEC = -305.4311 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.862093 -1.142830 0.345926
- | RE_POSITION Moving by -1.465917 -0.090980 1.451874
- | RE_POSITION Moving by 0.615683 -0.289214 -0.445390
- | RE_POSITION Moving by 0.830489 0.999530 -0.238875
- | RE_POSITION Moving by 1.044732 -0.495135 -2.151536
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 309.00 PRESS = 0.0
- Etot = 34.8452 EKtot = 36.5353 EPtot = -1.6901
- BOND = 9.1663 ANGLE = 23.3919 DIHED = 30.2449
- 1-4 NB = 10.6174 1-4 EEL = 237.0680 VDWAALS = -3.8417
- EELEC = -308.3367 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.392022 0.667491 1.469877
- | RE_POSITION Moving by 0.578547 -1.869272 0.087427
- | RE_POSITION Moving by 0.745350 -0.525956 -0.477624
- | RE_POSITION Moving by -0.353912 -0.983414 1.448630
- | RE_POSITION Moving by -0.227679 0.903336 -1.266153
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 279.91 PRESS = 0.0
- Etot = 26.5046 EKtot = 33.0958 EPtot = -6.5912
- BOND = 9.3696 ANGLE = 21.1574 DIHED = 28.8813
- 1-4 NB = 8.4057 1-4 EEL = 233.7838 VDWAALS = -2.5546
- EELEC = -305.6345 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.272344 -0.586332 0.114838
- | RE_POSITION Moving by 2.164175 0.382803 -0.241897
- | RE_POSITION Moving by 1.413748 1.020210 -0.087260
- | RE_POSITION Moving by -1.177358 0.304184 0.656802
- | RE_POSITION Moving by -0.462770 -0.489132 -0.236503
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 321.16 PRESS = 0.0
- Etot = 27.3773 EKtot = 37.9736 EPtot = -10.5963
- BOND = 7.5978 ANGLE = 19.6027 DIHED = 24.2467
- 1-4 NB = 10.5406 1-4 EEL = 240.2337 VDWAALS = -5.8146
- EELEC = -307.0032 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.293748 -1.132197 0.268374
- | RE_POSITION Moving by -1.315246 1.614807 -1.683088
- | RE_POSITION Moving by -0.133576 1.513825 -0.224384
- | RE_POSITION Moving by -0.300146 1.208948 0.010136
- | RE_POSITION Moving by -2.315741 1.510522 -0.794725
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 376.92 PRESS = 0.0
- Etot = 39.7876 EKtot = 44.5657 EPtot = -4.7781
- BOND = 8.0266 ANGLE = 23.2449 DIHED = 29.7350
- 1-4 NB = 12.2482 1-4 EEL = 237.6866 VDWAALS = -8.0381
- EELEC = -307.6813 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.755501 1.775709 -3.725141
- | RE_POSITION Moving by -1.191072 -0.404552 -1.572325
- | RE_POSITION Moving by -1.895324 -0.323610 0.794977
- | RE_POSITION Moving by -1.378511 0.816026 -1.186872
- | RE_POSITION Moving by -0.090626 -1.231719 -1.790983
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 306.93 PRESS = 0.0
- Etot = 27.7982 EKtot = 36.2903 EPtot = -8.4921
- BOND = 6.2748 ANGLE = 18.4934 DIHED = 31.8186
- 1-4 NB = 8.3943 1-4 EEL = 235.6082 VDWAALS = -7.1740
- EELEC = -301.9074 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.170432 0.384115 -0.879414
- | RE_POSITION Moving by -0.684933 -1.374874 -0.710833
- | RE_POSITION Moving by -2.926430 0.941093 -0.520477
- | RE_POSITION Moving by 1.073306 1.132943 -0.998131
- | RE_POSITION Moving by -2.333592 -0.456082 -0.394848
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 299.75 PRESS = 0.0
- Etot = 35.9969 EKtot = 35.4412 EPtot = 0.5557
- BOND = 10.1825 ANGLE = 24.5367 DIHED = 29.2010
- 1-4 NB = 7.9457 1-4 EEL = 237.3890 VDWAALS = -8.4000
- EELEC = -300.2992 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.755978 -0.284240 0.434307
- | RE_POSITION Moving by -1.774384 1.632317 -0.367594
- | RE_POSITION Moving by -1.395746 -0.940410 -1.079724
- | RE_POSITION Moving by 1.077285 -1.736043 -0.943821
- | RE_POSITION Moving by 2.625791 -1.340500 -3.551889
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 325.24 PRESS = 0.0
- Etot = 40.2829 EKtot = 38.4563 EPtot = 1.8267
- BOND = 9.0085 ANGLE = 28.5868 DIHED = 29.9622
- 1-4 NB = 10.4503 1-4 EEL = 239.1925 VDWAALS = -6.9249
- EELEC = -308.4488 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.379088 -0.955983 -1.634881
- | RE_POSITION Moving by 1.328238 1.419616 -1.142359
- | RE_POSITION Moving by -0.034119 1.822943 -0.141963
- | RE_POSITION Moving by 0.094868 1.361599 2.149273
- | RE_POSITION Moving by 0.077744 0.239676 1.842626
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 270.52 PRESS = 0.0
- Etot = 22.5250 EKtot = 31.9853 EPtot = -9.4603
- BOND = 10.6304 ANGLE = 16.8342 DIHED = 27.3032
- 1-4 NB = 8.7913 1-4 EEL = 230.4721 VDWAALS = -6.9253
- EELEC = -296.5661 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.359606 -0.988513 0.704186
- | RE_POSITION Moving by -1.453205 2.149382 0.775070
- | RE_POSITION Moving by 0.885300 0.658678 0.527426
- | RE_POSITION Moving by 1.164350 -1.631868 -1.137613
- | RE_POSITION Moving by 1.545656 1.786281 1.810273
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 293.93 PRESS = 0.0
- Etot = 28.1801 EKtot = 34.7536 EPtot = -6.5734
- BOND = 7.1678 ANGLE = 19.6490 DIHED = 29.7647
- 1-4 NB = 9.3324 1-4 EEL = 237.8926 VDWAALS = -5.9645
- EELEC = -304.4154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.569414 0.486698 2.533174
- | RE_POSITION Moving by 2.736214 -0.223622 0.421789
- | RE_POSITION Moving by 2.277210 1.029755 1.229967
- | RE_POSITION Moving by 1.294089 0.982005 -0.672847
- | RE_POSITION Moving by -3.002290 -0.057969 1.719083
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 359.59 PRESS = 0.0
- Etot = 39.0029 EKtot = 42.5176 EPtot = -3.5147
- BOND = 7.2957 ANGLE = 21.3455 DIHED = 34.3478
- 1-4 NB = 8.0321 1-4 EEL = 235.2464 VDWAALS = -8.8624
- EELEC = -300.9198 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.508317 -1.038273 1.728367
- | RE_POSITION Moving by -0.093583 3.592646 0.370183
- | RE_POSITION Moving by -0.673585 2.846264 0.869397
- | RE_POSITION Moving by -0.247103 0.572556 -0.248864
- | RE_POSITION Moving by -0.346934 1.531361 0.793196
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 307.56 PRESS = 0.0
- Etot = 31.5553 EKtot = 36.3647 EPtot = -4.8094
- BOND = 10.2837 ANGLE = 15.4097 DIHED = 30.2699
- 1-4 NB = 7.6555 1-4 EEL = 236.7416 VDWAALS = -6.4257
- EELEC = -298.7442 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.988881 2.071217 1.562016
- | RE_POSITION Moving by 2.035590 -0.319641 0.708168
- | RE_POSITION Moving by 2.444753 1.044384 -0.009525
- | RE_POSITION Moving by 0.797515 0.702454 -1.029794
- | RE_POSITION Moving by 0.458004 0.747763 0.069120
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 285.77 PRESS = 0.0
- Etot = 29.8928 EKtot = 33.7894 EPtot = -3.8966
- BOND = 12.0409 ANGLE = 20.3230 DIHED = 31.0983
- 1-4 NB = 8.7603 1-4 EEL = 235.6373 VDWAALS = -4.4295
- EELEC = -307.3268 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.177330 -0.613608 0.064979
- | RE_POSITION Moving by -0.920368 -1.878527 1.351168
- | RE_POSITION Moving by -1.249465 1.348414 0.920016
- | RE_POSITION Moving by 0.045727 1.319637 1.438672
- | RE_POSITION Moving by -1.524699 1.253420 -0.903470
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 335.68 PRESS = 0.0
- Etot = 35.1099 EKtot = 39.6901 EPtot = -4.5802
- BOND = 8.5184 ANGLE = 27.3468 DIHED = 28.2280
- 1-4 NB = 9.0487 1-4 EEL = 237.6334 VDWAALS = -6.7684
- EELEC = -308.5872 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.549720 -1.338084 -0.403439
- | RE_POSITION Moving by 1.265033 -3.939270 0.630062
- | RE_POSITION Moving by 0.582079 -0.907188 -1.755230
- | RE_POSITION Moving by 1.865272 -2.682184 -0.152330
- | RE_POSITION Moving by 2.766553 -0.917193 -1.494260
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 301.33 PRESS = 0.0
- Etot = 31.0404 EKtot = 35.6282 EPtot = -4.5878
- BOND = 13.0423 ANGLE = 17.7921 DIHED = 28.3491
- 1-4 NB = 9.5519 1-4 EEL = 242.0541 VDWAALS = -9.1509
- EELEC = -306.2263 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.916044 -0.201826 -0.103510
- | RE_POSITION Moving by 0.119795 -0.244071 2.145794
- | RE_POSITION Moving by 0.658577 -1.710848 1.147824
- | RE_POSITION Moving by -0.752434 -1.256329 0.579333
- | RE_POSITION Moving by 0.505885 -0.487948 0.933942
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 303.51 PRESS = 0.0
- Etot = 28.0280 EKtot = 35.8861 EPtot = -7.8581
- BOND = 6.9852 ANGLE = 22.1349 DIHED = 25.7530
- 1-4 NB = 11.4581 1-4 EEL = 241.5020 VDWAALS = -7.8320
- EELEC = -307.8593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.761025 -0.855771 0.048336
- | RE_POSITION Moving by 0.446708 -0.994691 2.660689
- | RE_POSITION Moving by 0.838752 0.244789 0.103777
- | RE_POSITION Moving by -1.943161 0.451887 2.140249
- | RE_POSITION Moving by -1.383332 0.163358 2.965427
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 321.28 PRESS = 0.0
- Etot = 27.9342 EKtot = 37.9877 EPtot = -10.0535
- BOND = 8.0244 ANGLE = 14.4029 DIHED = 25.5668
- 1-4 NB = 8.7831 1-4 EEL = 236.7983 VDWAALS = -8.4394
- EELEC = -295.1896 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.233418 2.656527 2.038406
- | RE_POSITION Moving by -1.975268 1.547276 -0.903752
- | RE_POSITION Moving by -0.590954 -0.707587 0.605612
- | RE_POSITION Moving by -0.624221 -1.157480 1.241054
- | RE_POSITION Moving by -1.606469 -0.092091 -1.726644
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 313.78 PRESS = 0.0
- Etot = 33.0335 EKtot = 37.1011 EPtot = -4.0676
- BOND = 8.0924 ANGLE = 17.9463 DIHED = 26.9152
- 1-4 NB = 13.2406 1-4 EEL = 241.8187 VDWAALS = -9.1959
- EELEC = -302.8850 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.095654 -1.653853 0.567176
- | RE_POSITION Moving by -0.887541 -0.851038 0.512037
- | RE_POSITION Moving by 0.822173 -0.396378 1.142940
- | RE_POSITION Moving by 1.738128 -1.277770 2.120839
- | RE_POSITION Moving by 0.493493 -0.245866 2.917780
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 312.76 PRESS = 0.0
- Etot = 44.5109 EKtot = 36.9796 EPtot = 7.5314
- BOND = 19.0437 ANGLE = 19.6398 DIHED = 31.6160
- 1-4 NB = 10.6828 1-4 EEL = 239.8172 VDWAALS = -5.6255
- EELEC = -307.6426 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.417925 0.508375 0.609682
- | RE_POSITION Moving by -0.262891 -2.000148 0.556924
- | RE_POSITION Moving by 1.263619 -1.200689 1.502969
- | RE_POSITION Moving by 2.018600 -1.497209 0.255497
- | RE_POSITION Moving by -1.859168 -0.292880 -0.641128
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 338.07 PRESS = 0.0
- Etot = 38.2285 EKtot = 39.9723 EPtot = -1.7438
- BOND = 10.4134 ANGLE = 25.2659 DIHED = 26.8868
- 1-4 NB = 11.3783 1-4 EEL = 243.2905 VDWAALS = -7.3101
- EELEC = -311.6687 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.252958 -2.049501 -0.011308
- | RE_POSITION Moving by 1.414188 1.569527 -1.180223
- | RE_POSITION Moving by 0.218202 2.236213 0.999151
- | RE_POSITION Moving by -1.101253 0.181289 0.215413
- | RE_POSITION Moving by -0.940041 -0.146810 -1.445671
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 310.67 PRESS = 0.0
- Etot = 42.6724 EKtot = 36.7328 EPtot = 5.9396
- BOND = 7.4484 ANGLE = 27.6012 DIHED = 34.6671
- 1-4 NB = 8.3327 1-4 EEL = 239.8102 VDWAALS = -5.5484
- EELEC = -306.3715 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.509538 0.761074 -1.509905
- | RE_POSITION Moving by 1.093882 -0.447254 -1.391084
- | RE_POSITION Moving by 1.626618 0.005541 0.669746
- | RE_POSITION Moving by 1.854658 -2.339914 1.025039
- | RE_POSITION Moving by -1.015816 -0.550306 0.461172
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 321.78 PRESS = 0.0
- Etot = 45.0974 EKtot = 38.0470 EPtot = 7.0504
- BOND = 10.0160 ANGLE = 24.0587 DIHED = 34.7122
- 1-4 NB = 11.6704 1-4 EEL = 240.0006 VDWAALS = -9.3967
- EELEC = -304.0108 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.492113 -0.295980 -0.283160
- | RE_POSITION Moving by 1.012003 1.522616 -0.516783
- | RE_POSITION Moving by -1.046370 3.017904 0.069771
- | RE_POSITION Moving by 0.670104 0.437159 0.088204
- | RE_POSITION Moving by 1.180999 1.209460 0.091875
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 267.95 PRESS = 0.0
- Etot = 23.8426 EKtot = 31.6818 EPtot = -7.8393
- BOND = 9.8419 ANGLE = 17.1602 DIHED = 26.6607
- 1-4 NB = 10.1389 1-4 EEL = 235.8268 VDWAALS = -4.3500
- EELEC = -303.1177 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.378943 -1.209442 -2.518300
- | RE_POSITION Moving by 1.599622 0.878405 -0.914201
- | RE_POSITION Moving by -1.623452 -0.153298 0.432281
- | RE_POSITION Moving by 0.122325 1.028527 -1.306202
- | RE_POSITION Moving by -0.206095 2.426886 -2.150637
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 238.06 PRESS = 0.0
- Etot = 25.5356 EKtot = 28.1472 EPtot = -2.6115
- BOND = 9.7368 ANGLE = 24.7977 DIHED = 30.1387
- 1-4 NB = 13.1660 1-4 EEL = 243.9112 VDWAALS = -8.1455
- EELEC = -316.2165 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.805806 -0.216978 -1.202615
- | RE_POSITION Moving by 1.858914 1.542231 -0.671329
- | RE_POSITION Moving by 0.119268 1.473432 -1.026104
- | RE_POSITION Moving by -3.291263 0.816466 -0.800546
- | RE_POSITION Moving by 0.422678 0.742601 1.794154
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 285.46 PRESS = 0.0
- Etot = 35.5675 EKtot = 33.7517 EPtot = 1.8158
- BOND = 9.5056 ANGLE = 28.8506 DIHED = 29.3579
- 1-4 NB = 9.6434 1-4 EEL = 234.6828 VDWAALS = -6.0460
- EELEC = -304.1786 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.084241 -0.738515 0.405351
- | RE_POSITION Moving by -1.747492 1.251885 0.080065
- | RE_POSITION Moving by -0.796547 -0.550345 -1.091673
- | RE_POSITION Moving by -2.372066 2.549270 -0.331322
- | RE_POSITION Moving by 0.887965 -1.169040 -0.719895
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 255.02 PRESS = 0.0
- Etot = 31.9916 EKtot = 30.1530 EPtot = 1.8386
- BOND = 8.7555 ANGLE = 26.5193 DIHED = 30.3557
- 1-4 NB = 10.4390 1-4 EEL = 236.9782 VDWAALS = -4.9109
- EELEC = -306.2981 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.262430 -0.415346 -0.242767
- | RE_POSITION Moving by -1.479128 0.991600 0.496592
- | RE_POSITION Moving by -0.499211 1.978636 1.693199
- | RE_POSITION Moving by 3.005665 -0.115063 -0.445255
- | RE_POSITION Moving by 1.056321 0.853935 1.299208
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 353.90 PRESS = 0.0
- Etot = 37.1308 EKtot = 41.8443 EPtot = -4.7135
- BOND = 9.3215 ANGLE = 17.0932 DIHED = 27.9508
- 1-4 NB = 13.2935 1-4 EEL = 243.5580 VDWAALS = -8.0539
- EELEC = -307.8764 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.104878 2.201165 1.056176
- | RE_POSITION Moving by 0.240761 0.953328 -0.919005
- | RE_POSITION Moving by -0.955523 0.724773 -0.535814
- | RE_POSITION Moving by -0.206171 -0.077452 -0.029182
- | RE_POSITION Moving by -1.918577 1.803570 -0.440747
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 233.18 PRESS = 0.0
- Etot = 24.8914 EKtot = 27.5709 EPtot = -2.6795
- BOND = 10.8282 ANGLE = 29.4806 DIHED = 25.9171
- 1-4 NB = 10.2669 1-4 EEL = 238.0364 VDWAALS = -5.6779
- EELEC = -311.5308 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.073065 1.668720 0.861423
- | RE_POSITION Moving by -0.058090 -0.127050 -0.418225
- | RE_POSITION Moving by 2.419117 1.144938 -1.027591
- | RE_POSITION Moving by 2.675645 2.301284 1.262121
- | RE_POSITION Moving by -0.975563 -0.378077 0.298758
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 332.00 PRESS = 0.0
- Etot = 39.6721 EKtot = 39.2554 EPtot = 0.4167
- BOND = 12.7613 ANGLE = 23.8263 DIHED = 30.8380
- 1-4 NB = 7.3898 1-4 EEL = 235.9789 VDWAALS = -7.0591
- EELEC = -303.3184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.477652 0.172191 -1.732788
- | RE_POSITION Moving by -0.693429 -0.427625 -0.145595
- | RE_POSITION Moving by -2.449957 1.016587 1.701901
- | RE_POSITION Moving by -2.170195 -0.635183 -1.535089
- | RE_POSITION Moving by 0.649368 -2.480751 -0.389754
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 269.83 PRESS = 0.0
- Etot = 28.4474 EKtot = 31.9044 EPtot = -3.4570
- BOND = 5.8932 ANGLE = 25.8810 DIHED = 30.0237
- 1-4 NB = 7.3381 1-4 EEL = 235.7982 VDWAALS = -7.5114
- EELEC = -300.8798 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.082515 -0.366662 0.532655
- | RE_POSITION Moving by -0.164002 -3.072613 2.180251
- | RE_POSITION Moving by -1.620677 -1.458438 1.162196
- | RE_POSITION Moving by 1.913276 -1.223144 1.251406
- | RE_POSITION Moving by 0.765849 0.492437 -0.038483
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 355.71 PRESS = 0.0
- Etot = 39.8308 EKtot = 42.0587 EPtot = -2.2279
- BOND = 10.1017 ANGLE = 24.0878 DIHED = 28.8816
- 1-4 NB = 9.5009 1-4 EEL = 236.9776 VDWAALS = -5.9040
- EELEC = -305.8735 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.040783 -0.813178 0.538556
- | RE_POSITION Moving by -2.602900 -2.017731 1.100346
- | RE_POSITION Moving by -0.322716 -0.494399 -1.787847
- | RE_POSITION Moving by 0.862487 -0.511309 1.117516
- | RE_POSITION Moving by -0.395722 1.073149 0.508975
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 276.73 PRESS = 0.0
- Etot = 27.3456 EKtot = 32.7200 EPtot = -5.3745
- BOND = 9.3168 ANGLE = 26.2367 DIHED = 28.6717
- 1-4 NB = 9.2434 1-4 EEL = 234.5226 VDWAALS = -7.1634
- EELEC = -306.2023 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.503598 1.986279 -1.584021
- | RE_POSITION Moving by 1.267805 2.720927 -0.520834
- | RE_POSITION Moving by 0.629997 -0.137989 -1.357335
- | RE_POSITION Moving by -0.348755 0.148407 -0.788784
- | RE_POSITION Moving by -1.527897 0.671891 0.765219
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 317.35 PRESS = 0.0
- Etot = 32.3317 EKtot = 37.5231 EPtot = -5.1915
- BOND = 7.5703 ANGLE = 22.6687 DIHED = 30.4257
- 1-4 NB = 11.1889 1-4 EEL = 243.1578 VDWAALS = -8.3612
- EELEC = -311.8418 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.236399 -0.278565 -1.065413
- | RE_POSITION Moving by -1.699463 0.601626 1.913984
- | RE_POSITION Moving by -1.310243 -1.667701 -0.051028
- | RE_POSITION Moving by -1.011851 -1.401778 -1.851315
- | RE_POSITION Moving by 0.089130 2.328730 -0.933612
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 350.77 PRESS = 0.0
- Etot = 39.5197 EKtot = 41.4744 EPtot = -1.9547
- BOND = 9.7068 ANGLE = 27.7652 DIHED = 29.9743
- 1-4 NB = 8.8676 1-4 EEL = 234.5310 VDWAALS = -8.6206
- EELEC = -304.1791 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.606789 2.868668 -0.951428
- | RE_POSITION Moving by 0.228525 0.370430 2.225511
- | RE_POSITION Moving by 1.471313 0.166896 0.807491
- | RE_POSITION Moving by -0.997818 2.068682 -0.106664
- | RE_POSITION Moving by -1.344724 -0.454752 -0.965856
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 293.16 PRESS = 0.0
- Etot = 42.5458 EKtot = 34.6632 EPtot = 7.8826
- BOND = 12.1403 ANGLE = 20.1915 DIHED = 30.7139
- 1-4 NB = 11.0342 1-4 EEL = 237.2515 VDWAALS = -3.3425
- EELEC = -300.1062 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.449589 -1.108230 1.078798
- | RE_POSITION Moving by 0.765388 -1.433291 1.479664
- | RE_POSITION Moving by 0.715669 1.933263 0.162494
- | RE_POSITION Moving by 0.806124 -0.271650 1.119480
- | RE_POSITION Moving by -1.722236 0.846830 -1.056999
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 271.81 PRESS = 0.0
- Etot = 27.4117 EKtot = 32.1377 EPtot = -4.7260
- BOND = 7.3425 ANGLE = 26.0423 DIHED = 27.1322
- 1-4 NB = 8.8037 1-4 EEL = 235.6269 VDWAALS = -8.2713
- EELEC = -301.4022 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.187652 -0.490689 -2.549004
- | RE_POSITION Moving by 1.045452 -1.807500 -0.556708
- | RE_POSITION Moving by -0.038040 -1.568382 0.921908
- | RE_POSITION Moving by 0.868441 -0.501037 -0.335336
- | RE_POSITION Moving by -0.006422 -0.487342 2.003653
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 386.15 PRESS = 0.0
- Etot = 31.7027 EKtot = 45.6579 EPtot = -13.9552
- BOND = 8.2356 ANGLE = 17.6250 DIHED = 24.8386
- 1-4 NB = 11.0086 1-4 EEL = 242.6419 VDWAALS = -4.5860
- EELEC = -313.7188 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.978888 2.167050 0.816646
- | RE_POSITION Moving by -0.896442 -1.031700 -1.461528
- | RE_POSITION Moving by -0.204111 -4.183411 -0.181861
- | RE_POSITION Moving by -0.598499 -0.793196 0.371252
- | RE_POSITION Moving by 0.465866 -0.368959 -0.976557
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 258.09 PRESS = 0.0
- Etot = 23.7815 EKtot = 30.5159 EPtot = -6.7345
- BOND = 7.0488 ANGLE = 17.6048 DIHED = 31.7158
- 1-4 NB = 12.0336 1-4 EEL = 241.4555 VDWAALS = -9.1323
- EELEC = -307.4607 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.491664 0.824844 -0.231187
- | RE_POSITION Moving by 1.206036 -1.351974 -1.359644
- | RE_POSITION Moving by -1.065704 -0.330950 -1.718187
- | RE_POSITION Moving by -2.569962 0.170981 0.603233
- | RE_POSITION Moving by -2.734071 -0.273252 0.364053
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 316.16 PRESS = 0.0
- Etot = 24.1189 EKtot = 37.3821 EPtot = -13.2631
- BOND = 4.2720 ANGLE = 19.1285 DIHED = 25.4703
- 1-4 NB = 10.8811 1-4 EEL = 246.3205 VDWAALS = -6.2382
- EELEC = -313.0974 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.381295 -1.730139 -2.627383
- | RE_POSITION Moving by -1.417119 -0.877392 0.781871
- | RE_POSITION Moving by -0.928497 -0.580400 0.223951
- | RE_POSITION Moving by -0.984607 0.092382 0.179450
- | RE_POSITION Moving by -1.887251 -1.209968 -0.601606
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 284.70 PRESS = 0.0
- Etot = 39.0935 EKtot = 33.6620 EPtot = 5.4315
- BOND = 14.5990 ANGLE = 20.9841 DIHED = 31.6117
- 1-4 NB = 9.4314 1-4 EEL = 237.3500 VDWAALS = -9.4818
- EELEC = -299.0629 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.199553 -0.479439 -0.627020
- | RE_POSITION Moving by 2.291247 0.256801 0.221369
- | RE_POSITION Moving by 0.373860 0.251452 -1.376122
- | RE_POSITION Moving by 1.601915 -1.173351 -0.129024
- | RE_POSITION Moving by -0.305638 -1.911240 0.586774
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 218.58 PRESS = 0.0
- Etot = 18.8843 EKtot = 25.8441 EPtot = -6.9598
- BOND = 8.4031 ANGLE = 21.6702 DIHED = 27.1225
- 1-4 NB = 10.0748 1-4 EEL = 237.1736 VDWAALS = -8.3961
- EELEC = -303.0079 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.098638 0.106077 0.307938
- | RE_POSITION Moving by 1.743586 -0.391314 1.504465
- | RE_POSITION Moving by 0.196463 0.611432 0.579013
- | RE_POSITION Moving by 0.435985 -0.080787 0.405675
- | RE_POSITION Moving by -2.258706 -1.428191 2.070437
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 297.87 PRESS = 0.0
- Etot = 32.9843 EKtot = 35.2194 EPtot = -2.2351
- BOND = 10.8703 ANGLE = 21.6158 DIHED = 25.8169
- 1-4 NB = 7.1144 1-4 EEL = 234.7727 VDWAALS = -8.5868
- EELEC = -293.8383 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.921164 0.051078 0.702617
- | RE_POSITION Moving by -0.613798 1.181074 1.122827
- | RE_POSITION Moving by -0.329888 -0.238497 0.551903
- | RE_POSITION Moving by -0.660590 1.575844 -1.227356
- | RE_POSITION Moving by -1.763410 1.709245 0.348272
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 414.92 PRESS = 0.0
- Etot = 41.5682 EKtot = 49.0597 EPtot = -7.4915
- BOND = 10.3804 ANGLE = 19.8466 DIHED = 26.8148
- 1-4 NB = 10.9718 1-4 EEL = 240.8569 VDWAALS = -7.3327
- EELEC = -309.0293 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.243819 0.136472 -3.837563
- | RE_POSITION Moving by -0.643528 0.642705 -1.831473
- | RE_POSITION Moving by -0.578249 1.126439 -2.024289
- | RE_POSITION Moving by 0.913901 1.558050 0.232361
- | RE_POSITION Moving by -1.070603 -0.196345 -2.003348
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 280.11 PRESS = 0.0
- Etot = 30.6613 EKtot = 33.1202 EPtot = -2.4589
- BOND = 11.2097 ANGLE = 20.6806 DIHED = 25.6220
- 1-4 NB = 9.7470 1-4 EEL = 236.8079 VDWAALS = -10.0072
- EELEC = -296.5190 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.117481 -2.347326 -1.750350
- | RE_POSITION Moving by 0.911082 -1.122438 0.282707
- | RE_POSITION Moving by -1.545885 0.468139 2.655553
- | RE_POSITION Moving by -0.583192 0.230203 1.513006
- | RE_POSITION Moving by 0.820474 1.622387 -1.099091
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 235.45 PRESS = 0.0
- Etot = 20.6655 EKtot = 27.8392 EPtot = -7.1737
- BOND = 9.7039 ANGLE = 17.1199 DIHED = 28.4333
- 1-4 NB = 10.0470 1-4 EEL = 235.0338 VDWAALS = -9.5854
- EELEC = -297.9262 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.120062 0.890296 -0.526093
- | RE_POSITION Moving by 0.661060 -0.101094 0.695542
- | RE_POSITION Moving by 1.001302 -1.168759 -1.064855
- | RE_POSITION Moving by 2.370326 -1.266222 1.457899
- | RE_POSITION Moving by 1.385051 -2.187854 -0.375114
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 342.55 PRESS = 0.0
- Etot = 37.9397 EKtot = 40.5022 EPtot = -2.5625
- BOND = 9.6299 ANGLE = 23.6519 DIHED = 25.6531
- 1-4 NB = 10.0759 1-4 EEL = 239.4724 VDWAALS = -7.6484
- EELEC = -303.3973 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.554656 -0.490186 0.190890
- | RE_POSITION Moving by -0.059964 -1.113068 0.082320
- | RE_POSITION Moving by 0.807729 -0.713411 -0.010937
- | RE_POSITION Moving by -2.283209 -1.376112 -2.613165
- | RE_POSITION Moving by -3.790160 0.430164 2.844599
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 247.84 PRESS = 0.0
- Etot = 29.4843 EKtot = 29.3044 EPtot = 0.1799
- BOND = 12.4225 ANGLE = 23.8950 DIHED = 32.4417
- 1-4 NB = 7.9633 1-4 EEL = 234.9440 VDWAALS = -7.0368
- EELEC = -304.4499 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.135273 -0.830706 -1.037430
- | RE_POSITION Moving by -1.075770 -0.532359 -1.951608
- | RE_POSITION Moving by 0.991906 1.629414 -0.526802
- | RE_POSITION Moving by 1.108162 -0.508575 1.249248
- | RE_POSITION Moving by 0.505376 -1.965405 0.794673
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 304.06 PRESS = 0.0
- Etot = 34.7811 EKtot = 35.9509 EPtot = -1.1697
- BOND = 10.3939 ANGLE = 22.2770 DIHED = 29.1741
- 1-4 NB = 9.4581 1-4 EEL = 236.9712 VDWAALS = -5.7299
- EELEC = -303.7143 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.031970 0.769691 0.578425
- | RE_POSITION Moving by -2.346942 0.866228 2.848093
- | RE_POSITION Moving by -1.487493 -0.836639 0.067873
- | RE_POSITION Moving by 0.204013 0.642374 -0.392800
- | RE_POSITION Moving by 0.627243 0.844542 0.435093
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 261.63 PRESS = 0.0
- Etot = 30.3869 EKtot = 30.9343 EPtot = -0.5474
- BOND = 7.9171 ANGLE = 25.3719 DIHED = 30.9483
- 1-4 NB = 10.8640 1-4 EEL = 238.5274 VDWAALS = -7.7026
- EELEC = -306.4736 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.188262 -1.117234 -1.703102
- | RE_POSITION Moving by 0.166284 -0.643492 1.133428
- | RE_POSITION Moving by 0.613750 0.182087 1.199971
- | RE_POSITION Moving by 0.103375 0.083067 -0.908633
- | RE_POSITION Moving by -1.800880 0.157069 -3.104957
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 256.59 PRESS = 0.0
- Etot = 30.9003 EKtot = 30.3391 EPtot = 0.5611
- BOND = 7.8076 ANGLE = 20.8328 DIHED = 29.6392
- 1-4 NB = 11.3671 1-4 EEL = 236.6268 VDWAALS = -7.5408
- EELEC = -298.1715 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.433895 -0.668227 -1.605509
- | RE_POSITION Moving by 0.325881 -0.561765 0.414975
- | RE_POSITION Moving by -0.236436 0.240042 -0.273991
- | RE_POSITION Moving by -2.628115 -0.510776 -1.730029
- | RE_POSITION Moving by -0.703609 -0.197456 -0.413645
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 348.49 PRESS = 0.0
- Etot = 26.9114 EKtot = 41.2044 EPtot = -14.2930
- BOND = 7.6198 ANGLE = 13.7288 DIHED = 27.9968
- 1-4 NB = 13.1994 1-4 EEL = 240.3498 VDWAALS = -6.1239
- EELEC = -311.0639 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.380876 -1.605128 0.393874
- | RE_POSITION Moving by -0.819873 -1.966413 -1.055375
- | RE_POSITION Moving by -1.495652 -0.046991 0.075992
- | RE_POSITION Moving by -0.577594 -0.069064 2.561029
- | RE_POSITION Moving by 0.895716 0.987370 0.311173
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 299.50 PRESS = 0.0
- Etot = 28.3435 EKtot = 35.4127 EPtot = -7.0692
- BOND = 6.9338 ANGLE = 19.5003 DIHED = 32.7817
- 1-4 NB = 11.4421 1-4 EEL = 236.5679 VDWAALS = -7.6289
- EELEC = -306.6661 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.939772 -0.180507 -0.427125
- | RE_POSITION Moving by 0.628007 0.622928 -0.411922
- | RE_POSITION Moving by -0.004062 0.607809 2.399721
- | RE_POSITION Moving by 0.278568 1.003881 -0.913784
- | RE_POSITION Moving by -0.029587 0.082905 -0.980114
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 300.17 PRESS = 0.0
- Etot = 38.3076 EKtot = 35.4918 EPtot = 2.8158
- BOND = 9.7576 ANGLE = 27.9082 DIHED = 28.6528
- 1-4 NB = 11.7871 1-4 EEL = 244.2372 VDWAALS = -6.1798
- EELEC = -313.3473 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.107482 -2.266623 -1.034392
- | RE_POSITION Moving by -0.845846 -1.899311 -2.089623
- | RE_POSITION Moving by -0.973807 1.384676 -0.682567
- | RE_POSITION Moving by -2.047849 0.588639 -1.419606
- | RE_POSITION Moving by 1.190449 1.087801 -1.896589
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 358.24 PRESS = 0.0
- Etot = 45.7089 EKtot = 42.3576 EPtot = 3.3514
- BOND = 12.5251 ANGLE = 20.9972 DIHED = 26.1220
- 1-4 NB = 11.7591 1-4 EEL = 240.6700 VDWAALS = -10.8075
- EELEC = -297.9145 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.605837 0.152495 1.688479
- | RE_POSITION Moving by 0.695500 -0.142131 0.547994
- | RE_POSITION Moving by 1.303981 1.475245 -1.851704
- | RE_POSITION Moving by 0.040349 1.176673 0.354140
- | RE_POSITION Moving by -1.258251 -0.123026 -1.197157
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 280.69 PRESS = 0.0
- Etot = 29.8301 EKtot = 33.1882 EPtot = -3.3580
- BOND = 6.3813 ANGLE = 25.0346 DIHED = 30.6802
- 1-4 NB = 11.2102 1-4 EEL = 248.0043 VDWAALS = -6.6873
- EELEC = -317.9814 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.047851 -0.815541 1.022776
- | RE_POSITION Moving by 2.123955 -1.761954 -0.372295
- | RE_POSITION Moving by 0.530702 0.989424 1.144340
- | RE_POSITION Moving by 1.746263 -0.219499 0.879927
- | RE_POSITION Moving by -1.183280 3.094739 -1.815768
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 294.98 PRESS = 0.0
- Etot = 34.6562 EKtot = 34.8773 EPtot = -0.2211
- BOND = 13.7351 ANGLE = 24.1628 DIHED = 27.9946
- 1-4 NB = 8.6790 1-4 EEL = 240.8025 VDWAALS = -8.3336
- EELEC = -307.2615 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.881433 -0.342367 -0.929285
- | RE_POSITION Moving by 1.349163 0.225268 -2.209767
- | RE_POSITION Moving by 0.725175 -0.459323 -0.926670
- | RE_POSITION Moving by -1.478900 -0.574598 0.382086
- | RE_POSITION Moving by 0.068515 -0.169658 -1.381361
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 331.18 PRESS = 0.0
- Etot = 28.1985 EKtot = 39.1580 EPtot = -10.9596
- BOND = 5.3674 ANGLE = 21.1894 DIHED = 25.5892
- 1-4 NB = 10.8011 1-4 EEL = 238.4960 VDWAALS = -6.8812
- EELEC = -305.5214 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.909322 0.116912 -2.030208
- | RE_POSITION Moving by 0.525173 -1.362336 -1.438510
- | RE_POSITION Moving by 2.067316 -1.000830 -2.351916
- | RE_POSITION Moving by 3.532668 -2.278478 -0.102815
- | RE_POSITION Moving by 0.825381 1.892167 -0.786599
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 256.68 PRESS = 0.0
- Etot = 27.5661 EKtot = 30.3493 EPtot = -2.7832
- BOND = 13.1008 ANGLE = 24.3731 DIHED = 30.4039
- 1-4 NB = 6.4749 1-4 EEL = 235.3257 VDWAALS = -8.2470
- EELEC = -304.2147 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.336360 0.450331 -0.113820
- | RE_POSITION Moving by -0.765301 0.671403 -1.058217
- | RE_POSITION Moving by -0.478697 1.033916 0.504151
- | RE_POSITION Moving by -0.004421 -0.909882 1.227093
- | RE_POSITION Moving by 1.807913 0.267623 -0.523913
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 276.67 PRESS = 0.0
- Etot = 24.0890 EKtot = 32.7130 EPtot = -8.6240
- BOND = 10.0218 ANGLE = 21.3547 DIHED = 27.3486
- 1-4 NB = 8.0711 1-4 EEL = 235.8894 VDWAALS = -8.0827
- EELEC = -303.2268 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.963790 -2.002208 -2.078663
- | RE_POSITION Moving by 1.012208 -1.751447 -0.347962
- | RE_POSITION Moving by 1.424576 -2.546337 -0.213766
- | RE_POSITION Moving by -0.151905 -0.705252 1.506527
- | RE_POSITION Moving by 0.832870 1.032377 -2.041304
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 260.91 PRESS = 0.0
- Etot = 25.7746 EKtot = 30.8493 EPtot = -5.0747
- BOND = 9.3784 ANGLE = 20.1715 DIHED = 26.6331
- 1-4 NB = 11.3670 1-4 EEL = 238.6002 VDWAALS = -5.2582
- EELEC = -305.9668 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.189152 -0.012485 -1.218887
- | RE_POSITION Moving by -0.695854 2.045558 2.275750
- | RE_POSITION Moving by -1.005713 1.040812 1.562545
- | RE_POSITION Moving by -0.037315 1.320331 -0.245966
- | RE_POSITION Moving by -2.215321 1.417746 2.841199
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 352.74 PRESS = 0.0
- Etot = 48.8878 EKtot = 41.7075 EPtot = 7.1803
- BOND = 10.0263 ANGLE = 30.0398 DIHED = 28.9773
- 1-4 NB = 12.8060 1-4 EEL = 246.3405 VDWAALS = -5.4167
- EELEC = -315.5929 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.628839 0.409173 2.484430
- | RE_POSITION Moving by 1.427865 -2.167359 0.672712
- | RE_POSITION Moving by 1.956801 0.831334 -1.403194
- | RE_POSITION Moving by 3.164050 2.095673 -1.518568
- | RE_POSITION Moving by -0.207975 1.978572 -0.302747
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 290.92 PRESS = 0.0
- Etot = 21.7658 EKtot = 34.3981 EPtot = -12.6322
- BOND = 7.4363 ANGLE = 15.7704 DIHED = 28.1091
- 1-4 NB = 9.3037 1-4 EEL = 233.0168 VDWAALS = -3.5735
- EELEC = -302.6950 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.036728 1.381736 1.108506
- | RE_POSITION Moving by -0.916899 -0.143037 0.041074
- | RE_POSITION Moving by -1.381390 -1.400793 -0.179665
- | RE_POSITION Moving by -1.660935 0.494115 0.364488
- | RE_POSITION Moving by -1.680279 -2.502497 -0.683603
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 280.00 PRESS = 0.0
- Etot = 27.1017 EKtot = 33.1063 EPtot = -6.0046
- BOND = 10.0719 ANGLE = 21.8981 DIHED = 27.6081
- 1-4 NB = 8.2597 1-4 EEL = 231.0349 VDWAALS = -9.1881
- EELEC = -295.6893 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.874840 -1.645740 1.867553
- | RE_POSITION Moving by 1.450801 0.227257 2.544113
- | RE_POSITION Moving by 0.137516 0.623416 1.702311
- | RE_POSITION Moving by 0.453990 -0.899675 -1.262056
- | RE_POSITION Moving by -0.942908 -0.499909 0.217302
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 389.94 PRESS = 0.0
- Etot = 47.4542 EKtot = 46.1057 EPtot = 1.3485
- BOND = 7.0871 ANGLE = 28.0395 DIHED = 34.0577
- 1-4 NB = 10.8269 1-4 EEL = 237.0799 VDWAALS = -5.7300
- EELEC = -310.0125 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.447636 0.921958 0.320333
- | RE_POSITION Moving by 0.683825 -0.234365 1.326385
- | RE_POSITION Moving by 0.712912 -0.847944 -0.146116
- | RE_POSITION Moving by 1.682295 -1.074746 -0.444460
- | RE_POSITION Moving by -0.217646 0.142083 -0.267503
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 285.52 PRESS = 0.0
- Etot = 26.3518 EKtot = 33.7589 EPtot = -7.4071
- BOND = 5.3582 ANGLE = 24.7873 DIHED = 30.4544
- 1-4 NB = 10.9866 1-4 EEL = 238.0729 VDWAALS = -7.8646
- EELEC = -309.2019 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.260387 -0.435613 0.101367
- | RE_POSITION Moving by -3.205558 0.578690 -0.231303
- | RE_POSITION Moving by -2.190695 0.442079 0.583227
- | RE_POSITION Moving by -0.315773 0.714571 1.015457
- | RE_POSITION Moving by -0.077432 2.764946 -2.106682
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 314.64 PRESS = 0.0
- Etot = 32.8224 EKtot = 37.2029 EPtot = -4.3805
- BOND = 8.2579 ANGLE = 21.4191 DIHED = 32.0797
- 1-4 NB = 10.0052 1-4 EEL = 238.4738 VDWAALS = -6.9983
- EELEC = -307.6179 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.023054 -1.182625 -1.236576
- | RE_POSITION Moving by -1.230065 -1.697805 -0.277095
- | RE_POSITION Moving by -0.548486 1.262276 0.772204
- | RE_POSITION Moving by 1.744917 0.346395 1.154484
- | RE_POSITION Moving by 1.197436 0.930187 0.358473
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 293.42 PRESS = 0.0
- Etot = 33.6968 EKtot = 34.6930 EPtot = -0.9961
- BOND = 11.8286 ANGLE = 24.1274 DIHED = 30.6363
- 1-4 NB = 12.0377 1-4 EEL = 241.9668 VDWAALS = -7.5477
- EELEC = -314.0451 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.351745 1.408144 -0.637287
- | RE_POSITION Moving by 0.639420 -0.481412 -0.683979
- | RE_POSITION Moving by 1.207671 -2.124910 0.936903
- | RE_POSITION Moving by 0.532179 -1.408415 0.114529
- | RE_POSITION Moving by 0.844460 1.542025 0.698408
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 320.82 PRESS = 0.0
- Etot = 46.3604 EKtot = 37.9331 EPtot = 8.4273
- BOND = 8.5644 ANGLE = 31.3400 DIHED = 25.3420
- 1-4 NB = 12.0688 1-4 EEL = 240.3330 VDWAALS = -7.3394
- EELEC = -301.8815 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.293640 -0.016532 -0.542841
- | RE_POSITION Moving by -0.693036 1.509178 -0.593126
- | RE_POSITION Moving by -1.822245 -0.628984 1.935601
- | RE_POSITION Moving by 1.357020 0.273907 -1.713710
- | RE_POSITION Moving by 2.786146 -2.617146 -2.026743
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 319.19 PRESS = 0.0
- Etot = 35.0205 EKtot = 37.7402 EPtot = -2.7197
- BOND = 14.6709 ANGLE = 19.8610 DIHED = 29.2364
- 1-4 NB = 7.8395 1-4 EEL = 234.5016 VDWAALS = -4.8027
- EELEC = -304.0264 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.846782 -0.088020 0.264369
- | RE_POSITION Moving by 1.830033 0.809287 1.722655
- | RE_POSITION Moving by 1.449347 0.942708 0.657470
- | RE_POSITION Moving by 0.500994 -0.497025 0.864223
- | RE_POSITION Moving by 2.996059 -0.198064 2.771477
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 312.93 PRESS = 0.0
- Etot = 30.8537 EKtot = 36.9997 EPtot = -6.1459
- BOND = 10.4822 ANGLE = 19.0306 DIHED = 26.9915
- 1-4 NB = 11.8388 1-4 EEL = 235.5550 VDWAALS = -7.0371
- EELEC = -303.0069 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.493445 -0.365753 3.071447
- | RE_POSITION Moving by 0.168682 -0.417587 -0.110717
- | RE_POSITION Moving by 1.034461 -1.177913 1.489197
- | RE_POSITION Moving by 1.347507 1.048379 0.317510
- | RE_POSITION Moving by 0.266467 -0.148040 0.107381
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 238.22 PRESS = 0.0
- Etot = 21.8479 EKtot = 28.1662 EPtot = -6.3183
- BOND = 10.3904 ANGLE = 21.1663 DIHED = 27.6312
- 1-4 NB = 12.1359 1-4 EEL = 240.7465 VDWAALS = -7.2303
- EELEC = -311.1583 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.844286 0.361785 0.020154
- | RE_POSITION Moving by -0.899770 2.190770 -0.623970
- | RE_POSITION Moving by -0.251176 -0.788716 1.766408
- | RE_POSITION Moving by 0.385891 -0.763380 -0.165774
- | RE_POSITION Moving by -1.299268 -0.527443 -0.613633
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 320.27 PRESS = 0.0
- Etot = 39.9410 EKtot = 37.8675 EPtot = 2.0735
- BOND = 12.9499 ANGLE = 20.0881 DIHED = 29.2094
- 1-4 NB = 12.5811 1-4 EEL = 242.1248 VDWAALS = -6.1682
- EELEC = -308.7116 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.450070 -0.541654 0.170770
- | RE_POSITION Moving by -0.613262 -1.616118 -0.581578
- | RE_POSITION Moving by -2.569819 0.843285 1.533170
- | RE_POSITION Moving by 0.486452 -0.234008 0.975954
- | RE_POSITION Moving by 0.123120 -2.851394 1.514780
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 323.48 PRESS = 0.0
- Etot = 28.7622 EKtot = 38.2476 EPtot = -9.4855
- BOND = 8.4714 ANGLE = 18.3040 DIHED = 28.3898
- 1-4 NB = 9.3230 1-4 EEL = 236.2976 VDWAALS = -7.0222
- EELEC = -303.2491 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.517045 0.975863 -0.357024
- | RE_POSITION Moving by -1.785111 1.895609 0.918915
- | RE_POSITION Moving by -1.561945 0.525073 0.113383
- | RE_POSITION Moving by 0.210098 -1.181443 0.207658
- | RE_POSITION Moving by -2.584038 -2.810917 0.646328
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 324.35 PRESS = 0.0
- Etot = 29.4704 EKtot = 38.3510 EPtot = -8.8806
- BOND = 10.5080 ANGLE = 19.0376 DIHED = 28.6797
- 1-4 NB = 9.4751 1-4 EEL = 239.5058 VDWAALS = -5.7571
- EELEC = -310.3298 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.280609 -1.829036 -0.877589
- | RE_POSITION Moving by -0.133034 -1.210716 1.948294
- | RE_POSITION Moving by 0.140240 -2.126527 0.999470
- | RE_POSITION Moving by -2.452687 1.387277 -0.593294
- | RE_POSITION Moving by -1.159006 -0.589534 -1.135543
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 284.75 PRESS = 0.0
- Etot = 21.5103 EKtot = 33.6683 EPtot = -12.1580
- BOND = 9.2346 ANGLE = 19.9748 DIHED = 25.9098
- 1-4 NB = 9.3543 1-4 EEL = 239.8379 VDWAALS = -8.4732
- EELEC = -307.9962 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.347873 -1.625333 -1.747500
- | RE_POSITION Moving by -0.158213 -1.290085 -0.438918
- | RE_POSITION Moving by -0.724157 2.155565 -0.492124
- | RE_POSITION Moving by -0.393841 0.791943 0.627636
- | RE_POSITION Moving by 0.415205 -0.528061 -0.029385
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 326.06 PRESS = 0.0
- Etot = 33.6015 EKtot = 38.5526 EPtot = -4.9511
- BOND = 10.6254 ANGLE = 19.2739 DIHED = 25.7409
- 1-4 NB = 11.9127 1-4 EEL = 240.6040 VDWAALS = -7.3766
- EELEC = -305.7314 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.004197 0.096321 3.028096
- | RE_POSITION Moving by -2.452953 -0.493214 -0.392907
- | RE_POSITION Moving by 0.194482 -0.298586 -2.591840
- | RE_POSITION Moving by 2.047333 -0.392225 -2.513959
- | RE_POSITION Moving by 1.485907 -1.417516 -2.061221
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 349.01 PRESS = 0.0
- Etot = 42.7531 EKtot = 41.2658 EPtot = 1.4873
- BOND = 8.0643 ANGLE = 23.9824 DIHED = 27.0711
- 1-4 NB = 9.2408 1-4 EEL = 231.8863 VDWAALS = -9.9298
- EELEC = -288.8278 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.826526 0.329467 -1.679222
- | RE_POSITION Moving by 0.523269 -1.279442 0.412007
- | RE_POSITION Moving by 1.205084 0.230743 -1.586878
- | RE_POSITION Moving by 2.061153 0.553297 -0.007310
- | RE_POSITION Moving by -2.007381 2.256708 0.578053
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 337.76 PRESS = 0.0
- Etot = 33.5160 EKtot = 39.9360 EPtot = -6.4200
- BOND = 11.8915 ANGLE = 18.8714 DIHED = 28.9237
- 1-4 NB = 9.8557 1-4 EEL = 241.9793 VDWAALS = -7.3683
- EELEC = -310.5732 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.060843 3.551242 -0.754885
- | RE_POSITION Moving by 0.709525 -0.833555 -1.566950
- | RE_POSITION Moving by -0.371698 -0.601503 -0.286558
- | RE_POSITION Moving by 1.916395 0.634539 0.197815
- | RE_POSITION Moving by -0.538206 -1.088067 1.662416
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 291.58 PRESS = 0.0
- Etot = 26.7130 EKtot = 34.4763 EPtot = -7.7633
- BOND = 13.4683 ANGLE = 18.3745 DIHED = 26.7545
- 1-4 NB = 8.4102 1-4 EEL = 236.5189 VDWAALS = -4.5645
- EELEC = -306.7251 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.956763 -0.072971 1.620035
- | RE_POSITION Moving by 0.242550 -0.114744 -0.700613
- | RE_POSITION Moving by -0.148861 -2.305197 0.858357
- | RE_POSITION Moving by -0.114045 -0.502277 0.386126
- | RE_POSITION Moving by -1.571911 0.251190 1.001137
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 283.43 PRESS = 0.0
- Etot = 42.9666 EKtot = 33.5123 EPtot = 9.4543
- BOND = 11.4348 ANGLE = 23.1373 DIHED = 36.7325
- 1-4 NB = 8.4971 1-4 EEL = 236.1453 VDWAALS = -6.3387
- EELEC = -300.1540 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.814455 -1.574431 0.369400
- | RE_POSITION Moving by 0.671417 0.563756 -3.047102
- | RE_POSITION Moving by -0.305302 -0.378894 0.245335
- | RE_POSITION Moving by 0.241672 1.352605 0.225405
- | RE_POSITION Moving by -0.311996 1.960157 -0.117776
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 305.87 PRESS = 0.0
- Etot = 37.1712 EKtot = 36.1658 EPtot = 1.0054
- BOND = 11.8147 ANGLE = 23.4011 DIHED = 29.5340
- 1-4 NB = 10.1113 1-4 EEL = 238.0091 VDWAALS = -6.0055
- EELEC = -305.8593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.343513 0.742887 1.096979
- | RE_POSITION Moving by 0.354968 -2.467829 1.845844
- | RE_POSITION Moving by 2.471071 -2.672627 0.529078
- | RE_POSITION Moving by 1.961739 0.254036 1.281197
- | RE_POSITION Moving by 1.084623 -0.398030 -0.157084
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 290.01 PRESS = 0.0
- Etot = 40.6876 EKtot = 34.2904 EPtot = 6.3972
- BOND = 10.7868 ANGLE = 32.2605 DIHED = 30.6607
- 1-4 NB = 10.3800 1-4 EEL = 232.7411 VDWAALS = -8.2270
- EELEC = -302.2049 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.372033 -1.086556 0.220093
- | RE_POSITION Moving by 0.913763 0.555172 1.411464
- | RE_POSITION Moving by 3.205682 1.041884 -0.290774
- | RE_POSITION Moving by 0.872407 0.683299 -0.096527
- | RE_POSITION Moving by -0.024234 2.026504 0.171512
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 343.72 PRESS = 0.0
- Etot = 37.6165 EKtot = 40.6412 EPtot = -3.0248
- BOND = 11.4576 ANGLE = 24.6804 DIHED = 29.0888
- 1-4 NB = 11.5757 1-4 EEL = 236.7468 VDWAALS = -6.3550
- EELEC = -310.2192 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.203316 1.809373 0.169895
- | RE_POSITION Moving by -2.875106 -1.294128 0.700997
- | RE_POSITION Moving by -1.467808 -0.838528 0.960335
- | RE_POSITION Moving by 0.845461 -1.994168 -0.428456
- | RE_POSITION Moving by -0.385923 -1.302916 2.674551
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 349.73 PRESS = 0.0
- Etot = 32.2544 EKtot = 41.3517 EPtot = -9.0973
- BOND = 7.7017 ANGLE = 18.6676 DIHED = 22.2135
- 1-4 NB = 11.0833 1-4 EEL = 241.3646 VDWAALS = -5.5489
- EELEC = -304.5791 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.920862 1.284536 -3.310628
- | RE_POSITION Moving by -0.050992 1.725743 -2.321160
- | RE_POSITION Moving by -0.784957 0.608423 1.790169
- | RE_POSITION Moving by -2.554708 -2.378907 -2.125671
- | RE_POSITION Moving by 1.785149 -0.807804 -0.508396
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 290.97 PRESS = 0.0
- Etot = 33.1896 EKtot = 34.4039 EPtot = -1.2143
- BOND = 7.0952 ANGLE = 21.6590 DIHED = 34.5818
- 1-4 NB = 10.2109 1-4 EEL = 240.3759 VDWAALS = -7.2717
- EELEC = -307.8655 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.330893 0.626497 -0.182382
- | RE_POSITION Moving by -1.325959 -1.088608 -1.121867
- | RE_POSITION Moving by -0.764997 -1.101912 -0.665943
- | RE_POSITION Moving by 0.297494 0.600940 -1.233193
- | RE_POSITION Moving by 0.301176 1.093258 -0.649734
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 332.99 PRESS = 0.0
- Etot = 35.5364 EKtot = 39.3716 EPtot = -3.8352
- BOND = 8.2065 ANGLE = 18.2808 DIHED = 28.9150
- 1-4 NB = 11.2644 1-4 EEL = 239.9020 VDWAALS = -7.8554
- EELEC = -302.5485 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.877995 -0.166184 -2.062475
- | RE_POSITION Moving by -1.114760 0.546730 -0.761361
- | RE_POSITION Moving by 0.116069 0.003483 0.609354
- | RE_POSITION Moving by -0.886084 0.725739 0.692141
- | RE_POSITION Moving by 0.117412 0.126867 -1.394313
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 317.89 PRESS = 0.0
- Etot = 23.7011 EKtot = 37.5868 EPtot = -13.8857
- BOND = 4.8952 ANGLE = 20.3720 DIHED = 26.1619
- 1-4 NB = 8.8665 1-4 EEL = 237.9177 VDWAALS = -6.2973
- EELEC = -305.8018 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.555811 0.561628 -0.193193
- | RE_POSITION Moving by 0.610755 0.704367 2.541328
- | RE_POSITION Moving by 2.200908 1.549963 3.018829
- | RE_POSITION Moving by 2.283698 2.555283 -0.042668
- | RE_POSITION Moving by -0.731015 -0.306624 -0.720310
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 315.76 PRESS = 0.0
- Etot = 34.5479 EKtot = 37.3345 EPtot = -2.7865
- BOND = 9.0471 ANGLE = 24.0486 DIHED = 25.7766
- 1-4 NB = 10.6807 1-4 EEL = 242.6493 VDWAALS = -5.2120
- EELEC = -309.7768 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.934414 -1.406711 -0.097322
- | RE_POSITION Moving by -2.767295 -2.133772 -0.196287
- | RE_POSITION Moving by 0.072793 0.362181 -0.965097
- | RE_POSITION Moving by 1.473936 0.723479 -0.831532
- | RE_POSITION Moving by -1.262306 0.264083 -0.729553
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 350.53 PRESS = 0.0
- Etot = 34.5696 EKtot = 41.4463 EPtot = -6.8767
- BOND = 7.8652 ANGLE = 20.9837 DIHED = 26.7761
- 1-4 NB = 9.9841 1-4 EEL = 242.1304 VDWAALS = -6.8938
- EELEC = -307.7225 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.528278 -0.677118 -1.412209
- | RE_POSITION Moving by 0.837955 -0.079190 0.033861
- | RE_POSITION Moving by 1.287360 2.310439 0.427996
- | RE_POSITION Moving by -1.092395 3.584245 0.962307
- | RE_POSITION Moving by -1.491950 1.383164 -1.817710
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 339.78 PRESS = 0.0
- Etot = 40.7633 EKtot = 40.1743 EPtot = 0.5890
- BOND = 7.8189 ANGLE = 25.1880 DIHED = 29.2184
- 1-4 NB = 12.5952 1-4 EEL = 242.7606 VDWAALS = -2.4085
- EELEC = -314.5837 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.006764 0.480269 -1.221823
- | RE_POSITION Moving by 0.998651 1.929404 -0.655210
- | RE_POSITION Moving by -0.063161 0.735847 1.610562
- | RE_POSITION Moving by -1.174922 1.068433 -1.175963
- | RE_POSITION Moving by -1.341124 -2.173524 -2.676885
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 264.05 PRESS = 0.0
- Etot = 29.8333 EKtot = 31.2210 EPtot = -1.3877
- BOND = 10.5919 ANGLE = 21.3791 DIHED = 32.8676
- 1-4 NB = 9.1771 1-4 EEL = 242.5830 VDWAALS = -4.8146
- EELEC = -313.1719 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.450551 0.214025 -2.812102
- | RE_POSITION Moving by -1.795839 -1.254995 0.871046
- | RE_POSITION Moving by 0.376881 -1.560494 0.060209
- | RE_POSITION Moving by 1.272244 1.227339 0.593326
- | RE_POSITION Moving by 1.239857 2.839844 3.891498
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 302.92 PRESS = 0.0
- Etot = 25.1176 EKtot = 35.8164 EPtot = -10.6988
- BOND = 11.9277 ANGLE = 16.0382 DIHED = 22.5937
- 1-4 NB = 10.8435 1-4 EEL = 237.9242 VDWAALS = -4.5186
- EELEC = -305.5076 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.451279 2.361487 0.956174
- | RE_POSITION Moving by 0.187394 1.625343 0.606084
- | RE_POSITION Moving by -1.238024 -0.073114 -0.671792
- | RE_POSITION Moving by -0.387007 2.022066 0.537313
- | RE_POSITION Moving by 3.623036 1.752050 -0.930661
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 321.41 PRESS = 0.0
- Etot = 33.0895 EKtot = 38.0030 EPtot = -4.9135
- BOND = 6.3630 ANGLE = 23.4707 DIHED = 28.1828
- 1-4 NB = 8.7056 1-4 EEL = 235.2016 VDWAALS = -4.7591
- EELEC = -302.0782 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.512204 0.056434 -1.054438
- | RE_POSITION Moving by -0.067466 0.168853 -0.511565
- | RE_POSITION Moving by -2.006136 -1.171613 0.481959
- | RE_POSITION Moving by -2.092624 -1.969354 -0.821905
- | RE_POSITION Moving by 0.641591 -1.234208 0.092187
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 276.97 PRESS = 0.0
- Etot = 25.8398 EKtot = 32.7479 EPtot = -6.9081
- BOND = 8.1680 ANGLE = 23.6858 DIHED = 26.8281
- 1-4 NB = 10.3449 1-4 EEL = 241.3971 VDWAALS = -7.7161
- EELEC = -309.6160 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.769350 -0.487718 -0.107147
- | RE_POSITION Moving by -2.952193 -0.731471 -1.071571
- | RE_POSITION Moving by -1.391507 -2.114021 -2.087530
- | RE_POSITION Moving by -0.652354 0.356037 1.667423
- | RE_POSITION Moving by -1.451442 -1.143364 1.559259
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 349.68 PRESS = 0.0
- Etot = 42.3201 EKtot = 41.3452 EPtot = 0.9749
- BOND = 10.6271 ANGLE = 25.2102 DIHED = 29.3398
- 1-4 NB = 8.3767 1-4 EEL = 235.1832 VDWAALS = -4.3655
- EELEC = -303.3966 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.747866 -0.397349 1.386645
- | RE_POSITION Moving by -0.615962 1.071265 -0.513668
- | RE_POSITION Moving by -1.256911 2.381017 -1.945206
- | RE_POSITION Moving by -0.483014 1.712997 1.115334
- | RE_POSITION Moving by 0.772676 -1.339487 0.319113
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 252.43 PRESS = 0.0
- Etot = 22.5969 EKtot = 29.8466 EPtot = -7.2496
- BOND = 6.0986 ANGLE = 24.1797 DIHED = 24.5975
- 1-4 NB = 14.2874 1-4 EEL = 241.8302 VDWAALS = -7.9708
- EELEC = -310.2723 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.123029 -0.613891 -0.504088
- | RE_POSITION Moving by -0.278485 0.984610 -0.737638
- | RE_POSITION Moving by 1.420789 -2.319496 -0.916450
- | RE_POSITION Moving by 0.892060 -0.916763 1.195374
- | RE_POSITION Moving by 1.945144 1.208438 -0.369690
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 291.78 PRESS = 0.0
- Etot = 31.6888 EKtot = 34.4995 EPtot = -2.8107
- BOND = 8.6277 ANGLE = 22.0399 DIHED = 30.6681
- 1-4 NB = 8.6544 1-4 EEL = 239.8096 VDWAALS = -8.2565
- EELEC = -304.3540 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.109388 0.926408 -1.396536
- | RE_POSITION Moving by 0.836717 -0.569211 -0.856747
- | RE_POSITION Moving by 2.403931 0.157120 -2.145987
- | RE_POSITION Moving by 3.402800 1.934141 -1.917471
- | RE_POSITION Moving by -0.865555 1.738229 -1.194688
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 269.85 PRESS = 0.0
- Etot = 22.7775 EKtot = 31.9069 EPtot = -9.1294
- BOND = 9.7288 ANGLE = 15.0703 DIHED = 28.9416
- 1-4 NB = 9.3379 1-4 EEL = 236.6111 VDWAALS = -9.0630
- EELEC = -299.7561 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.847592 0.245903 -0.158680
- | RE_POSITION Moving by 1.711064 1.364967 2.845320
- | RE_POSITION Moving by 0.659314 -0.955872 -1.394169
- | RE_POSITION Moving by 1.186072 -0.149323 -0.560856
- | RE_POSITION Moving by 0.098091 -0.355836 -0.279778
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 228.90 PRESS = 0.0
- Etot = 19.1819 EKtot = 27.0644 EPtot = -7.8825
- BOND = 6.0186 ANGLE = 24.3684 DIHED = 27.2034
- 1-4 NB = 10.5897 1-4 EEL = 238.0248 VDWAALS = -8.6198
- EELEC = -305.4676 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.388119 1.151319 2.750483
- | RE_POSITION Moving by -2.426822 -0.037364 0.905319
- | RE_POSITION Moving by 0.492604 -1.768962 -0.989382
- | RE_POSITION Moving by 0.732863 -1.341426 0.644965
- | RE_POSITION Moving by -0.290077 -0.357225 -0.896657
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 287.88 PRESS = 0.0
- Etot = 21.9452 EKtot = 34.0380 EPtot = -12.0929
- BOND = 8.2614 ANGLE = 19.4514 DIHED = 29.2719
- 1-4 NB = 11.3894 1-4 EEL = 238.6095 VDWAALS = -5.6707
- EELEC = -313.4058 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.256369 -0.113923 -0.086318
- | RE_POSITION Moving by -2.019501 -0.779231 -1.548862
- | RE_POSITION Moving by -1.054320 -1.404542 -2.041985
- | RE_POSITION Moving by -2.508046 -0.997271 -0.265748
- | RE_POSITION Moving by 2.417447 -1.449082 2.519460
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 320.50 PRESS = 0.0
- Etot = 40.5041 EKtot = 37.8947 EPtot = 2.6094
- BOND = 12.4987 ANGLE = 24.7440 DIHED = 29.2916
- 1-4 NB = 11.8153 1-4 EEL = 242.8739 VDWAALS = 0.6663
- EELEC = -319.2804 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.569773 -1.736804 0.685712
- | RE_POSITION Moving by 1.607644 -1.129733 0.810624
- | RE_POSITION Moving by -0.533338 -0.099327 0.947744
- | RE_POSITION Moving by -1.572305 0.686404 -0.862660
- | RE_POSITION Moving by -1.420143 -0.690797 2.562398
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 295.14 PRESS = 0.0
- Etot = 28.0463 EKtot = 34.8971 EPtot = -6.8508
- BOND = 6.0921 ANGLE = 20.1958 DIHED = 29.3669
- 1-4 NB = 11.0285 1-4 EEL = 234.5644 VDWAALS = -6.3399
- EELEC = -301.7585 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.330108 1.923182 -1.290919
- | RE_POSITION Moving by 0.604570 1.504595 -1.829219
- | RE_POSITION Moving by -0.167278 0.947615 1.819764
- | RE_POSITION Moving by -0.640524 1.420253 -1.700564
- | RE_POSITION Moving by 1.047223 0.169701 -4.046936
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 315.92 PRESS = 0.0
- Etot = 39.1605 EKtot = 37.3537 EPtot = 1.8068
- BOND = 8.5962 ANGLE = 30.6638 DIHED = 25.7870
- 1-4 NB = 7.9528 1-4 EEL = 235.8763 VDWAALS = -7.4948
- EELEC = -299.5745 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.658803 2.134137 -2.278763
- | RE_POSITION Moving by -0.835823 0.336942 -0.722121
- | RE_POSITION Moving by 1.379447 1.547855 1.441576
- | RE_POSITION Moving by -0.199097 2.065921 -0.952605
- | RE_POSITION Moving by -0.182768 1.274529 -0.616140
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 284.28 PRESS = 0.0
- Etot = 27.6490 EKtot = 33.6124 EPtot = -5.9633
- BOND = 11.2438 ANGLE = 18.5178 DIHED = 26.5020
- 1-4 NB = 10.1546 1-4 EEL = 234.5833 VDWAALS = -3.9344
- EELEC = -303.0304 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.027667 0.804200 -0.046188
- | RE_POSITION Moving by 0.102506 1.469784 -0.276907
- | RE_POSITION Moving by 0.758227 -1.484693 0.038955
- | RE_POSITION Moving by -0.592682 -0.989398 1.159246
- | RE_POSITION Moving by -2.022315 0.515327 -2.004875
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 273.80 PRESS = 0.0
- Etot = 24.6424 EKtot = 32.3734 EPtot = -7.7310
- BOND = 7.5178 ANGLE = 17.5859 DIHED = 32.6581
- 1-4 NB = 7.7407 1-4 EEL = 229.9177 VDWAALS = -8.9647
- EELEC = -294.1864 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.076960 1.247410 0.470677
- | RE_POSITION Moving by 0.344978 1.682136 -0.173856
- | RE_POSITION Moving by 1.096235 1.651160 -3.027283
- | RE_POSITION Moving by 2.664178 -0.282888 -4.254579
- | RE_POSITION Moving by -0.233702 -1.950025 -1.639077
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 360.54 PRESS = 0.0
- Etot = 42.5670 EKtot = 42.6291 EPtot = -0.0621
- BOND = 8.4106 ANGLE = 24.4957 DIHED = 30.2377
- 1-4 NB = 11.1451 1-4 EEL = 237.5066 VDWAALS = -5.8148
- EELEC = -306.0430 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.467610 -0.016640 0.523782
- | RE_POSITION Moving by -0.675026 0.868861 -0.803725
- | RE_POSITION Moving by 0.126421 -1.508145 0.467138
- | RE_POSITION Moving by -1.990322 -0.926610 -1.105186
- | RE_POSITION Moving by -0.111660 -0.622406 1.106141
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 262.44 PRESS = 0.0
- Etot = 21.3832 EKtot = 31.0303 EPtot = -9.6471
- BOND = 6.5316 ANGLE = 21.5545 DIHED = 24.0229
- 1-4 NB = 14.9206 1-4 EEL = 241.7513 VDWAALS = -7.8683
- EELEC = -310.5596 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.982393 -2.722225 -1.243774
- | RE_POSITION Moving by 0.870117 0.584262 -3.019514
- | RE_POSITION Moving by -1.309237 -0.150372 -0.674710
- | RE_POSITION Moving by 1.577518 2.008964 -0.607713
- | RE_POSITION Moving by -0.976903 0.047344 1.167044
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 364.46 PRESS = 0.0
- Etot = 32.2249 EKtot = 43.0934 EPtot = -10.8685
- BOND = 6.2001 ANGLE = 20.2851 DIHED = 23.7612
- 1-4 NB = 10.1026 1-4 EEL = 235.4960 VDWAALS = -6.0869
- EELEC = -300.6266 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.881585 -1.559209 0.664805
- | RE_POSITION Moving by -0.723365 -2.157767 2.008461
- | RE_POSITION Moving by -1.933355 -0.559852 1.436423
- | RE_POSITION Moving by 1.864474 -0.441947 3.004381
- | RE_POSITION Moving by -0.001151 -0.480785 2.067862
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 392.18 PRESS = 0.0
- Etot = 46.6094 EKtot = 46.3711 EPtot = 0.2383
- BOND = 8.7621 ANGLE = 18.1594 DIHED = 34.9484
- 1-4 NB = 9.3363 1-4 EEL = 237.3680 VDWAALS = -8.5287
- EELEC = -299.8070 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.829110 -0.560843 1.212963
- | RE_POSITION Moving by 0.737818 1.148159 1.730904
- | RE_POSITION Moving by -1.501956 1.130416 3.661745
- | RE_POSITION Moving by 0.673448 -0.086774 0.988222
- | RE_POSITION Moving by 0.376355 -0.997935 1.476746
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 210.00 PRESS = 0.0
- Etot = 27.4986 EKtot = 24.8298 EPtot = 2.6688
- BOND = 15.2095 ANGLE = 26.1857 DIHED = 29.7002
- 1-4 NB = 10.2906 1-4 EEL = 241.6139 VDWAALS = -6.3404
- EELEC = -313.9907 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.482823 -2.522566 1.445714
- | RE_POSITION Moving by 1.329787 -3.229617 1.041497
- | RE_POSITION Moving by -0.228461 2.038232 0.277623
- | RE_POSITION Moving by -0.425485 0.031236 2.246623
- | RE_POSITION Moving by 0.724283 1.574315 0.628414
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 247.15 PRESS = 0.0
- Etot = 28.2205 EKtot = 29.2230 EPtot = -1.0025
- BOND = 10.9310 ANGLE = 22.3480 DIHED = 30.7370
- 1-4 NB = 9.8394 1-4 EEL = 237.7597 VDWAALS = -4.3916
- EELEC = -308.2260 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.042997 -0.466086 1.923339
- | RE_POSITION Moving by -1.988855 -3.945857 1.527894
- | RE_POSITION Moving by -1.869459 -3.073212 1.267241
- | RE_POSITION Moving by -1.026423 -1.120115 1.602524
- | RE_POSITION Moving by 0.358845 -1.350998 -0.434382
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 376.37 PRESS = 0.0
- Etot = 43.0489 EKtot = 44.5010 EPtot = -1.4521
- BOND = 12.7015 ANGLE = 23.1350 DIHED = 31.2801
- 1-4 NB = 8.7542 1-4 EEL = 235.6708 VDWAALS = -7.1833
- EELEC = -305.8103 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.030941 -0.135527 -1.190195
- | RE_POSITION Moving by -1.968646 -1.521220 -1.181616
- | RE_POSITION Moving by -1.596648 -0.008162 -0.337518
- | RE_POSITION Moving by 0.584255 -1.300207 -0.669243
- | RE_POSITION Moving by 1.285963 -3.427146 0.171378
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 259.81 PRESS = 0.0
- Etot = 17.9218 EKtot = 30.7190 EPtot = -12.7972
- BOND = 6.9354 ANGLE = 15.8373 DIHED = 28.8390
- 1-4 NB = 10.3267 1-4 EEL = 238.2833 VDWAALS = -8.8091
- EELEC = -304.2098 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.630795 -0.310896 0.678338
- | RE_POSITION Moving by -1.020965 -1.099701 -0.482413
- | RE_POSITION Moving by -3.978411 1.128452 -1.245115
- | RE_POSITION Moving by -1.292425 -0.067710 -0.898056
- | RE_POSITION Moving by -1.924299 -2.842149 -1.064219
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 264.53 PRESS = 0.0
- Etot = 22.4095 EKtot = 31.2776 EPtot = -8.8681
- BOND = 5.2100 ANGLE = 19.0388 DIHED = 28.0534
- 1-4 NB = 10.2839 1-4 EEL = 241.4718 VDWAALS = -9.1869
- EELEC = -303.7390 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.750816 -1.018146 -0.518369
- | RE_POSITION Moving by 0.775734 -1.096573 1.642670
- | RE_POSITION Moving by 1.488073 1.747154 0.008932
- | RE_POSITION Moving by 0.676690 0.425480 -1.395663
- | RE_POSITION Moving by -0.702673 -0.130698 1.456288
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 310.81 PRESS = 0.0
- Etot = 26.2457 EKtot = 36.7496 EPtot = -10.5038
- BOND = 10.8634 ANGLE = 19.2715 DIHED = 27.6587
- 1-4 NB = 9.5306 1-4 EEL = 237.6320 VDWAALS = -7.0375
- EELEC = -308.4225 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.146878 -2.971559 2.064417
- | RE_POSITION Moving by 0.615559 -1.823898 1.580519
- | RE_POSITION Moving by -0.324008 0.110676 -0.894919
- | RE_POSITION Moving by -0.743074 -0.502063 -0.940665
- | RE_POSITION Moving by -2.124138 1.535269 0.001526
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 267.08 PRESS = 0.0
- Etot = 32.4198 EKtot = 31.5790 EPtot = 0.8408
- BOND = 8.5275 ANGLE = 26.6920 DIHED = 24.1526
- 1-4 NB = 11.4897 1-4 EEL = 240.9201 VDWAALS = -7.0832
- EELEC = -303.8579 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.228473 -2.518903 -1.902247
- | RE_POSITION Moving by 3.521943 0.756592 0.046123
- | RE_POSITION Moving by 0.558690 0.433666 1.438780
- | RE_POSITION Moving by 0.937993 2.969066 0.755085
- | RE_POSITION Moving by -0.931094 1.887126 -1.151025
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 271.88 PRESS = 0.0
- Etot = 22.9393 EKtot = 32.1466 EPtot = -9.2072
- BOND = 8.7805 ANGLE = 21.2091 DIHED = 27.6763
- 1-4 NB = 11.9664 1-4 EEL = 239.7824 VDWAALS = -6.7602
- EELEC = -311.8617 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.401517 1.530924 0.432418
- | RE_POSITION Moving by 0.477860 0.431585 -1.272200
- | RE_POSITION Moving by 0.027584 1.470227 -1.757172
- | RE_POSITION Moving by -0.897064 0.096193 -1.796163
- | RE_POSITION Moving by 0.235572 -0.045123 -0.839914
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 325.18 PRESS = 0.0
- Etot = 33.9587 EKtot = 38.4485 EPtot = -4.4898
- BOND = 10.7840 ANGLE = 19.1481 DIHED = 25.1086
- 1-4 NB = 10.6533 1-4 EEL = 234.4789 VDWAALS = -9.5280
- EELEC = -295.1347 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.121711 -0.790974 0.897921
- | RE_POSITION Moving by 0.624607 -1.833316 0.352442
- | RE_POSITION Moving by 0.339035 -0.617327 1.112120
- | RE_POSITION Moving by 0.361560 -0.927458 0.539234
- | RE_POSITION Moving by -0.248554 0.212425 0.814122
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 235.16 PRESS = 0.0
- Etot = 28.0908 EKtot = 27.8049 EPtot = 0.2860
- BOND = 12.0549 ANGLE = 24.0309 DIHED = 24.8342
- 1-4 NB = 13.8448 1-4 EEL = 243.5967 VDWAALS = -5.5093
- EELEC = -312.5663 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.034793 2.173923 -0.462139
- | RE_POSITION Moving by -2.372392 1.618195 -0.203182
- | RE_POSITION Moving by 0.695563 -0.903172 -0.382400
- | RE_POSITION Moving by 2.653019 0.855705 -0.739388
- | RE_POSITION Moving by 0.102341 2.333625 -1.324915
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 302.16 PRESS = 0.0
- Etot = 27.1077 EKtot = 35.7269 EPtot = -8.6192
- BOND = 9.7056 ANGLE = 21.2887 DIHED = 25.6940
- 1-4 NB = 7.5778 1-4 EEL = 234.7135 VDWAALS = -8.2291
- EELEC = -299.3696 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.247298 0.541808 -1.169219
- | RE_POSITION Moving by 0.823340 0.927493 -1.233796
- | RE_POSITION Moving by 0.790015 -0.549659 -0.636309
- | RE_POSITION Moving by -1.165730 0.229784 1.763434
- | RE_POSITION Moving by -1.024071 -1.513745 2.012062
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 317.89 PRESS = 0.0
- Etot = 36.8005 EKtot = 37.5867 EPtot = -0.7861
- BOND = 9.9746 ANGLE = 23.6413 DIHED = 28.5033
- 1-4 NB = 10.5841 1-4 EEL = 232.5817 VDWAALS = -8.0915
- EELEC = -297.9797 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.458238 0.256824 0.313506
- | RE_POSITION Moving by -0.146959 0.611967 -2.247042
- | RE_POSITION Moving by -1.011080 -3.622247 1.907572
- | RE_POSITION Moving by -1.137338 -1.877069 1.035524
- | RE_POSITION Moving by -0.196388 0.336345 -0.659503
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 313.38 PRESS = 0.0
- Etot = 28.4228 EKtot = 37.0534 EPtot = -8.6307
- BOND = 9.3822 ANGLE = 17.4261 DIHED = 29.0880
- 1-4 NB = 8.0751 1-4 EEL = 236.6051 VDWAALS = -7.8450
- EELEC = -301.3621 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.674385 -0.109451 0.950520
- | RE_POSITION Moving by -1.172723 0.687776 0.293785
- | RE_POSITION Moving by -1.857996 0.071153 -0.744016
- | RE_POSITION Moving by -1.934135 -1.059973 -0.885834
- | RE_POSITION Moving by 0.566084 -0.786132 0.380458
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 301.07 PRESS = 0.0
- Etot = 32.2167 EKtot = 35.5981 EPtot = -3.3815
- BOND = 10.9640 ANGLE = 23.1547 DIHED = 29.5586
- 1-4 NB = 8.3106 1-4 EEL = 231.8748 VDWAALS = -9.0736
- EELEC = -298.1707 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.845681 -0.897925 1.246220
- | RE_POSITION Moving by 1.694639 -0.629886 1.876727
- | RE_POSITION Moving by -1.632226 -0.159376 0.688825
- | RE_POSITION Moving by -3.035756 1.391835 1.242088
- | RE_POSITION Moving by -2.826325 0.915072 0.637810
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 245.94 PRESS = 0.0
- Etot = 23.8554 EKtot = 29.0794 EPtot = -5.2240
- BOND = 7.7810 ANGLE = 25.7258 DIHED = 26.3418
- 1-4 NB = 10.1504 1-4 EEL = 243.5640 VDWAALS = -7.1374
- EELEC = -311.6496 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.800408 -0.447420 0.050140
- | RE_POSITION Moving by -0.014673 1.428009 1.852230
- | RE_POSITION Moving by -0.472816 -0.243273 1.446747
- | RE_POSITION Moving by 0.529336 -0.675847 1.921523
- | RE_POSITION Moving by 1.550550 -1.310926 0.000480
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 327.40 PRESS = 0.0
- Etot = 34.7157 EKtot = 38.7107 EPtot = -3.9949
- BOND = 10.9111 ANGLE = 12.2081 DIHED = 30.7903
- 1-4 NB = 9.2808 1-4 EEL = 230.9727 VDWAALS = -8.7242
- EELEC = -289.4338 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.693765 1.588890 -1.841439
- | RE_POSITION Moving by 0.119075 3.191626 -0.794731
- | RE_POSITION Moving by -0.613611 0.626878 0.624773
- | RE_POSITION Moving by 0.861674 -1.820012 2.269439
- | RE_POSITION Moving by 0.606948 0.311027 0.089526
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 255.44 PRESS = 0.0
- Etot = 22.4476 EKtot = 30.2032 EPtot = -7.7556
- BOND = 5.0732 ANGLE = 21.9717 DIHED = 29.3800
- 1-4 NB = 9.7147 1-4 EEL = 242.2715 VDWAALS = -4.6678
- EELEC = -311.4989 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.563109 3.081898 -1.775821
- | RE_POSITION Moving by -0.617940 0.243037 -0.157842
- | RE_POSITION Moving by 2.346371 0.436193 3.013699
- | RE_POSITION Moving by 2.908211 0.825598 0.979799
- | RE_POSITION Moving by 0.184507 -1.131547 0.866733
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 282.61 PRESS = 0.0
- Etot = 27.7421 EKtot = 33.4150 EPtot = -5.6729
- BOND = 7.9941 ANGLE = 19.9835 DIHED = 30.8463
- 1-4 NB = 9.8925 1-4 EEL = 235.4480 VDWAALS = -4.8378
- EELEC = -304.9995 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.170684 1.793918 1.580571
- | RE_POSITION Moving by -0.940174 0.785793 -0.551641
- | RE_POSITION Moving by 1.124801 0.222505 -0.453486
- | RE_POSITION Moving by 2.639896 0.314790 -0.803606
- | RE_POSITION Moving by 1.058524 2.064661 -0.646217
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 308.46 PRESS = 0.0
- Etot = 35.9787 EKtot = 36.4714 EPtot = -0.4928
- BOND = 12.6139 ANGLE = 22.6804 DIHED = 31.5809
- 1-4 NB = 7.7720 1-4 EEL = 233.9668 VDWAALS = -9.6072
- EELEC = -299.4994 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.171897 0.896917 -1.208884
- | RE_POSITION Moving by 1.662740 0.280424 1.693661
- | RE_POSITION Moving by 2.170899 -2.001854 1.645914
- | RE_POSITION Moving by 2.053183 -0.411892 -1.290742
- | RE_POSITION Moving by 1.937809 2.009577 -1.180567
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 248.10 PRESS = 0.0
- Etot = 25.6666 EKtot = 29.3345 EPtot = -3.6679
- BOND = 5.0936 ANGLE = 24.0101 DIHED = 29.4483
- 1-4 NB = 8.4601 1-4 EEL = 230.3993 VDWAALS = -7.5627
- EELEC = -293.5167 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.046910 1.990535 -0.859550
- | RE_POSITION Moving by 0.639051 0.279987 -1.568694
- | RE_POSITION Moving by -1.046116 -2.295660 -1.106583
- | RE_POSITION Moving by -0.554311 -0.473447 0.511637
- | RE_POSITION Moving by 1.753780 -0.128686 1.395284
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 290.06 PRESS = 0.0
- Etot = 30.1684 EKtot = 34.2966 EPtot = -4.1281
- BOND = 7.3373 ANGLE = 21.1737 DIHED = 25.6369
- 1-4 NB = 9.8797 1-4 EEL = 237.8745 VDWAALS = -7.1172
- EELEC = -298.9131 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.034520 2.531543 3.920524
- | RE_POSITION Moving by 0.580379 0.787043 0.882330
- | RE_POSITION Moving by -3.011293 -0.443231 1.688850
- | RE_POSITION Moving by -2.481800 -1.761781 0.492794
- | RE_POSITION Moving by 0.826239 -2.204648 1.969907
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 259.93 PRESS = 0.0
- Etot = 16.6461 EKtot = 30.7332 EPtot = -14.0872
- BOND = 6.9776 ANGLE = 17.6886 DIHED = 24.0226
- 1-4 NB = 8.5079 1-4 EEL = 237.6509 VDWAALS = -6.1001
- EELEC = -302.8347 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.285622 -0.303687 -0.345294
- | RE_POSITION Moving by -0.460026 1.724466 -2.610293
- | RE_POSITION Moving by -0.507977 1.609393 -1.687988
- | RE_POSITION Moving by 1.301096 -0.084037 -3.047131
- | RE_POSITION Moving by 0.912068 -0.396699 -1.898441
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 343.80 PRESS = 0.0
- Etot = 42.4853 EKtot = 40.6501 EPtot = 1.8352
- BOND = 13.4369 ANGLE = 21.8492 DIHED = 32.4273
- 1-4 NB = 8.6271 1-4 EEL = 235.5183 VDWAALS = -4.4585
- EELEC = -305.5653 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.900129 1.951911 0.069714
- | RE_POSITION Moving by -0.625092 -0.864671 -0.891083
- | RE_POSITION Moving by -1.628945 0.572876 -0.560616
- | RE_POSITION Moving by 0.355095 -0.174959 0.933730
- | RE_POSITION Moving by 1.393367 -0.451835 0.255388
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 278.07 PRESS = 0.0
- Etot = 32.9485 EKtot = 32.8781 EPtot = 0.0704
- BOND = 8.5431 ANGLE = 30.8569 DIHED = 28.8526
- 1-4 NB = 8.3224 1-4 EEL = 235.0160 VDWAALS = -7.0167
- EELEC = -304.5038 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.707321 0.140583 0.803949
- | RE_POSITION Moving by -0.422890 -1.934608 -0.445693
- | RE_POSITION Moving by 0.601568 0.262196 -0.098216
- | RE_POSITION Moving by -0.117631 0.353819 0.173818
- | RE_POSITION Moving by -1.995219 0.713719 2.202214
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 306.78 PRESS = 0.0
- Etot = 35.7591 EKtot = 36.2731 EPtot = -0.5140
- BOND = 21.6263 ANGLE = 17.0364 DIHED = 25.8332
- 1-4 NB = 7.7859 1-4 EEL = 232.7420 VDWAALS = -7.3629
- EELEC = -298.1749 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.386242 1.440369 0.089259
- | RE_POSITION Moving by -2.596655 1.104982 0.556918
- | RE_POSITION Moving by -0.760760 0.583564 0.069671
- | RE_POSITION Moving by 0.404994 0.772613 0.533355
- | RE_POSITION Moving by -0.786141 -0.490518 -1.133602
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 243.02 PRESS = 0.0
- Etot = 15.4635 EKtot = 28.7346 EPtot = -13.2711
- BOND = 7.1123 ANGLE = 16.2808 DIHED = 24.8047
- 1-4 NB = 11.4567 1-4 EEL = 236.7510 VDWAALS = -8.5719
- EELEC = -301.1049 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.369396 -1.988171 -0.604436
- | RE_POSITION Moving by -1.382864 -0.384026 0.444436
- | RE_POSITION Moving by 0.158645 0.254828 0.629085
- | RE_POSITION Moving by 0.672111 1.296940 -0.130747
- | RE_POSITION Moving by -0.551614 -0.649758 1.702237
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 330.39 PRESS = 0.0
- Etot = 31.1631 EKtot = 39.0651 EPtot = -7.9019
- BOND = 8.9016 ANGLE = 20.9992 DIHED = 25.8562
- 1-4 NB = 9.9187 1-4 EEL = 239.0167 VDWAALS = -1.9577
- EELEC = -310.6367 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.477367 -0.656758 0.691184
- | RE_POSITION Moving by 1.544821 -0.563352 -0.828342
- | RE_POSITION Moving by 0.600872 -0.363669 1.067387
- | RE_POSITION Moving by -2.453500 -1.746804 -0.444370
- | RE_POSITION Moving by -1.545560 0.325759 -1.128056
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 314.85 PRESS = 0.0
- Etot = 34.5257 EKtot = 37.2273 EPtot = -2.7016
- BOND = 13.0228 ANGLE = 21.5132 DIHED = 22.7837
- 1-4 NB = 10.3506 1-4 EEL = 236.6989 VDWAALS = -6.2956
- EELEC = -300.7752 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.670199 0.960347 0.793160
- | RE_POSITION Moving by 1.567497 1.119294 0.483088
- | RE_POSITION Moving by 1.670991 -0.771282 -2.176646
- | RE_POSITION Moving by 0.634098 -1.351350 -0.613141
- | RE_POSITION Moving by 1.392785 -0.674571 -2.252047
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 353.76 PRESS = 0.0
- Etot = 35.9087 EKtot = 41.8280 EPtot = -5.9193
- BOND = 8.9157 ANGLE = 20.9294 DIHED = 25.8608
- 1-4 NB = 10.8648 1-4 EEL = 239.3698 VDWAALS = -8.6048
- EELEC = -303.2550 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.370482 1.534746 -0.907866
- | RE_POSITION Moving by 1.719657 0.008091 0.809214
- | RE_POSITION Moving by 1.441773 1.569879 0.390261
- | RE_POSITION Moving by -2.500397 0.829233 -1.414248
- | RE_POSITION Moving by -1.029974 2.186413 -3.043263
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 283.58 PRESS = 0.0
- Etot = 34.5564 EKtot = 33.5295 EPtot = 1.0270
- BOND = 6.0788 ANGLE = 28.2993 DIHED = 31.3237
- 1-4 NB = 10.3630 1-4 EEL = 242.6597 VDWAALS = -7.4476
- EELEC = -310.2499 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.004784 0.549239 -4.421380
- | RE_POSITION Moving by -0.563222 0.756040 1.916887
- | RE_POSITION Moving by -1.388185 -1.582911 1.726532
- | RE_POSITION Moving by -0.527599 0.690773 1.125076
- | RE_POSITION Moving by 1.773159 3.557378 1.106234
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 276.43 PRESS = 0.0
- Etot = 30.2042 EKtot = 32.6847 EPtot = -2.4805
- BOND = 7.4778 ANGLE = 25.7922 DIHED = 32.9211
- 1-4 NB = 10.4524 1-4 EEL = 241.5597 VDWAALS = -8.1114
- EELEC = -312.5723 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.916704 -1.422598 1.501360
- | RE_POSITION Moving by 0.859298 -1.349503 0.633321
- | RE_POSITION Moving by 0.485246 -1.228298 0.233052
- | RE_POSITION Moving by -0.060673 -0.510562 3.092010
- | RE_POSITION Moving by 1.450029 -2.802836 -0.616531
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 370.10 PRESS = 0.0
- Etot = 39.7497 EKtot = 43.7593 EPtot = -4.0096
- BOND = 4.7644 ANGLE = 28.2222 DIHED = 27.2830
- 1-4 NB = 13.2317 1-4 EEL = 243.1765 VDWAALS = -7.6292
- EELEC = -313.0582 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.438706 -0.952226 3.058742
- | RE_POSITION Moving by -2.111369 0.874340 2.262721
- | RE_POSITION Moving by -2.600689 1.731832 1.423627
- | RE_POSITION Moving by -0.037698 2.432277 -0.456060
- | RE_POSITION Moving by -0.185047 0.567676 -0.067501
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 240.19 PRESS = 0.0
- Etot = 28.4338 EKtot = 28.3995 EPtot = 0.0343
- BOND = 13.4430 ANGLE = 28.6437 DIHED = 26.2033
- 1-4 NB = 8.7259 1-4 EEL = 236.7187 VDWAALS = -3.7727
- EELEC = -309.9277 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.443469 1.469774 -0.756822
- | RE_POSITION Moving by -0.871654 0.860371 -1.465786
- | RE_POSITION Moving by 2.058731 -0.482656 2.079584
- | RE_POSITION Moving by -0.239597 -1.885205 0.722285
- | RE_POSITION Moving by -2.787199 -0.995300 -0.670418
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 312.36 PRESS = 0.0
- Etot = 31.5798 EKtot = 36.9322 EPtot = -5.3524
- BOND = 9.7910 ANGLE = 17.7376 DIHED = 28.3262
- 1-4 NB = 10.6044 1-4 EEL = 239.4266 VDWAALS = -7.5654
- EELEC = -303.6729 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.830717 -0.702591 -1.756567
- | RE_POSITION Moving by 1.124594 0.700842 2.774128
- | RE_POSITION Moving by 0.239962 0.055382 0.368449
- | RE_POSITION Moving by -1.818251 2.726069 0.606873
- | RE_POSITION Moving by -0.221806 -0.976122 -1.804273
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 257.72 PRESS = 0.0
- Etot = 30.4479 EKtot = 30.4725 EPtot = -0.0246
- BOND = 9.0121 ANGLE = 24.3494 DIHED = 28.9007
- 1-4 NB = 10.6986 1-4 EEL = 232.0009 VDWAALS = -8.8618
- EELEC = -296.1245 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.032095 -2.278595 1.052452
- | RE_POSITION Moving by -1.174610 -2.542560 -1.795343
- | RE_POSITION Moving by -0.713678 -0.420814 0.045201
- | RE_POSITION Moving by -1.047823 1.599867 3.307051
- | RE_POSITION Moving by 1.295773 1.148396 0.867488
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 302.68 PRESS = 0.0
- Etot = 31.4250 EKtot = 35.7885 EPtot = -4.3634
- BOND = 4.1104 ANGLE = 22.7892 DIHED = 35.2596
- 1-4 NB = 9.0064 1-4 EEL = 238.5907 VDWAALS = -4.6273
- EELEC = -309.4924 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.364425 0.076022 -1.960377
- | RE_POSITION Moving by -0.739732 0.166538 0.473676
- | RE_POSITION Moving by -0.093124 -0.699278 0.380559
- | RE_POSITION Moving by -0.523112 -1.056274 -0.364759
- | RE_POSITION Moving by -0.239533 0.446216 -0.683218
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 313.04 PRESS = 0.0
- Etot = 30.2300 EKtot = 37.0135 EPtot = -6.7835
- BOND = 7.9792 ANGLE = 17.6793 DIHED = 27.5444
- 1-4 NB = 11.6278 1-4 EEL = 241.6213 VDWAALS = -8.3102
- EELEC = -304.9254 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.590699 0.099110 -0.038500
- | RE_POSITION Moving by -0.322862 -0.739239 1.969608
- | RE_POSITION Moving by 2.370993 0.538324 1.434156
- | RE_POSITION Moving by 0.737727 -2.147455 -4.000355
- | RE_POSITION Moving by -2.319353 -0.356496 -1.246270
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 349.90 PRESS = 0.0
- Etot = 40.9046 EKtot = 41.3709 EPtot = -0.4663
- BOND = 9.4932 ANGLE = 23.2426 DIHED = 31.9638
- 1-4 NB = 11.3880 1-4 EEL = 236.7438 VDWAALS = -6.4619
- EELEC = -306.8358 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.008350 -0.802454 -0.875013
- | RE_POSITION Moving by 1.697018 -0.783977 -0.284627
- | RE_POSITION Moving by 0.062032 -0.961419 -2.472776
- | RE_POSITION Moving by -1.977328 -2.823121 2.185943
- | RE_POSITION Moving by -1.252136 0.276379 0.575501
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 291.40 PRESS = 0.0
- Etot = 37.5399 EKtot = 34.4544 EPtot = 3.0855
- BOND = 12.5672 ANGLE = 23.1636 DIHED = 30.9454
- 1-4 NB = 8.0514 1-4 EEL = 234.7335 VDWAALS = -4.7737
- EELEC = -301.6020 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.160564 0.124093 1.525107
- | RE_POSITION Moving by -1.330437 1.878150 0.776963
- | RE_POSITION Moving by 0.290369 1.001601 0.850666
- | RE_POSITION Moving by 2.415690 3.453123 -2.177646
- | RE_POSITION Moving by -0.233588 1.364692 2.037546
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 294.64 PRESS = 0.0
- Etot = 32.7105 EKtot = 34.8380 EPtot = -2.1275
- BOND = 12.9083 ANGLE = 21.3312 DIHED = 31.0606
- 1-4 NB = 8.2634 1-4 EEL = 233.8742 VDWAALS = -8.5653
- EELEC = -300.9999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.440400 -1.743960 1.669018
- | RE_POSITION Moving by -2.710511 -0.189480 1.564471
- | RE_POSITION Moving by -0.474203 -0.334259 2.185237
- | RE_POSITION Moving by -0.814252 -0.135672 0.713351
- | RE_POSITION Moving by -2.282596 1.156999 1.466350
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 307.75 PRESS = 0.0
- Etot = 29.9680 EKtot = 36.3874 EPtot = -6.4194
- BOND = 9.5895 ANGLE = 20.4915 DIHED = 33.1731
- 1-4 NB = 10.2372 1-4 EEL = 242.5296 VDWAALS = -5.7287
- EELEC = -316.7117 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.623367 2.292078 0.514405
- | RE_POSITION Moving by 1.660233 2.530418 -1.403396
- | RE_POSITION Moving by 0.268756 2.177719 -1.477475
- | RE_POSITION Moving by -0.219655 -0.821480 0.562436
- | RE_POSITION Moving by -3.063487 -0.494690 0.411047
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 302.01 PRESS = 0.0
- Etot = 34.3969 EKtot = 35.7094 EPtot = -1.3125
- BOND = 9.2490 ANGLE = 19.8139 DIHED = 30.4868
- 1-4 NB = 9.7641 1-4 EEL = 238.0184 VDWAALS = -0.4176
- EELEC = -308.2271 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) = 302.87 PRESS = 0.0
- Etot = 31.2174 EKtot = 35.8103 EPtot = -4.5930
- BOND = 9.0237 ANGLE = 21.4518 DIHED = 28.8216
- 1-4 NB = 10.1385 1-4 EEL = 238.2300 VDWAALS = -6.9685
- EELEC = -305.2899 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) = 39.19 PRESS = 0.0
- Etot = 6.6373 EKtot = 4.6333 EPtot = 4.7986
- BOND = 2.4741 ANGLE = 3.6078 DIHED = 2.7146
- 1-4 NB = 1.4810 1-4 EEL = 3.3882 VDWAALS = 1.7297
- EELEC = 5.3660 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.66% of List )
- | Other 0.10 (99.34% of List )
- | List time 0.10 ( 0.11% of Nonbo)
- | Short_ene time 83.20 (98.65% of Direc)
- | Other 1.14 ( 1.35% of Direc)
- | Direct Ewald time 84.34 (94.26% of Ewald)
- | Force Adjust 0.15 ( 0.17% of Ewald)
- | Virial junk 0.13 ( 0.14% of Ewald)
- | Start synchronizatio 0.08 ( 0.09% of Ewald)
- | Other 4.78 ( 5.34% of Ewald)
- | Ewald time 89.48 (99.53% of Nonbo)
- | IPS excludes 0.05 ( 0.06% of Nonbo)
- | Other 0.27 ( 0.30% of Nonbo)
- | Nonbond force 89.90 (63.52% of Force)
- | Bond/Angle/Dihedral 51.15 (36.14% of Force)
- | Other 0.47 ( 0.34% of Force)
- | Force time 141.53 (81.85% of Runmd)
- | Shake time 2.42 ( 1.40% of Runmd)
- | Verlet update time 28.58 (16.53% of Runmd)
- | Other 0.39 ( 0.22% of Runmd)
- | Runmd Time 172.92 (100.0% of Total)
- | Total time 172.93 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 190
- | Highest istack allocated: 38
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 172.92 Per Step(ms) = 0.17
- | ns/day = 999.29 seconds/ns = 86.46
- | -----------------------------------------------------
- | Job began at 06:57:21.050 on 09/22/2020
- | Setup done at 06:57:21.058 on 09/22/2020
- | Run done at 07:00:13.981 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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