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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 05:38:27
- | Executable path: sander
- | Working directory: /home/sebastian/all/18-R2
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACTRP-R2.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACTRP-R2.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACTRP-R2.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.906
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 05:38:24
- 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 = 26.9035 EKtot = 41.6852 EPtot = -14.7816
- BOND = 0.6016 ANGLE = 4.2628 DIHED = 13.2114
- 1-4 NB = 9.7132 1-4 EEL = 232.0861 VDWAALS = -6.3731
- EELEC = -268.2836 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.834238 -0.411965 -0.299264
- | RE_POSITION Moving by 0.874358 1.977892 0.698535
- | RE_POSITION Moving by -0.280575 1.691836 0.383745
- | RE_POSITION Moving by -0.867421 -0.995051 0.140418
- | RE_POSITION Moving by 0.082502 -2.703397 -2.001284
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 273.94 PRESS = 0.0
- Etot = 26.1649 EKtot = 32.3905 EPtot = -6.2257
- BOND = 9.7652 ANGLE = 23.1200 DIHED = 25.0423
- 1-4 NB = 10.5825 1-4 EEL = 238.7826 VDWAALS = -7.3719
- EELEC = -306.1463 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.542115 1.663088 1.410354
- | RE_POSITION Moving by -0.889062 0.460256 0.710546
- | RE_POSITION Moving by -2.224928 -1.539199 -2.323731
- | RE_POSITION Moving by -1.151201 -0.692906 -1.027104
- | RE_POSITION Moving by -0.959768 -0.191048 0.797530
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 272.94 PRESS = 0.0
- Etot = 24.0497 EKtot = 32.2716 EPtot = -8.2219
- BOND = 9.0427 ANGLE = 16.8353 DIHED = 27.9014
- 1-4 NB = 9.1194 1-4 EEL = 238.1443 VDWAALS = -4.3890
- EELEC = -304.8763 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.073559 1.056915 -1.480794
- | RE_POSITION Moving by 0.393570 2.269174 -0.342712
- | RE_POSITION Moving by -1.291419 3.225036 0.706841
- | RE_POSITION Moving by 0.489232 2.262066 0.220409
- | RE_POSITION Moving by -0.206554 1.067795 -1.136677
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 339.99 PRESS = 0.0
- Etot = 35.5309 EKtot = 40.1992 EPtot = -4.6682
- BOND = 9.1375 ANGLE = 23.8956 DIHED = 29.5555
- 1-4 NB = 10.4876 1-4 EEL = 239.8524 VDWAALS = -7.7620
- EELEC = -309.8348 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.076938 -1.921095 -0.784898
- | RE_POSITION Moving by 0.690424 0.339192 1.512943
- | RE_POSITION Moving by 1.396133 0.342830 -0.168802
- | RE_POSITION Moving by -0.479944 -1.043004 0.166600
- | RE_POSITION Moving by 0.851348 0.674964 0.243551
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 246.09 PRESS = 0.0
- Etot = 22.7954 EKtot = 29.0977 EPtot = -6.3023
- BOND = 6.3896 ANGLE = 19.9667 DIHED = 29.2887
- 1-4 NB = 11.2991 1-4 EEL = 235.1631 VDWAALS = -8.9573
- EELEC = -299.4522 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.096001 -0.417103 0.651941
- | RE_POSITION Moving by 1.214481 -1.380641 -0.175994
- | RE_POSITION Moving by -0.860142 0.448573 -0.916859
- | RE_POSITION Moving by 2.429915 0.664298 -2.228381
- | RE_POSITION Moving by 1.331999 -1.355550 1.489099
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 382.62 PRESS = 0.0
- Etot = 39.1398 EKtot = 45.2399 EPtot = -6.1002
- BOND = 9.9993 ANGLE = 24.8501 DIHED = 27.4241
- 1-4 NB = 7.3219 1-4 EEL = 238.9601 VDWAALS = -9.4548
- EELEC = -305.2009 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.493534 -0.799625 1.153311
- | RE_POSITION Moving by 0.386469 2.413799 0.831220
- | RE_POSITION Moving by 0.889418 0.486055 0.645653
- | RE_POSITION Moving by 1.645901 -1.059633 -1.222730
- | RE_POSITION Moving by -1.877484 -1.334906 -0.085496
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 291.45 PRESS = 0.0
- Etot = 16.9940 EKtot = 34.4610 EPtot = -17.4670
- BOND = 6.5766 ANGLE = 12.3002 DIHED = 25.3639
- 1-4 NB = 10.5364 1-4 EEL = 238.6731 VDWAALS = -6.5436
- EELEC = -304.3736 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.586966 -1.034993 0.860823
- | RE_POSITION Moving by 0.672553 2.396538 -0.599185
- | RE_POSITION Moving by 0.251466 0.540031 1.115659
- | RE_POSITION Moving by 2.755874 0.665002 -1.149478
- | RE_POSITION Moving by -0.922577 0.715535 2.807293
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 295.30 PRESS = 0.0
- Etot = 26.9295 EKtot = 34.9153 EPtot = -7.9857
- BOND = 9.0532 ANGLE = 22.1544 DIHED = 31.1958
- 1-4 NB = 10.5085 1-4 EEL = 239.6864 VDWAALS = -6.4397
- EELEC = -314.1444 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.110440 0.146251 1.016692
- | RE_POSITION Moving by -0.008392 0.224814 -0.136915
- | RE_POSITION Moving by -0.194633 -1.020764 -2.457938
- | RE_POSITION Moving by 0.980076 1.121630 1.666771
- | RE_POSITION Moving by 2.418201 2.326348 1.283485
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 353.23 PRESS = 0.0
- Etot = 42.0345 EKtot = 41.7651 EPtot = 0.2694
- BOND = 7.2928 ANGLE = 27.0927 DIHED = 30.0373
- 1-4 NB = 12.0325 1-4 EEL = 243.6685 VDWAALS = -4.9657
- EELEC = -314.8886 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.377976 -0.979026 0.657756
- | RE_POSITION Moving by -2.257563 0.930321 1.373526
- | RE_POSITION Moving by 1.082057 1.195339 3.297030
- | RE_POSITION Moving by 1.335105 1.415382 0.516609
- | RE_POSITION Moving by 0.707755 -0.430498 -1.384499
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 284.26 PRESS = 0.0
- Etot = 28.9740 EKtot = 33.6102 EPtot = -4.6362
- BOND = 6.7595 ANGLE = 21.1634 DIHED = 33.9528
- 1-4 NB = 11.6474 1-4 EEL = 238.7540 VDWAALS = -6.3386
- EELEC = -310.5746 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.215485 -1.164069 0.363706
- | RE_POSITION Moving by 1.268191 0.097923 1.450458
- | RE_POSITION Moving by 0.439246 1.368059 1.838028
- | RE_POSITION Moving by 0.789687 -0.372878 -1.282428
- | RE_POSITION Moving by 1.554220 -3.084233 0.257908
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 298.01 PRESS = 0.0
- Etot = 28.6602 EKtot = 35.2358 EPtot = -6.5756
- BOND = 12.7417 ANGLE = 17.6448 DIHED = 28.2916
- 1-4 NB = 11.0822 1-4 EEL = 234.9949 VDWAALS = -1.8221
- EELEC = -309.5088 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.297663 -2.123091 -2.418936
- | RE_POSITION Moving by -0.629067 0.352434 -2.263699
- | RE_POSITION Moving by -1.942839 0.506848 -1.758760
- | RE_POSITION Moving by -0.285277 0.792031 -1.840021
- | RE_POSITION Moving by -0.265814 0.993486 -0.606991
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 378.96 PRESS = 0.0
- Etot = 41.3605 EKtot = 44.8077 EPtot = -3.4472
- BOND = 7.6401 ANGLE = 21.9723 DIHED = 29.1001
- 1-4 NB = 11.1494 1-4 EEL = 243.6504 VDWAALS = -6.3993
- EELEC = -310.5603 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.177391 0.252657 -0.519555
- | RE_POSITION Moving by -1.170353 -1.294207 1.273730
- | RE_POSITION Moving by -0.847879 -1.272052 -0.228347
- | RE_POSITION Moving by 1.290312 0.397872 0.208447
- | RE_POSITION Moving by 2.067768 1.137968 -0.196159
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 281.67 PRESS = 0.0
- Etot = 28.6366 EKtot = 33.3044 EPtot = -4.6678
- BOND = 11.3160 ANGLE = 19.7673 DIHED = 27.1651
- 1-4 NB = 9.9169 1-4 EEL = 236.1764 VDWAALS = -6.7728
- EELEC = -302.2367 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.335724 -1.172878 1.351517
- | RE_POSITION Moving by -0.801449 0.145368 2.526884
- | RE_POSITION Moving by -0.497789 1.021721 1.279463
- | RE_POSITION Moving by -1.254071 -0.535431 0.239046
- | RE_POSITION Moving by -0.684666 -0.051188 -0.555968
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 274.16 PRESS = 0.0
- Etot = 25.5792 EKtot = 32.4159 EPtot = -6.8367
- BOND = 7.6973 ANGLE = 24.0644 DIHED = 27.5883
- 1-4 NB = 12.1010 1-4 EEL = 243.3342 VDWAALS = -6.7798
- EELEC = -314.8421 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.842952 1.088452 -1.127307
- | RE_POSITION Moving by -0.944653 -0.067876 -1.287220
- | RE_POSITION Moving by 0.548908 -1.042788 -1.553406
- | RE_POSITION Moving by -0.984959 0.175637 -0.966912
- | RE_POSITION Moving by -1.786168 -0.177498 -0.773803
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 288.73 PRESS = 0.0
- Etot = 23.8778 EKtot = 34.1392 EPtot = -10.2614
- BOND = 8.8096 ANGLE = 18.0641 DIHED = 27.3215
- 1-4 NB = 11.1429 1-4 EEL = 241.3139 VDWAALS = -8.7774
- EELEC = -308.1360 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.344658 -1.642392 0.024001
- | RE_POSITION Moving by -2.139873 0.069198 0.132677
- | RE_POSITION Moving by 0.101332 -0.330657 2.235219
- | RE_POSITION Moving by -1.089055 0.299473 0.403780
- | RE_POSITION Moving by 0.584227 0.898067 0.272708
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 272.62 PRESS = 0.0
- Etot = 16.1555 EKtot = 32.2340 EPtot = -16.0785
- BOND = 4.9844 ANGLE = 18.5895 DIHED = 26.3350
- 1-4 NB = 9.7567 1-4 EEL = 237.5112 VDWAALS = -7.5188
- EELEC = -305.7365 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.243421 1.091690 2.222516
- | RE_POSITION Moving by -1.153749 0.030944 0.186635
- | RE_POSITION Moving by -0.722137 1.201549 -0.856961
- | RE_POSITION Moving by -0.220649 -2.424893 0.640139
- | RE_POSITION Moving by -3.325907 -0.216277 0.212787
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 270.69 PRESS = 0.0
- Etot = 30.6739 EKtot = 32.0059 EPtot = -1.3320
- BOND = 10.1178 ANGLE = 22.4624 DIHED = 26.8828
- 1-4 NB = 7.8445 1-4 EEL = 232.3018 VDWAALS = -5.7941
- EELEC = -295.1473 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.514107 -1.110035 -0.519799
- | RE_POSITION Moving by -1.538151 -0.957379 -0.332197
- | RE_POSITION Moving by -0.952633 -1.979875 -0.803846
- | RE_POSITION Moving by -0.360770 -1.394184 -2.348019
- | RE_POSITION Moving by 0.394301 -1.520094 0.001494
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 412.90 PRESS = 0.0
- Etot = 43.4827 EKtot = 48.8208 EPtot = -5.3382
- BOND = 7.5509 ANGLE = 23.0822 DIHED = 26.9825
- 1-4 NB = 11.3891 1-4 EEL = 239.1469 VDWAALS = -9.4704
- EELEC = -304.0192 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.299498 -0.670884 1.431771
- | RE_POSITION Moving by 1.715369 -1.080395 0.747310
- | RE_POSITION Moving by -0.322456 1.024186 0.760160
- | RE_POSITION Moving by -1.985139 -0.268287 0.854637
- | RE_POSITION Moving by 0.027372 0.855673 1.162204
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 256.37 PRESS = 0.0
- Etot = 26.9069 EKtot = 30.3126 EPtot = -3.4057
- BOND = 8.8212 ANGLE = 18.2808 DIHED = 31.0833
- 1-4 NB = 11.3584 1-4 EEL = 238.3791 VDWAALS = -5.0734
- EELEC = -306.2550 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.040219 -0.152308 -2.134833
- | RE_POSITION Moving by -1.399793 0.230209 1.257635
- | RE_POSITION Moving by 0.496675 -0.399256 -0.730714
- | RE_POSITION Moving by -1.816844 -0.829483 -0.636438
- | RE_POSITION Moving by -0.395751 1.324885 0.228191
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 314.68 PRESS = 0.0
- Etot = 37.7169 EKtot = 37.2067 EPtot = 0.5101
- BOND = 9.5881 ANGLE = 23.9274 DIHED = 32.4354
- 1-4 NB = 10.1578 1-4 EEL = 237.9148 VDWAALS = -5.8432
- EELEC = -307.6702 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.308044 -0.711616 0.823785
- | RE_POSITION Moving by 1.423334 -1.348452 -1.369085
- | RE_POSITION Moving by -1.925938 0.557802 0.110977
- | RE_POSITION Moving by 0.061710 1.538470 -0.957316
- | RE_POSITION Moving by 1.239890 -1.625036 -0.814593
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 314.28 PRESS = 0.0
- Etot = 28.5942 EKtot = 37.1595 EPtot = -8.5653
- BOND = 6.2749 ANGLE = 23.8297 DIHED = 25.5975
- 1-4 NB = 10.7057 1-4 EEL = 242.4748 VDWAALS = -9.8910
- EELEC = -307.5570 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.043365 -2.363434 -0.445597
- | RE_POSITION Moving by -0.477459 -1.619052 -0.428260
- | RE_POSITION Moving by 0.722380 0.707223 0.348766
- | RE_POSITION Moving by -1.601849 0.019281 2.239352
- | RE_POSITION Moving by -0.922398 1.429127 1.888722
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 272.15 PRESS = 0.0
- Etot = 31.8106 EKtot = 32.1781 EPtot = -0.3675
- BOND = 7.3414 ANGLE = 22.5697 DIHED = 35.4017
- 1-4 NB = 13.9525 1-4 EEL = 240.6354 VDWAALS = -8.0717
- EELEC = -312.1965 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.404193 0.626993 1.478866
- | RE_POSITION Moving by -3.013620 0.968539 0.984123
- | RE_POSITION Moving by 1.446850 -0.182478 -0.010649
- | RE_POSITION Moving by -1.411437 -1.363723 0.405657
- | RE_POSITION Moving by -1.158441 1.674749 -0.346911
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 263.25 PRESS = 0.0
- Etot = 22.4949 EKtot = 31.1259 EPtot = -8.6309
- BOND = 6.6885 ANGLE = 18.1570 DIHED = 27.5602
- 1-4 NB = 9.6761 1-4 EEL = 233.2614 VDWAALS = -7.7445
- EELEC = -296.2296 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.114764 0.007929 -0.243053
- | RE_POSITION Moving by 0.037204 1.404374 2.008185
- | RE_POSITION Moving by -0.913797 -0.171843 0.148341
- | RE_POSITION Moving by -0.189297 0.595645 -0.669377
- | RE_POSITION Moving by -1.622712 -1.030057 -0.525469
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 235.99 PRESS = 0.0
- Etot = 32.0953 EKtot = 27.9034 EPtot = 4.1918
- BOND = 13.1433 ANGLE = 25.2020 DIHED = 31.9455
- 1-4 NB = 9.2068 1-4 EEL = 231.6596 VDWAALS = -7.2267
- EELEC = -299.7386 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.005574 -0.628689 -0.202854
- | RE_POSITION Moving by -2.118828 -0.840299 -0.538369
- | RE_POSITION Moving by -1.683257 0.307065 0.894303
- | RE_POSITION Moving by -1.400205 0.608867 -1.418972
- | RE_POSITION Moving by -1.303683 0.775167 -0.296126
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 246.01 PRESS = 0.0
- Etot = 27.1149 EKtot = 29.0881 EPtot = -1.9732
- BOND = 9.2395 ANGLE = 28.3701 DIHED = 28.5307
- 1-4 NB = 10.9835 1-4 EEL = 239.4488 VDWAALS = -5.5287
- EELEC = -313.0172 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.562521 -0.094734 -0.712392
- | RE_POSITION Moving by 0.094960 1.594241 -2.059367
- | RE_POSITION Moving by 1.775004 0.432689 -2.572051
- | RE_POSITION Moving by -0.188795 -1.046190 -1.965834
- | RE_POSITION Moving by 0.250586 -1.112316 -0.598438
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 255.13 PRESS = 0.0
- Etot = 25.0497 EKtot = 30.1665 EPtot = -5.1168
- BOND = 6.9617 ANGLE = 24.1724 DIHED = 27.8762
- 1-4 NB = 10.1246 1-4 EEL = 239.8641 VDWAALS = -7.1140
- EELEC = -307.0018 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.385912 -2.402131 0.384584
- | RE_POSITION Moving by 0.950788 -0.071175 -0.492222
- | RE_POSITION Moving by -0.619969 0.870023 0.907108
- | RE_POSITION Moving by -0.609329 -1.915707 1.500653
- | RE_POSITION Moving by -3.435782 -0.075014 -1.497511
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 334.64 PRESS = 0.0
- Etot = 36.1835 EKtot = 39.5667 EPtot = -3.3832
- BOND = 8.7507 ANGLE = 24.1694 DIHED = 27.9899
- 1-4 NB = 9.1766 1-4 EEL = 239.3141 VDWAALS = -8.3362
- EELEC = -304.4477 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.877341 -1.553904 0.362073
- | RE_POSITION Moving by 0.127650 -1.045828 -1.612950
- | RE_POSITION Moving by 2.690229 -0.541679 0.297277
- | RE_POSITION Moving by -1.187264 -1.737912 0.569972
- | RE_POSITION Moving by -0.090206 -2.283047 -0.447941
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 327.62 PRESS = 0.0
- Etot = 29.5284 EKtot = 38.7369 EPtot = -9.2086
- BOND = 6.8005 ANGLE = 23.2430 DIHED = 27.1926
- 1-4 NB = 9.2474 1-4 EEL = 236.0351 VDWAALS = -6.1145
- EELEC = -305.6126 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.693962 -2.564630 0.956898
- | RE_POSITION Moving by 0.960982 -0.239560 -0.353971
- | RE_POSITION Moving by 1.304505 2.438885 -2.066247
- | RE_POSITION Moving by 1.770514 0.248724 -0.990297
- | RE_POSITION Moving by 0.589804 -1.923107 -0.644390
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 291.49 PRESS = 0.0
- Etot = 35.9785 EKtot = 34.4653 EPtot = 1.5132
- BOND = 7.5059 ANGLE = 24.1573 DIHED = 30.0853
- 1-4 NB = 12.0138 1-4 EEL = 240.3343 VDWAALS = -8.3951
- EELEC = -304.1884 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.478648 -1.736072 -1.231799
- | RE_POSITION Moving by -0.284223 -0.901823 1.388716
- | RE_POSITION Moving by -1.076905 0.649276 -0.659644
- | RE_POSITION Moving by -1.730797 1.841943 -0.707881
- | RE_POSITION Moving by -2.338072 0.695992 -1.050879
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 268.42 PRESS = 0.0
- Etot = 27.1878 EKtot = 31.7376 EPtot = -4.5498
- BOND = 11.4762 ANGLE = 18.3428 DIHED = 29.0899
- 1-4 NB = 10.3105 1-4 EEL = 238.8952 VDWAALS = -8.2479
- EELEC = -304.4165 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.642691 -0.955185 -1.576767
- | RE_POSITION Moving by 1.394348 0.672725 2.037177
- | RE_POSITION Moving by 2.300394 -1.628296 1.104453
- | RE_POSITION Moving by -0.446834 0.972839 -0.683085
- | RE_POSITION Moving by -0.425350 0.133619 1.343097
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 343.37 PRESS = 0.0
- Etot = 37.7573 EKtot = 40.5992 EPtot = -2.8419
- BOND = 8.0572 ANGLE = 25.0298 DIHED = 27.8382
- 1-4 NB = 10.0913 1-4 EEL = 235.5402 VDWAALS = -5.4197
- EELEC = -303.9788 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.286240 -2.080446 -1.164123
- | RE_POSITION Moving by -0.286009 -1.373858 1.228743
- | RE_POSITION Moving by -0.980813 -0.038670 0.322974
- | RE_POSITION Moving by -1.775113 0.695675 1.519183
- | RE_POSITION Moving by -0.927989 0.331256 1.742794
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 263.51 PRESS = 0.0
- Etot = 29.6137 EKtot = 31.1568 EPtot = -1.5431
- BOND = 12.2863 ANGLE = 25.0499 DIHED = 27.6274
- 1-4 NB = 9.9381 1-4 EEL = 235.7054 VDWAALS = -8.8347
- EELEC = -303.3154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.148611 -0.979426 1.714645
- | RE_POSITION Moving by -1.020590 1.310353 0.233013
- | RE_POSITION Moving by -2.382095 -1.114652 0.072949
- | RE_POSITION Moving by 0.435288 -0.332278 -0.037671
- | RE_POSITION Moving by -0.096071 -1.491931 0.064520
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 326.41 PRESS = 0.0
- Etot = 31.0008 EKtot = 38.5946 EPtot = -7.5938
- BOND = 12.0040 ANGLE = 17.2248 DIHED = 27.2124
- 1-4 NB = 11.3133 1-4 EEL = 238.5400 VDWAALS = -3.7085
- EELEC = -310.1799 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.368041 0.375129 1.931602
- | RE_POSITION Moving by -0.633840 -3.468829 -1.092829
- | RE_POSITION Moving by 0.806570 -2.142290 0.083497
- | RE_POSITION Moving by 0.680742 1.149485 0.225659
- | RE_POSITION Moving by 0.688529 -2.193048 0.428853
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 280.40 PRESS = 0.0
- Etot = 47.6022 EKtot = 33.1533 EPtot = 14.4489
- BOND = 9.3925 ANGLE = 38.6789 DIHED = 30.7345
- 1-4 NB = 9.3806 1-4 EEL = 233.5480 VDWAALS = -8.1878
- EELEC = -299.0978 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.897504 0.157936 -1.374195
- | RE_POSITION Moving by -0.363451 -0.651469 1.120697
- | RE_POSITION Moving by -0.334591 -0.254998 0.222060
- | RE_POSITION Moving by 2.021288 0.131722 -0.252091
- | RE_POSITION Moving by -0.694616 -1.816693 -1.614400
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 279.67 PRESS = 0.0
- Etot = 35.5209 EKtot = 33.0679 EPtot = 2.4529
- BOND = 16.3592 ANGLE = 24.2085 DIHED = 28.9869
- 1-4 NB = 10.4979 1-4 EEL = 237.2096 VDWAALS = -5.4723
- EELEC = -309.3369 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.718124 -1.163216 -1.219825
- | RE_POSITION Moving by -0.783060 0.477560 -0.610094
- | RE_POSITION Moving by 1.381419 0.321303 0.992491
- | RE_POSITION Moving by 0.120696 0.105696 1.223318
- | RE_POSITION Moving by 1.834500 -0.326767 0.659683
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 259.35 PRESS = 0.0
- Etot = 21.7884 EKtot = 30.6646 EPtot = -8.8762
- BOND = 6.9700 ANGLE = 17.0313 DIHED = 33.7477
- 1-4 NB = 10.1440 1-4 EEL = 237.7205 VDWAALS = -5.9358
- EELEC = -308.5540 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.276198 1.928481 1.853157
- | RE_POSITION Moving by -0.137433 0.521350 1.346308
- | RE_POSITION Moving by 0.218164 0.733712 0.395343
- | RE_POSITION Moving by 1.728865 -0.528685 1.621020
- | RE_POSITION Moving by 1.323353 -0.192358 -1.492517
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 376.33 PRESS = 0.0
- Etot = 34.4682 EKtot = 44.4960 EPtot = -10.0278
- BOND = 6.8047 ANGLE = 15.0239 DIHED = 30.4756
- 1-4 NB = 10.6480 1-4 EEL = 239.6689 VDWAALS = -4.0887
- EELEC = -308.5601 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.867263 1.289985 -0.270001
- | RE_POSITION Moving by -1.043239 0.873217 -2.541527
- | RE_POSITION Moving by -0.117162 0.362136 -2.632097
- | RE_POSITION Moving by 1.471735 -1.287662 0.223569
- | RE_POSITION Moving by -1.618239 -0.724065 -0.741714
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 343.88 PRESS = 0.0
- Etot = 26.1577 EKtot = 40.6598 EPtot = -14.5022
- BOND = 6.6332 ANGLE = 15.2869 DIHED = 28.9777
- 1-4 NB = 12.3443 1-4 EEL = 238.2777 VDWAALS = -4.7696
- EELEC = -311.2524 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.274029 0.023070 -1.099508
- | RE_POSITION Moving by 0.511729 -0.386418 0.486661
- | RE_POSITION Moving by 0.361033 -1.401512 0.170306
- | RE_POSITION Moving by 2.679422 1.151706 1.492029
- | RE_POSITION Moving by 1.817105 -0.828701 0.948014
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 287.68 PRESS = 0.0
- Etot = 26.0488 EKtot = 34.0142 EPtot = -7.9654
- BOND = 4.7386 ANGLE = 21.8592 DIHED = 30.5390
- 1-4 NB = 9.3351 1-4 EEL = 236.2989 VDWAALS = -5.1834
- EELEC = -305.5528 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.101100 -1.608286 0.504864
- | RE_POSITION Moving by 0.039853 -1.279964 1.549081
- | RE_POSITION Moving by 0.041855 0.042863 -0.748906
- | RE_POSITION Moving by -1.476900 0.842114 -3.621627
- | RE_POSITION Moving by 0.605509 0.832428 -0.839458
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 251.88 PRESS = 0.0
- Etot = 26.9937 EKtot = 29.7820 EPtot = -2.7882
- BOND = 8.8655 ANGLE = 19.3544 DIHED = 32.3933
- 1-4 NB = 14.1806 1-4 EEL = 241.4963 VDWAALS = -7.4389
- EELEC = -311.6395 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.322561 -0.399691 -0.440700
- | RE_POSITION Moving by -2.044085 -2.893059 1.409399
- | RE_POSITION Moving by 1.401693 -1.694251 -1.123395
- | RE_POSITION Moving by 1.130952 -0.565123 -1.504173
- | RE_POSITION Moving by 0.459705 -0.648591 -0.440203
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 350.88 PRESS = 0.0
- Etot = 29.0302 EKtot = 41.4868 EPtot = -12.4567
- BOND = 6.3954 ANGLE = 15.6862 DIHED = 27.6090
- 1-4 NB = 12.0185 1-4 EEL = 246.8107 VDWAALS = -8.2569
- EELEC = -312.7196 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.196329 -0.374207 -1.444585
- | RE_POSITION Moving by 0.816865 0.163280 0.642091
- | RE_POSITION Moving by 0.084999 0.151737 -0.607536
- | RE_POSITION Moving by 2.442405 1.335976 1.705274
- | RE_POSITION Moving by -0.514306 1.288427 0.555769
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 266.10 PRESS = 0.0
- Etot = 26.6333 EKtot = 31.4632 EPtot = -4.8298
- BOND = 6.1179 ANGLE = 23.9309 DIHED = 27.8147
- 1-4 NB = 7.8432 1-4 EEL = 233.5487 VDWAALS = -6.4508
- EELEC = -297.6345 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.166352 -3.718005 0.423635
- | RE_POSITION Moving by -2.415630 -2.476183 0.542945
- | RE_POSITION Moving by -0.615404 -1.958003 -1.418422
- | RE_POSITION Moving by -1.186685 -1.089545 -0.143622
- | RE_POSITION Moving by -0.392906 2.000090 -2.031237
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 329.83 PRESS = 0.0
- Etot = 31.1300 EKtot = 38.9984 EPtot = -7.8684
- BOND = 10.1795 ANGLE = 14.2446 DIHED = 29.2057
- 1-4 NB = 11.0073 1-4 EEL = 238.6624 VDWAALS = -5.1615
- EELEC = -306.0064 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.789759 0.486291 -1.028615
- | RE_POSITION Moving by 2.076397 0.776835 -0.490883
- | RE_POSITION Moving by -0.318777 -1.609891 1.323777
- | RE_POSITION Moving by 2.720819 -0.383329 0.639948
- | RE_POSITION Moving by -0.353087 0.522860 2.173230
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 287.48 PRESS = 0.0
- Etot = 21.9494 EKtot = 33.9912 EPtot = -12.0418
- BOND = 10.6358 ANGLE = 17.6734 DIHED = 27.1414
- 1-4 NB = 9.0446 1-4 EEL = 232.7737 VDWAALS = -6.1499
- EELEC = -303.1608 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.157786 -0.138931 1.036534
- | RE_POSITION Moving by -1.197021 0.130803 2.475552
- | RE_POSITION Moving by -2.045566 0.259066 -0.484263
- | RE_POSITION Moving by 0.582885 0.974159 1.763515
- | RE_POSITION Moving by 1.361946 -0.739470 2.505462
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 263.55 PRESS = 0.0
- Etot = 18.8626 EKtot = 31.1613 EPtot = -12.2987
- BOND = 7.2675 ANGLE = 17.5982 DIHED = 28.5557
- 1-4 NB = 10.0324 1-4 EEL = 238.1285 VDWAALS = -7.9661
- EELEC = -305.9149 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.339739 -1.360488 0.321057
- | RE_POSITION Moving by -0.316735 -2.878288 -0.788747
- | RE_POSITION Moving by -0.107794 -0.231978 -2.549208
- | RE_POSITION Moving by 0.821825 -1.465058 -0.472907
- | RE_POSITION Moving by -0.020992 -0.987454 0.210671
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 277.09 PRESS = 0.0
- Etot = 28.5635 EKtot = 32.7631 EPtot = -4.1996
- BOND = 11.6796 ANGLE = 23.9805 DIHED = 24.8406
- 1-4 NB = 7.6497 1-4 EEL = 234.2769 VDWAALS = -5.1041
- EELEC = -301.5228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.093481 0.022124 1.828128
- | RE_POSITION Moving by 0.064950 1.251062 2.464033
- | RE_POSITION Moving by -0.079712 0.172567 0.320543
- | RE_POSITION Moving by 3.056175 0.037985 -0.051432
- | RE_POSITION Moving by 1.163145 1.814222 -0.355416
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 301.33 PRESS = 0.0
- Etot = 31.8889 EKtot = 35.6288 EPtot = -3.7398
- BOND = 9.4987 ANGLE = 20.9179 DIHED = 29.7872
- 1-4 NB = 11.3346 1-4 EEL = 240.5113 VDWAALS = -4.4066
- EELEC = -311.3829 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.832041 -0.019402 -0.105135
- | RE_POSITION Moving by -0.762850 1.643126 0.131487
- | RE_POSITION Moving by 1.121875 0.600427 1.461436
- | RE_POSITION Moving by -0.014674 -1.845170 -2.585633
- | RE_POSITION Moving by -1.790524 -0.739407 1.051905
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 275.63 PRESS = 0.0
- Etot = 28.7334 EKtot = 32.5901 EPtot = -3.8567
- BOND = 11.2821 ANGLE = 21.8895 DIHED = 28.2760
- 1-4 NB = 10.1411 1-4 EEL = 234.8209 VDWAALS = -8.2755
- EELEC = -301.9909 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.081680 -1.178208 0.493566
- | RE_POSITION Moving by 1.687604 -1.728108 0.033955
- | RE_POSITION Moving by 0.033682 -0.795809 -1.427405
- | RE_POSITION Moving by -0.457801 -1.189830 0.169413
- | RE_POSITION Moving by -0.108273 -2.631539 -0.430049
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 249.17 PRESS = 0.0
- Etot = 18.8800 EKtot = 29.4617 EPtot = -10.5817
- BOND = 5.5793 ANGLE = 24.1901 DIHED = 25.4489
- 1-4 NB = 8.9293 1-4 EEL = 236.4472 VDWAALS = -7.4475
- EELEC = -303.7290 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.433254 0.977614 -0.771531
- | RE_POSITION Moving by -1.676008 -0.218130 1.437549
- | RE_POSITION Moving by -1.301708 0.879653 0.405567
- | RE_POSITION Moving by -0.823867 0.121769 2.688018
- | RE_POSITION Moving by -0.375235 -1.126382 0.035459
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 233.74 PRESS = 0.0
- Etot = 22.6674 EKtot = 27.6371 EPtot = -4.9697
- BOND = 9.7239 ANGLE = 18.2316 DIHED = 28.7371
- 1-4 NB = 10.0530 1-4 EEL = 236.9323 VDWAALS = -10.2307
- EELEC = -298.4170 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.075850 0.539534 1.303488
- | RE_POSITION Moving by -1.498904 -0.481255 -0.406769
- | RE_POSITION Moving by 2.314951 -3.726019 -0.025928
- | RE_POSITION Moving by 1.333719 0.315865 -0.516440
- | RE_POSITION Moving by 1.614684 0.351968 -1.248118
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 326.88 PRESS = 0.0
- Etot = 39.5960 EKtot = 38.6495 EPtot = 0.9465
- BOND = 15.6233 ANGLE = 21.7001 DIHED = 29.9273
- 1-4 NB = 9.4134 1-4 EEL = 236.7482 VDWAALS = -6.4411
- EELEC = -306.0248 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.096489 -0.037052 -1.185315
- | RE_POSITION Moving by -1.414554 -0.345997 1.422229
- | RE_POSITION Moving by 0.487558 -0.267842 0.775052
- | RE_POSITION Moving by 0.793113 0.522667 -0.987925
- | RE_POSITION Moving by 0.632236 0.306647 -1.307888
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 296.77 PRESS = 0.0
- Etot = 36.6327 EKtot = 35.0894 EPtot = 1.5432
- BOND = 11.2994 ANGLE = 24.2006 DIHED = 26.5738
- 1-4 NB = 12.3314 1-4 EEL = 243.8364 VDWAALS = -7.2299
- EELEC = -309.4685 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.813098 0.767033 0.816426
- | RE_POSITION Moving by 2.739211 -1.922408 0.064542
- | RE_POSITION Moving by 0.215319 -1.084781 0.029126
- | RE_POSITION Moving by -0.379073 -0.909095 0.910782
- | RE_POSITION Moving by -0.911553 1.060920 -0.767525
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 263.92 PRESS = 0.0
- Etot = 31.4533 EKtot = 31.2050 EPtot = 0.2483
- BOND = 9.9157 ANGLE = 19.4165 DIHED = 32.6862
- 1-4 NB = 9.0641 1-4 EEL = 234.4001 VDWAALS = -8.5046
- EELEC = -296.7297 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.283010 -0.447914 0.548847
- | RE_POSITION Moving by 2.195935 0.587851 -0.640745
- | RE_POSITION Moving by 0.834534 1.129776 -0.492835
- | RE_POSITION Moving by -1.588177 -0.216863 0.791066
- | RE_POSITION Moving by -0.092387 -0.034762 -0.694291
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 322.26 PRESS = 0.0
- Etot = 36.0121 EKtot = 38.1028 EPtot = -2.0907
- BOND = 9.4757 ANGLE = 21.5843 DIHED = 22.2696
- 1-4 NB = 13.3681 1-4 EEL = 240.6535 VDWAALS = -6.2068
- EELEC = -303.2351 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.369311 -1.313247 0.195388
- | RE_POSITION Moving by -0.549899 1.473781 -0.619126
- | RE_POSITION Moving by -0.094452 1.657000 -0.106714
- | RE_POSITION Moving by -1.277764 1.122178 -0.409747
- | RE_POSITION Moving by -2.103026 1.608468 -1.171119
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 333.19 PRESS = 0.0
- Etot = 33.7843 EKtot = 39.3957 EPtot = -5.6114
- BOND = 8.0462 ANGLE = 21.7930 DIHED = 29.2651
- 1-4 NB = 11.7941 1-4 EEL = 233.7190 VDWAALS = -5.9212
- EELEC = -304.3077 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.731551 1.523017 -3.179842
- | RE_POSITION Moving by -0.922459 0.060614 -1.399650
- | RE_POSITION Moving by -2.400772 -0.078933 0.119655
- | RE_POSITION Moving by -2.077965 0.877856 -0.813358
- | RE_POSITION Moving by 0.787911 -2.351838 -0.903133
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 271.45 PRESS = 0.0
- Etot = 21.4219 EKtot = 32.0953 EPtot = -10.6733
- BOND = 7.9343 ANGLE = 17.7167 DIHED = 28.0416
- 1-4 NB = 11.8049 1-4 EEL = 239.4277 VDWAALS = -4.1685
- EELEC = -311.4301 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.815488 1.115128 -2.422935
- | RE_POSITION Moving by -0.966141 -1.262504 -0.477106
- | RE_POSITION Moving by -1.775938 0.580206 0.054721
- | RE_POSITION Moving by 0.457854 1.110520 -1.328273
- | RE_POSITION Moving by -2.207398 -0.426503 -0.372352
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 279.80 PRESS = 0.0
- Etot = 29.1823 EKtot = 33.0829 EPtot = -3.9006
- BOND = 8.0118 ANGLE = 22.0627 DIHED = 30.4314
- 1-4 NB = 8.2698 1-4 EEL = 239.3916 VDWAALS = -8.1813
- EELEC = -303.8864 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.923788 -0.421377 0.379611
- | RE_POSITION Moving by -1.779892 1.535950 -0.309166
- | RE_POSITION Moving by -1.505712 -0.546735 -1.530850
- | RE_POSITION Moving by 1.361307 -1.562832 -0.822953
- | RE_POSITION Moving by 2.135646 -1.475727 -2.640846
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 316.68 PRESS = 0.0
- Etot = 48.8390 EKtot = 37.4437 EPtot = 11.3953
- BOND = 12.6930 ANGLE = 35.8350 DIHED = 26.4352
- 1-4 NB = 9.9113 1-4 EEL = 239.7639 VDWAALS = -6.4276
- EELEC = -306.8154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.595602 -1.354489 -1.187640
- | RE_POSITION Moving by 1.589763 1.686402 -2.106886
- | RE_POSITION Moving by 0.170859 1.570059 -0.435157
- | RE_POSITION Moving by -0.161762 0.988371 1.653897
- | RE_POSITION Moving by -0.044792 0.117166 1.766992
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 318.03 PRESS = 0.0
- Etot = 38.2362 EKtot = 37.6032 EPtot = 0.6329
- BOND = 12.0877 ANGLE = 24.3804 DIHED = 28.8391
- 1-4 NB = 8.3874 1-4 EEL = 230.6523 VDWAALS = -2.7997
- EELEC = -300.9144 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.665995 -1.287214 0.566473
- | RE_POSITION Moving by -1.988231 2.715851 1.082645
- | RE_POSITION Moving by 1.270706 1.221462 0.507858
- | RE_POSITION Moving by 1.009405 -2.612506 -0.461043
- | RE_POSITION Moving by 2.019860 2.197373 2.339216
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 272.22 PRESS = 0.0
- Etot = 27.5973 EKtot = 32.1866 EPtot = -4.5893
- BOND = 10.4750 ANGLE = 20.7997 DIHED = 29.1324
- 1-4 NB = 9.1931 1-4 EEL = 233.9662 VDWAALS = -8.9917
- EELEC = -299.1641 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.339320 0.509677 1.572195
- | RE_POSITION Moving by 2.984263 -0.042605 0.650954
- | RE_POSITION Moving by 2.033305 0.981329 1.227897
- | RE_POSITION Moving by 1.304580 1.428951 -0.489788
- | RE_POSITION Moving by -2.910343 -0.492200 1.746802
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 358.92 PRESS = 0.0
- Etot = 42.4280 EKtot = 42.4378 EPtot = -0.0098
- BOND = 9.4986 ANGLE = 27.7084 DIHED = 25.1863
- 1-4 NB = 9.6838 1-4 EEL = 239.0926 VDWAALS = -9.3217
- EELEC = -301.8579 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.500998 -0.853488 1.637918
- | RE_POSITION Moving by -0.240684 3.665649 0.353186
- | RE_POSITION Moving by -0.801891 2.808264 0.858111
- | RE_POSITION Moving by -0.172773 0.446835 -0.336445
- | RE_POSITION Moving by -0.657003 1.582046 0.675029
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 301.14 PRESS = 0.0
- Etot = 33.6796 EKtot = 35.6067 EPtot = -1.9270
- BOND = 9.6017 ANGLE = 21.1762 DIHED = 27.7445
- 1-4 NB = 10.5145 1-4 EEL = 242.0349 VDWAALS = -6.6090
- EELEC = -306.3898 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.852734 2.437001 1.721129
- | RE_POSITION Moving by 1.228237 -0.626600 1.161548
- | RE_POSITION Moving by 2.457947 1.162657 -0.168686
- | RE_POSITION Moving by 0.628498 0.608721 -1.199972
- | RE_POSITION Moving by 0.644334 0.824451 0.101848
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 261.92 PRESS = 0.0
- Etot = 24.6542 EKtot = 30.9685 EPtot = -6.3143
- BOND = 9.5512 ANGLE = 21.5005 DIHED = 29.0954
- 1-4 NB = 9.3943 1-4 EEL = 236.6137 VDWAALS = -6.6786
- EELEC = -305.7909 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.354443 -0.982881 0.206530
- | RE_POSITION Moving by -0.627307 -1.358826 1.232656
- | RE_POSITION Moving by -1.329416 1.302697 0.738136
- | RE_POSITION Moving by -0.193636 1.425649 1.809518
- | RE_POSITION Moving by -1.193113 1.537554 -1.021263
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 357.58 PRESS = 0.0
- Etot = 40.3499 EKtot = 42.2791 EPtot = -1.9291
- BOND = 8.6247 ANGLE = 21.1486 DIHED = 29.5745
- 1-4 NB = 9.8886 1-4 EEL = 238.0645 VDWAALS = -6.0833
- EELEC = -303.1467 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.345003 -1.699114 -0.535664
- | RE_POSITION Moving by 1.560700 -4.318050 0.142348
- | RE_POSITION Moving by 0.717231 -0.738803 -0.391685
- | RE_POSITION Moving by 0.662584 -3.171091 -0.806349
- | RE_POSITION Moving by 3.695822 -0.374258 -1.247382
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 356.73 PRESS = 0.0
- Etot = 33.4713 EKtot = 42.1788 EPtot = -8.7075
- BOND = 8.4712 ANGLE = 17.0195 DIHED = 26.9915
- 1-4 NB = 10.1238 1-4 EEL = 234.3792 VDWAALS = -6.9733
- EELEC = -298.7194 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.663521 0.241633 -0.671080
- | RE_POSITION Moving by -0.098835 -0.789595 2.232515
- | RE_POSITION Moving by 0.365889 -1.747216 1.712853
- | RE_POSITION Moving by -0.263270 -1.152134 0.381701
- | RE_POSITION Moving by 0.736793 -0.168731 0.804836
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 315.62 PRESS = 0.0
- Etot = 37.9574 EKtot = 37.3185 EPtot = 0.6389
- BOND = 11.2059 ANGLE = 24.0624 DIHED = 34.2506
- 1-4 NB = 8.4867 1-4 EEL = 236.1066 VDWAALS = -7.5258
- EELEC = -305.9476 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.026116 -1.674176 -0.131849
- | RE_POSITION Moving by 1.118600 -0.278728 3.123295
- | RE_POSITION Moving by 0.654860 -0.615311 -0.239382
- | RE_POSITION Moving by -1.365347 0.671805 1.929798
- | RE_POSITION Moving by -2.814324 0.493284 2.407183
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 298.74 PRESS = 0.0
- Etot = 37.9945 EKtot = 35.3220 EPtot = 2.6725
- BOND = 11.9122 ANGLE = 26.3581 DIHED = 30.8009
- 1-4 NB = 9.2988 1-4 EEL = 238.2062 VDWAALS = -4.9695
- EELEC = -308.9342 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.974305 2.752927 2.599404
- | RE_POSITION Moving by -1.430677 1.466814 -0.866212
- | RE_POSITION Moving by -0.746224 -0.721927 0.206238
- | RE_POSITION Moving by -0.350927 -0.763535 1.425503
- | RE_POSITION Moving by -0.646742 -0.053657 -1.389346
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 222.76 PRESS = 0.0
- Etot = 22.6231 EKtot = 26.3384 EPtot = -3.7153
- BOND = 8.4667 ANGLE = 19.7926 DIHED = 29.1496
- 1-4 NB = 11.0083 1-4 EEL = 241.9513 VDWAALS = -7.0513
- EELEC = -307.0326 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.574186 -1.782602 0.895896
- | RE_POSITION Moving by -1.283358 -0.922080 0.154718
- | RE_POSITION Moving by 0.965698 -0.675446 1.161263
- | RE_POSITION Moving by 1.526131 -1.439978 1.990869
- | RE_POSITION Moving by 0.503552 -0.144564 2.707838
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 316.00 PRESS = 0.0
- Etot = 43.1065 EKtot = 37.3628 EPtot = 5.7437
- BOND = 14.1777 ANGLE = 22.8252 DIHED = 28.0083
- 1-4 NB = 11.6085 1-4 EEL = 238.1007 VDWAALS = -6.6599
- EELEC = -302.3168 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.426259 0.656227 0.739102
- | RE_POSITION Moving by -0.006259 -1.412663 0.530254
- | RE_POSITION Moving by 0.484482 -1.603580 1.645220
- | RE_POSITION Moving by 2.102525 -1.708275 0.444762
- | RE_POSITION Moving by -0.806953 -0.469364 -0.502560
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 326.86 PRESS = 0.0
- Etot = 35.1094 EKtot = 38.6478 EPtot = -3.5384
- BOND = 7.7940 ANGLE = 23.8922 DIHED = 25.7819
- 1-4 NB = 10.4223 1-4 EEL = 243.6787 VDWAALS = -7.8973
- EELEC = -307.2102 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.834051 -2.037643 -0.697867
- | RE_POSITION Moving by 1.181576 1.721226 -0.880118
- | RE_POSITION Moving by 0.334170 1.798383 0.955022
- | RE_POSITION Moving by -0.743291 0.925181 0.536949
- | RE_POSITION Moving by -0.347219 -0.476817 -1.304244
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 328.25 PRESS = 0.0
- Etot = 37.4204 EKtot = 38.8112 EPtot = -1.3907
- BOND = 7.0841 ANGLE = 26.0436 DIHED = 26.3071
- 1-4 NB = 9.4546 1-4 EEL = 236.8518 VDWAALS = -9.8071
- EELEC = -297.3249 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.756526 0.951641 -1.966973
- | RE_POSITION Moving by 0.373336 -1.156604 -1.394504
- | RE_POSITION Moving by 1.459944 0.360909 0.711548
- | RE_POSITION Moving by 1.986211 -2.477575 0.250210
- | RE_POSITION Moving by -0.992144 -0.195328 0.733562
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 319.54 PRESS = 0.0
- Etot = 41.5235 EKtot = 37.7816 EPtot = 3.7419
- BOND = 9.6957 ANGLE = 29.2092 DIHED = 30.2934
- 1-4 NB = 11.0148 1-4 EEL = 237.3102 VDWAALS = -8.9622
- EELEC = -304.8193 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.715523 -0.226028 -0.425804
- | RE_POSITION Moving by 1.620553 1.756332 0.016013
- | RE_POSITION Moving by -1.298396 2.684463 0.276057
- | RE_POSITION Moving by 0.719426 0.413287 0.041367
- | RE_POSITION Moving by 1.162933 1.359475 -0.458238
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 283.97 PRESS = 0.0
- Etot = 31.2008 EKtot = 33.5762 EPtot = -2.3754
- BOND = 10.1752 ANGLE = 25.4392 DIHED = 28.9551
- 1-4 NB = 9.8459 1-4 EEL = 241.6350 VDWAALS = -7.6117
- EELEC = -310.8142 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.250299 -1.253877 -2.016021
- | RE_POSITION Moving by 1.969697 0.579029 -0.848025
- | RE_POSITION Moving by -2.186802 -0.071397 0.351826
- | RE_POSITION Moving by 0.257340 1.275285 -1.174462
- | RE_POSITION Moving by -0.091824 2.225851 -2.687121
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 228.04 PRESS = 0.0
- Etot = 15.6180 EKtot = 26.9632 EPtot = -11.3452
- BOND = 8.7946 ANGLE = 16.3344 DIHED = 30.6567
- 1-4 NB = 11.4804 1-4 EEL = 241.9759 VDWAALS = -7.3065
- EELEC = -313.2808 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.980598 -0.248812 -0.511486
- | RE_POSITION Moving by 1.909215 1.862223 -0.956722
- | RE_POSITION Moving by -0.627287 0.673405 -0.757737
- | RE_POSITION Moving by -2.595780 1.950331 -0.041925
- | RE_POSITION Moving by -0.031563 -0.303528 0.632138
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 278.26 PRESS = 0.0
- Etot = 31.2631 EKtot = 32.9012 EPtot = -1.6381
- BOND = 10.5148 ANGLE = 24.6327 DIHED = 29.5408
- 1-4 NB = 8.7872 1-4 EEL = 234.1498 VDWAALS = -5.7948
- EELEC = -303.4687 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.130331 -0.144902 0.696702
- | RE_POSITION Moving by -1.554471 1.231915 0.082167
- | RE_POSITION Moving by -0.343387 -0.955873 -1.439438
- | RE_POSITION Moving by -2.534206 2.541370 -0.271978
- | RE_POSITION Moving by 0.073828 -1.303243 -0.714492
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 336.48 PRESS = 0.0
- Etot = 34.9062 EKtot = 39.7849 EPtot = -4.8787
- BOND = 6.7681 ANGLE = 23.1160 DIHED = 23.9278
- 1-4 NB = 14.2488 1-4 EEL = 247.6296 VDWAALS = -6.1028
- EELEC = -314.4662 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.093035 0.210523 -0.179527
- | RE_POSITION Moving by -0.671255 1.262551 1.209091
- | RE_POSITION Moving by -0.233356 1.610148 1.189103
- | RE_POSITION Moving by 2.996641 -0.377430 -0.589989
- | RE_POSITION Moving by 0.209628 1.151658 1.337952
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 326.54 PRESS = 0.0
- Etot = 35.2372 EKtot = 38.6091 EPtot = -3.3719
- BOND = 9.6318 ANGLE = 21.7144 DIHED = 27.8542
- 1-4 NB = 13.0888 1-4 EEL = 241.7371 VDWAALS = -7.6774
- EELEC = -309.7207 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.630390 2.313655 0.927241
- | RE_POSITION Moving by -0.128648 1.040615 -0.953170
- | RE_POSITION Moving by -0.850996 0.735696 -0.687407
- | RE_POSITION Moving by -0.027697 -0.389321 0.308578
- | RE_POSITION Moving by -1.794889 1.666148 -0.752084
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 185.71 PRESS = 0.0
- Etot = 20.3932 EKtot = 21.9579 EPtot = -1.5646
- BOND = 7.5116 ANGLE = 29.6763 DIHED = 32.1290
- 1-4 NB = 9.5671 1-4 EEL = 233.2439 VDWAALS = -6.7415
- EELEC = -306.9510 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.440595 2.118696 0.933696
- | RE_POSITION Moving by 0.130576 0.955501 0.006163
- | RE_POSITION Moving by 2.809729 -0.420468 -1.514251
- | RE_POSITION Moving by 2.451558 2.563906 1.691592
- | RE_POSITION Moving by 0.222119 -0.330690 -0.473264
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 386.43 PRESS = 0.0
- Etot = 40.0157 EKtot = 45.6907 EPtot = -5.6750
- BOND = 12.6111 ANGLE = 19.7056 DIHED = 28.8328
- 1-4 NB = 6.9382 1-4 EEL = 235.9050 VDWAALS = -5.0839
- EELEC = -304.5839 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.750332 0.218452 -1.606514
- | RE_POSITION Moving by -1.133047 -0.608998 0.347510
- | RE_POSITION Moving by -2.529136 0.889670 1.648431
- | RE_POSITION Moving by -2.178720 -0.883004 -2.187370
- | RE_POSITION Moving by 0.847885 -1.741538 0.341223
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 257.85 PRESS = 0.0
- Etot = 30.7710 EKtot = 30.4877 EPtot = 0.2833
- BOND = 4.4769 ANGLE = 26.3970 DIHED = 35.7522
- 1-4 NB = 7.4539 1-4 EEL = 234.5687 VDWAALS = -8.5349
- EELEC = -299.8304 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.232687 -1.178572 0.770268
- | RE_POSITION Moving by -0.002810 -2.437124 1.813484
- | RE_POSITION Moving by -1.929236 -1.655807 1.597863
- | RE_POSITION Moving by 2.159036 -1.026839 1.321228
- | RE_POSITION Moving by 0.456531 -0.028768 0.114178
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 340.82 PRESS = 0.0
- Etot = 34.7814 EKtot = 40.2973 EPtot = -5.5159
- BOND = 8.0044 ANGLE = 19.4755 DIHED = 29.6286
- 1-4 NB = 9.8060 1-4 EEL = 237.0032 VDWAALS = -5.9082
- EELEC = -303.5255 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.830908 -1.375248 0.432940
- | RE_POSITION Moving by -2.660245 -1.144735 1.015748
- | RE_POSITION Moving by -0.692369 -0.540967 -1.965394
- | RE_POSITION Moving by 1.350735 -0.127080 0.879696
- | RE_POSITION Moving by -0.363662 0.817609 0.622216
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 286.47 PRESS = 0.0
- Etot = 26.8934 EKtot = 33.8714 EPtot = -6.9779
- BOND = 6.0901 ANGLE = 25.4054 DIHED = 27.6255
- 1-4 NB = 11.5454 1-4 EEL = 239.1539 VDWAALS = -6.5277
- EELEC = -310.2705 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.536675 1.992789 -1.695537
- | RE_POSITION Moving by 1.489100 2.622894 -0.721786
- | RE_POSITION Moving by 0.177422 -0.066232 -0.838241
- | RE_POSITION Moving by 0.068821 0.646901 -1.039657
- | RE_POSITION Moving by -1.054342 0.261942 1.207931
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 385.04 PRESS = 0.0
- Etot = 39.5753 EKtot = 45.5264 EPtot = -5.9510
- BOND = 8.3709 ANGLE = 23.7215 DIHED = 30.4726
- 1-4 NB = 9.1020 1-4 EEL = 237.1070 VDWAALS = -3.3471
- EELEC = -311.3779 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.333954 -0.221579 -1.336449
- | RE_POSITION Moving by -1.824726 0.628831 1.591440
- | RE_POSITION Moving by -1.123897 -1.588597 -0.087869
- | RE_POSITION Moving by -1.179102 -1.559141 -1.969519
- | RE_POSITION Moving by 0.050365 1.879226 -0.862505
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 299.76 PRESS = 0.0
- Etot = 27.3909 EKtot = 35.4433 EPtot = -8.0524
- BOND = 8.8751 ANGLE = 23.3880 DIHED = 28.1130
- 1-4 NB = 7.0089 1-4 EEL = 235.2098 VDWAALS = -7.8286
- EELEC = -302.8187 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.675176 3.130064 -0.413551
- | RE_POSITION Moving by 0.277682 0.524749 1.862544
- | RE_POSITION Moving by 1.757818 0.330801 0.905029
- | RE_POSITION Moving by -0.992788 2.101244 -0.029529
- | RE_POSITION Moving by -1.677483 -0.554186 -1.027630
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 367.11 PRESS = 0.0
- Etot = 45.7014 EKtot = 43.4062 EPtot = 2.2952
- BOND = 14.5949 ANGLE = 20.3302 DIHED = 29.6143
- 1-4 NB = 12.6588 1-4 EEL = 239.3523 VDWAALS = -4.2438
- EELEC = -310.0113 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.458580 -1.059187 1.082072
- | RE_POSITION Moving by 0.882854 -1.115606 1.362933
- | RE_POSITION Moving by 0.525133 1.387571 0.298463
- | RE_POSITION Moving by 0.731534 -0.161448 1.116431
- | RE_POSITION Moving by -1.691595 0.670628 -1.456853
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 245.16 PRESS = 0.0
- Etot = 16.1980 EKtot = 28.9873 EPtot = -12.7892
- BOND = 8.9381 ANGLE = 17.0049 DIHED = 26.8305
- 1-4 NB = 8.0318 1-4 EEL = 234.9308 VDWAALS = -6.2192
- EELEC = -302.3060 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.689275 -0.232400 -2.170112
- | RE_POSITION Moving by 0.732742 -0.952560 -0.519927
- | RE_POSITION Moving by 0.055211 -1.648386 0.472035
- | RE_POSITION Moving by 0.337400 -1.400016 -0.168810
- | RE_POSITION Moving by -0.144008 -0.779772 1.469083
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 326.31 PRESS = 0.0
- Etot = 29.0577 EKtot = 38.5825 EPtot = -9.5248
- BOND = 4.8040 ANGLE = 21.4956 DIHED = 30.2947
- 1-4 NB = 12.0318 1-4 EEL = 242.0759 VDWAALS = -5.8621
- EELEC = -314.3648 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.571167 1.676769 0.406799
- | RE_POSITION Moving by -0.151843 0.104786 -0.669242
- | RE_POSITION Moving by -0.854056 -4.062202 0.414739
- | RE_POSITION Moving by -1.299075 -0.664439 0.070894
- | RE_POSITION Moving by 0.716855 -0.142294 -1.047971
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 287.13 PRESS = 0.0
- Etot = 32.3955 EKtot = 33.9500 EPtot = -1.5544
- BOND = 7.6080 ANGLE = 24.0270 DIHED = 32.8137
- 1-4 NB = 12.7907 1-4 EEL = 244.9954 VDWAALS = -8.3022
- EELEC = -315.4871 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.243679 0.049508 -0.231461
- | RE_POSITION Moving by 1.742529 -1.525525 -1.282764
- | RE_POSITION Moving by -1.231312 -0.128362 -1.868327
- | RE_POSITION Moving by -3.021972 0.194930 0.803575
- | RE_POSITION Moving by -2.741434 -0.965800 -0.073720
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 286.37 PRESS = 0.0
- Etot = 24.4690 EKtot = 33.8593 EPtot = -9.3903
- BOND = 6.0846 ANGLE = 21.8236 DIHED = 23.8696
- 1-4 NB = 13.1554 1-4 EEL = 246.3980 VDWAALS = -5.2253
- EELEC = -315.4962 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.980006 -1.246643 -2.031886
- | RE_POSITION Moving by -1.278021 -0.990777 0.589800
- | RE_POSITION Moving by -0.884989 -0.661934 0.322622
- | RE_POSITION Moving by -1.170910 0.397710 0.236471
- | RE_POSITION Moving by -1.804981 -1.362114 -1.077632
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 269.06 PRESS = 0.0
- Etot = 33.6635 EKtot = 31.8131 EPtot = 1.8504
- BOND = 12.6761 ANGLE = 22.2445 DIHED = 29.2990
- 1-4 NB = 11.5033 1-4 EEL = 236.7648 VDWAALS = -8.9121
- EELEC = -301.7252 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.020359 -0.582757 -0.403576
- | RE_POSITION Moving by 2.337206 0.503215 0.620310
- | RE_POSITION Moving by 0.406816 -0.077605 -1.779339
- | RE_POSITION Moving by 1.536946 -0.676280 0.005952
- | RE_POSITION Moving by -0.408872 -2.101306 0.536636
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 235.91 PRESS = 0.0
- Etot = 22.5628 EKtot = 27.8937 EPtot = -5.3310
- BOND = 7.4331 ANGLE = 21.5028 DIHED = 28.8128
- 1-4 NB = 9.5797 1-4 EEL = 235.0739 VDWAALS = -8.2639
- EELEC = -299.4694 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.244711 0.323387 0.713465
- | RE_POSITION Moving by 1.766237 -0.420787 0.579922
- | RE_POSITION Moving by 0.921676 0.359560 0.750691
- | RE_POSITION Moving by -0.441478 -0.528544 0.295097
- | RE_POSITION Moving by -1.160133 -0.230147 2.420476
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 223.62 PRESS = 0.0
- Etot = 21.6281 EKtot = 26.4409 EPtot = -4.8128
- BOND = 9.5216 ANGLE = 23.8165 DIHED = 26.5477
- 1-4 NB = 9.2910 1-4 EEL = 240.7534 VDWAALS = -8.5198
- EELEC = -306.2233 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.856134 -0.836832 0.968745
- | RE_POSITION Moving by -0.487695 1.241252 1.354690
- | RE_POSITION Moving by -0.600519 0.069203 0.464326
- | RE_POSITION Moving by -0.894105 1.404027 -1.788131
- | RE_POSITION Moving by -1.169476 1.759293 0.189421
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 329.14 PRESS = 0.0
- Etot = 42.0657 EKtot = 38.9174 EPtot = 3.1484
- BOND = 13.6771 ANGLE = 23.9635 DIHED = 33.2008
- 1-4 NB = 10.1703 1-4 EEL = 236.3732 VDWAALS = -6.7093
- EELEC = -307.5272 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.672498 -0.051369 -3.239122
- | RE_POSITION Moving by -0.532539 0.703955 -2.092529
- | RE_POSITION Moving by -0.619517 1.223143 -1.790316
- | RE_POSITION Moving by 1.026739 1.306874 0.043400
- | RE_POSITION Moving by -1.174554 0.357808 -2.276114
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 288.31 PRESS = 0.0
- Etot = 29.3400 EKtot = 34.0890 EPtot = -4.7490
- BOND = 4.7813 ANGLE = 21.8797 DIHED = 28.1257
- 1-4 NB = 10.3488 1-4 EEL = 236.1606 VDWAALS = -8.8471
- EELEC = -297.1981 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.279863 -2.888435 -1.468416
- | RE_POSITION Moving by 0.817765 -0.656158 0.688382
- | RE_POSITION Moving by -1.341162 0.267267 2.119486
- | RE_POSITION Moving by -0.792622 0.055104 1.048155
- | RE_POSITION Moving by 0.521540 1.756260 -0.610710
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 314.26 PRESS = 0.0
- Etot = 27.6754 EKtot = 37.1576 EPtot = -9.4822
- BOND = 12.9584 ANGLE = 16.7689 DIHED = 23.6712
- 1-4 NB = 12.0525 1-4 EEL = 238.8745 VDWAALS = -9.6350
- EELEC = -304.1726 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.530767 0.407685 -0.653951
- | RE_POSITION Moving by 0.254925 -0.006252 0.332229
- | RE_POSITION Moving by 1.284005 -0.998185 -0.915842
- | RE_POSITION Moving by 2.101432 -1.793226 1.693117
- | RE_POSITION Moving by 2.037290 -1.222476 -0.270443
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 308.82 PRESS = 0.0
- Etot = 31.5663 EKtot = 36.5139 EPtot = -4.9477
- BOND = 13.9171 ANGLE = 19.7845 DIHED = 29.3452
- 1-4 NB = 8.8600 1-4 EEL = 234.6491 VDWAALS = -8.4222
- EELEC = -303.0813 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.777058 -0.770072 0.273348
- | RE_POSITION Moving by -0.617718 -1.022137 0.212981
- | RE_POSITION Moving by 0.962021 -0.594771 -0.549620
- | RE_POSITION Moving by -1.842971 -1.678319 -1.908895
- | RE_POSITION Moving by -3.990951 0.687564 2.593834
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 241.19 PRESS = 0.0
- Etot = 27.3829 EKtot = 28.5177 EPtot = -1.1348
- BOND = 11.8834 ANGLE = 28.9002 DIHED = 26.5308
- 1-4 NB = 11.1172 1-4 EEL = 241.7391 VDWAALS = -8.3483
- EELEC = -312.9571 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.439773 -1.189735 -1.171147
- | RE_POSITION Moving by -0.991764 0.175227 -0.826627
- | RE_POSITION Moving by 1.311606 0.860934 -0.523614
- | RE_POSITION Moving by 0.795360 0.152826 -0.060824
- | RE_POSITION Moving by 0.045813 -2.118893 0.500302
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 314.45 PRESS = 0.0
- Etot = 33.8963 EKtot = 37.1803 EPtot = -3.2840
- BOND = 5.6260 ANGLE = 24.3231 DIHED = 25.1231
- 1-4 NB = 10.6527 1-4 EEL = 239.4071 VDWAALS = -8.4882
- EELEC = -299.9278 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.755627 0.824586 1.540511
- | RE_POSITION Moving by -1.473062 0.668028 1.928119
- | RE_POSITION Moving by -2.124277 -1.347381 0.440460
- | RE_POSITION Moving by -0.205754 1.285494 -0.488178
- | RE_POSITION Moving by 1.081100 0.316686 0.506945
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 300.36 PRESS = 0.0
- Etot = 29.3102 EKtot = 35.5136 EPtot = -6.2034
- BOND = 11.4462 ANGLE = 20.9329 DIHED = 29.0916
- 1-4 NB = 10.1474 1-4 EEL = 234.6828 VDWAALS = -6.7635
- EELEC = -305.7408 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.797438 -0.982608 -1.499344
- | RE_POSITION Moving by -0.264179 -0.603743 1.222767
- | RE_POSITION Moving by 0.924319 0.459380 0.547644
- | RE_POSITION Moving by -0.415834 0.110033 -1.080916
- | RE_POSITION Moving by -1.651143 -0.218730 -2.407650
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 266.32 PRESS = 0.0
- Etot = 32.6979 EKtot = 31.4897 EPtot = 1.2082
- BOND = 13.0729 ANGLE = 22.6264 DIHED = 32.9441
- 1-4 NB = 8.2189 1-4 EEL = 235.3583 VDWAALS = -8.0520
- EELEC = -302.9605 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.625611 -0.376100 -1.057980
- | RE_POSITION Moving by 0.703282 -0.349050 -0.342210
- | RE_POSITION Moving by -0.753794 -0.196509 -0.911800
- | RE_POSITION Moving by -3.111075 -1.039610 -0.868814
- | RE_POSITION Moving by -0.048381 0.091292 0.656758
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 312.30 PRESS = 0.0
- Etot = 32.9216 EKtot = 36.9256 EPtot = -4.0040
- BOND = 10.7624 ANGLE = 17.1460 DIHED = 26.9917
- 1-4 NB = 11.2361 1-4 EEL = 240.4112 VDWAALS = -5.2652
- EELEC = -305.2862 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.933110 -1.469880 0.383091
- | RE_POSITION Moving by -0.960514 -1.320548 -0.661405
- | RE_POSITION Moving by -1.546323 0.368826 -1.201707
- | RE_POSITION Moving by -1.538468 -0.795761 3.010390
- | RE_POSITION Moving by 0.695195 0.787397 0.071537
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 282.53 PRESS = 0.0
- Etot = 25.7072 EKtot = 33.4055 EPtot = -7.6983
- BOND = 6.0180 ANGLE = 20.7009 DIHED = 30.0341
- 1-4 NB = 10.2062 1-4 EEL = 231.4600 VDWAALS = -7.8568
- EELEC = -298.2608 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.566435 -0.111764 -0.741760
- | RE_POSITION Moving by 0.821775 0.783805 -0.669949
- | RE_POSITION Moving by 0.136519 0.365520 2.494636
- | RE_POSITION Moving by 0.118954 1.278875 -0.869675
- | RE_POSITION Moving by 0.237722 -0.138928 -0.885631
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 348.32 PRESS = 0.0
- Etot = 40.3112 EKtot = 41.1844 EPtot = -0.8732
- BOND = 5.8916 ANGLE = 30.0261 DIHED = 27.9188
- 1-4 NB = 11.9564 1-4 EEL = 248.3436 VDWAALS = -8.2999
- EELEC = -316.7100 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.215352 -1.621002 0.100822
- | RE_POSITION Moving by -0.394695 -1.412939 -2.656609
- | RE_POSITION Moving by -0.534199 0.885931 -1.555691
- | RE_POSITION Moving by -1.710904 0.575407 -1.114976
- | RE_POSITION Moving by 2.005745 0.255028 -0.665862
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 378.96 PRESS = 0.0
- Etot = 37.3304 EKtot = 44.8075 EPtot = -7.4770
- BOND = 6.4612 ANGLE = 18.6235 DIHED = 27.5821
- 1-4 NB = 9.3432 1-4 EEL = 234.7259 VDWAALS = -6.6755
- EELEC = -297.5373 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.856808 -0.318609 0.592921
- | RE_POSITION Moving by 0.433405 0.841335 0.348724
- | RE_POSITION Moving by 0.362711 1.420430 -1.570645
- | RE_POSITION Moving by -0.224798 0.048364 0.080490
- | RE_POSITION Moving by -1.190838 0.872800 -0.695395
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 389.88 PRESS = 0.0
- Etot = 46.5726 EKtot = 46.0984 EPtot = 0.4742
- BOND = 7.7329 ANGLE = 23.3235 DIHED = 30.3148
- 1-4 NB = 13.1352 1-4 EEL = 236.7469 VDWAALS = -5.6432
- EELEC = -305.1359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.232427 -0.709523 0.982642
- | RE_POSITION Moving by 2.897809 -0.943723 0.080079
- | RE_POSITION Moving by 0.561933 0.131598 0.945025
- | RE_POSITION Moving by 2.098076 0.393383 0.837674
- | RE_POSITION Moving by -1.764716 1.927792 -1.746746
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 400.04 PRESS = 0.0
- Etot = 40.5513 EKtot = 47.2999 EPtot = -6.7486
- BOND = 7.6051 ANGLE = 19.5293 DIHED = 25.4775
- 1-4 NB = 11.4215 1-4 EEL = 241.8482 VDWAALS = -6.8699
- EELEC = -305.7604 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.078266 1.516137 -1.440043
- | RE_POSITION Moving by 1.372436 -0.468993 -2.744974
- | RE_POSITION Moving by 0.962053 -0.820892 -0.537385
- | RE_POSITION Moving by -1.961552 -1.341582 0.527752
- | RE_POSITION Moving by 0.198344 0.142950 -1.470487
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 316.67 PRESS = 0.0
- Etot = 32.9125 EKtot = 37.4428 EPtot = -4.5303
- BOND = 8.7073 ANGLE = 19.8460 DIHED = 25.7145
- 1-4 NB = 14.4740 1-4 EEL = 243.9136 VDWAALS = -6.3321
- EELEC = -310.8536 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.088941 0.133772 -2.375669
- | RE_POSITION Moving by 0.786149 -0.889417 -1.718321
- | RE_POSITION Moving by 2.315390 -1.654557 -1.597116
- | RE_POSITION Moving by 2.988592 -1.690931 -0.661339
- | RE_POSITION Moving by 1.023924 1.432853 -0.439393
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 330.47 PRESS = 0.0
- Etot = 29.2168 EKtot = 39.0743 EPtot = -9.8575
- BOND = 7.3332 ANGLE = 19.9913 DIHED = 32.0486
- 1-4 NB = 7.7971 1-4 EEL = 238.7587 VDWAALS = -2.7865
- EELEC = -313.0000 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.028679 0.969984 -0.810146
- | RE_POSITION Moving by -0.580331 0.749261 -1.514618
- | RE_POSITION Moving by -0.883291 0.685466 0.809709
- | RE_POSITION Moving by 0.742275 -0.841418 0.792624
- | RE_POSITION Moving by 1.539095 0.459457 0.996507
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 255.82 PRESS = 0.0
- Etot = 29.7210 EKtot = 30.2471 EPtot = -0.5261
- BOND = 15.5802 ANGLE = 18.2367 DIHED = 29.1985
- 1-4 NB = 9.0549 1-4 EEL = 234.2581 VDWAALS = -9.7645
- EELEC = -297.0900 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.045768 -1.480812 -2.130111
- | RE_POSITION Moving by 1.050492 -2.006115 0.103973
- | RE_POSITION Moving by 1.111424 -3.138775 -0.468757
- | RE_POSITION Moving by -0.251860 -0.020317 0.421781
- | RE_POSITION Moving by 0.970465 0.424992 -1.274472
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 280.22 PRESS = 0.0
- Etot = 21.6180 EKtot = 33.1323 EPtot = -11.5143
- BOND = 8.5353 ANGLE = 18.7398 DIHED = 25.2972
- 1-4 NB = 10.3453 1-4 EEL = 238.0564 VDWAALS = -7.5152
- EELEC = -304.9731 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.141016 -0.105256 -1.327673
- | RE_POSITION Moving by -0.636031 1.879540 2.135490
- | RE_POSITION Moving by -1.104935 1.566373 2.166485
- | RE_POSITION Moving by 0.083665 1.156922 -0.340436
- | RE_POSITION Moving by -2.129454 1.063178 2.375430
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 314.21 PRESS = 0.0
- Etot = 36.5140 EKtot = 37.1513 EPtot = -0.6373
- BOND = 5.8569 ANGLE = 27.7797 DIHED = 28.1079
- 1-4 NB = 11.7556 1-4 EEL = 243.9885 VDWAALS = -6.2206
- EELEC = -311.9052 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.579105 0.215252 2.574259
- | RE_POSITION Moving by 1.628523 -1.988888 0.047379
- | RE_POSITION Moving by 1.614945 1.243714 -0.970757
- | RE_POSITION Moving by 3.200661 2.081325 -1.139958
- | RE_POSITION Moving by -0.222746 1.859916 -0.581877
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 271.72 PRESS = 0.0
- Etot = 24.7607 EKtot = 32.1273 EPtot = -7.3666
- BOND = 14.2204 ANGLE = 15.7452 DIHED = 29.4078
- 1-4 NB = 9.3005 1-4 EEL = 231.9938 VDWAALS = -7.3065
- EELEC = -300.7279 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.060329 1.395062 1.167036
- | RE_POSITION Moving by -0.869075 -0.182953 0.029821
- | RE_POSITION Moving by -1.237220 -1.334768 -0.378975
- | RE_POSITION Moving by -1.768638 0.490352 0.342633
- | RE_POSITION Moving by -2.055034 -2.694308 -0.389995
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 298.29 PRESS = 0.0
- Etot = 22.5082 EKtot = 35.2693 EPtot = -12.7612
- BOND = 7.3366 ANGLE = 18.4753 DIHED = 26.6664
- 1-4 NB = 10.0310 1-4 EEL = 238.0331 VDWAALS = -8.7588
- EELEC = -304.5448 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.567819 -1.574333 1.756975
- | RE_POSITION Moving by 1.907281 0.002585 2.861261
- | RE_POSITION Moving by -0.188753 0.994975 2.023127
- | RE_POSITION Moving by 0.079125 -1.116926 -1.655210
- | RE_POSITION Moving by -0.395963 0.059279 -0.218485
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 323.01 PRESS = 0.0
- Etot = 43.2316 EKtot = 38.1915 EPtot = 5.0401
- BOND = 8.6262 ANGLE = 27.2847 DIHED = 35.1928
- 1-4 NB = 9.0881 1-4 EEL = 234.2286 VDWAALS = -5.1663
- EELEC = -304.2140 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.739485 0.748029 0.564723
- | RE_POSITION Moving by 0.652808 -0.800645 0.965511
- | RE_POSITION Moving by 1.056053 -0.502847 0.329088
- | RE_POSITION Moving by 1.460272 -0.945236 -0.779058
- | RE_POSITION Moving by -0.089221 -0.124811 0.251790
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 310.08 PRESS = 0.0
- Etot = 27.0533 EKtot = 36.6631 EPtot = -9.6098
- BOND = 9.1158 ANGLE = 21.0484 DIHED = 29.6129
- 1-4 NB = 10.7741 1-4 EEL = 238.4546 VDWAALS = -6.2760
- EELEC = -312.3397 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.109929 -0.388647 -0.123568
- | RE_POSITION Moving by -3.197315 0.307737 0.040043
- | RE_POSITION Moving by -1.814282 0.449128 0.568666
- | RE_POSITION Moving by -1.032816 0.689869 0.873502
- | RE_POSITION Moving by -0.150226 3.554682 -2.601854
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 350.72 PRESS = 0.0
- Etot = 33.2305 EKtot = 41.4685 EPtot = -8.2380
- BOND = 8.5265 ANGLE = 18.1089 DIHED = 30.8890
- 1-4 NB = 8.9960 1-4 EEL = 235.5883 VDWAALS = -7.1590
- EELEC = -303.1877 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.190527 -1.094397 -0.537192
- | RE_POSITION Moving by -1.243849 -2.252955 -0.762404
- | RE_POSITION Moving by -0.361688 1.688173 0.901573
- | RE_POSITION Moving by 2.016928 -0.114246 1.050076
- | RE_POSITION Moving by 1.039547 0.964371 0.534745
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 282.24 PRESS = 0.0
- Etot = 33.2229 EKtot = 33.3717 EPtot = -0.1487
- BOND = 9.7561 ANGLE = 23.0562 DIHED = 28.9743
- 1-4 NB = 10.1054 1-4 EEL = 238.5277 VDWAALS = -5.7795
- EELEC = -304.7889 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.238410 1.811544 -1.120608
- | RE_POSITION Moving by 0.803549 -1.037221 0.281932
- | RE_POSITION Moving by 1.108133 -1.681447 -0.114690
- | RE_POSITION Moving by 0.272985 -1.904479 1.087507
- | RE_POSITION Moving by 1.233423 2.217578 0.338800
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 311.02 PRESS = 0.0
- Etot = 41.6825 EKtot = 36.7742 EPtot = 4.9083
- BOND = 6.1577 ANGLE = 32.2804 DIHED = 25.7652
- 1-4 NB = 9.7959 1-4 EEL = 241.4786 VDWAALS = -9.2269
- EELEC = -301.3426 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.543350 -0.112328 -0.041696
- | RE_POSITION Moving by -0.581232 1.347166 -0.523467
- | RE_POSITION Moving by -1.138689 -0.540399 0.620103
- | RE_POSITION Moving by 1.252576 -0.161362 -1.326163
- | RE_POSITION Moving by 1.510415 -2.640644 -1.787525
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 280.66 PRESS = 0.0
- Etot = 30.4092 EKtot = 33.1851 EPtot = -2.7759
- BOND = 11.0573 ANGLE = 18.6104 DIHED = 31.5748
- 1-4 NB = 8.5759 1-4 EEL = 235.0572 VDWAALS = -6.0298
- EELEC = -301.6217 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.858089 -0.386171 0.394873
- | RE_POSITION Moving by 2.110137 0.799766 1.908795
- | RE_POSITION Moving by 1.322918 1.289232 0.864846
- | RE_POSITION Moving by 0.713485 -0.024258 0.503431
- | RE_POSITION Moving by 3.354825 -0.500051 2.482761
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 344.71 PRESS = 0.0
- Etot = 45.3762 EKtot = 40.7579 EPtot = 4.6184
- BOND = 10.8725 ANGLE = 29.3317 DIHED = 27.4327
- 1-4 NB = 11.7154 1-4 EEL = 240.7036 VDWAALS = -5.4312
- EELEC = -310.0064 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.905199 -0.056887 2.836197
- | RE_POSITION Moving by -0.554778 0.202872 0.886879
- | RE_POSITION Moving by 1.968686 -0.938154 0.204873
- | RE_POSITION Moving by 1.681302 1.069089 0.181289
- | RE_POSITION Moving by -0.459098 -0.556271 0.393012
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 271.58 PRESS = 0.0
- Etot = 22.1385 EKtot = 32.1110 EPtot = -9.9726
- BOND = 3.8852 ANGLE = 18.5855 DIHED = 28.0633
- 1-4 NB = 10.7346 1-4 EEL = 237.8682 VDWAALS = -4.0351
- EELEC = -305.0743 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.935154 -0.110938 -0.590528
- | RE_POSITION Moving by -0.835450 2.612598 1.068908
- | RE_POSITION Moving by -0.476444 -0.740863 0.671688
- | RE_POSITION Moving by 0.518803 -1.208072 0.251799
- | RE_POSITION Moving by 0.035211 -0.298267 -0.249323
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 332.54 PRESS = 0.0
- Etot = 41.9977 EKtot = 39.3183 EPtot = 2.6794
- BOND = 8.2278 ANGLE = 27.5341 DIHED = 32.2800
- 1-4 NB = 11.6463 1-4 EEL = 239.9693 VDWAALS = -8.0095
- EELEC = -308.9685 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.262351 -1.759423 1.218212
- | RE_POSITION Moving by -1.031123 -1.870881 -1.710160
- | RE_POSITION Moving by -1.930890 0.458023 0.967485
- | RE_POSITION Moving by 0.255466 0.013445 1.705128
- | RE_POSITION Moving by 0.086872 -1.233784 1.022520
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 339.27 PRESS = 0.0
- Etot = 24.1432 EKtot = 40.1143 EPtot = -15.9711
- BOND = 7.8882 ANGLE = 12.5209 DIHED = 30.4064
- 1-4 NB = 10.1850 1-4 EEL = 236.9251 VDWAALS = -4.6397
- EELEC = -309.2569 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.006126 0.743489 -0.194959
- | RE_POSITION Moving by -2.438774 1.583246 0.560126
- | RE_POSITION Moving by -1.881283 0.498909 -0.202232
- | RE_POSITION Moving by 0.311277 -1.021615 0.426371
- | RE_POSITION Moving by -1.607224 -2.715371 0.541124
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 278.76 PRESS = 0.0
- Etot = 40.1011 EKtot = 32.9595 EPtot = 7.1416
- BOND = 11.4507 ANGLE = 30.3467 DIHED = 31.6670
- 1-4 NB = 10.4488 1-4 EEL = 239.6604 VDWAALS = -3.2903
- EELEC = -313.1418 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.633462 -2.456233 -0.281577
- | RE_POSITION Moving by 0.328670 -0.855101 1.177024
- | RE_POSITION Moving by 0.128719 -2.090455 1.480890
- | RE_POSITION Moving by -3.142347 1.515826 -0.871880
- | RE_POSITION Moving by -0.585726 -1.276364 -1.102932
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 316.58 PRESS = 0.0
- Etot = 29.7340 EKtot = 37.4317 EPtot = -7.6977
- BOND = 11.1477 ANGLE = 19.6354 DIHED = 29.7718
- 1-4 NB = 10.0740 1-4 EEL = 240.0025 VDWAALS = -6.5317
- EELEC = -311.7975 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.221665 -1.812224 -1.255799
- | RE_POSITION Moving by 0.003043 -0.470978 -0.310548
- | RE_POSITION Moving by -0.874375 1.993284 -0.562800
- | RE_POSITION Moving by -1.072272 0.669054 0.321056
- | RE_POSITION Moving by 0.816470 -0.287402 0.364294
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 229.99 PRESS = 0.0
- Etot = 23.0489 EKtot = 27.1932 EPtot = -4.1443
- BOND = 8.1357 ANGLE = 21.7077 DIHED = 26.8854
- 1-4 NB = 11.8096 1-4 EEL = 239.8034 VDWAALS = -6.6578
- EELEC = -305.8282 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.281984 -0.171410 2.676135
- | RE_POSITION Moving by -1.539885 -0.821178 -0.074823
- | RE_POSITION Moving by 0.165863 -0.171330 -2.760445
- | RE_POSITION Moving by 1.691016 -0.421199 -2.125106
- | RE_POSITION Moving by 1.634674 -0.986944 -2.378406
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 370.04 PRESS = 0.0
- Etot = 43.4138 EKtot = 43.7533 EPtot = -0.3395
- BOND = 11.2974 ANGLE = 19.6485 DIHED = 25.5782
- 1-4 NB = 11.1451 1-4 EEL = 235.7638 VDWAALS = -8.5182
- EELEC = -295.2544 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.677079 0.189855 -1.281441
- | RE_POSITION Moving by 0.730256 -1.215576 -0.136537
- | RE_POSITION Moving by 0.966459 0.096247 -0.955527
- | RE_POSITION Moving by 1.658911 0.700189 -0.191825
- | RE_POSITION Moving by -2.056895 2.249264 0.191069
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 298.14 PRESS = 0.0
- Etot = 34.4292 EKtot = 35.2518 EPtot = -0.8226
- BOND = 11.0009 ANGLE = 22.1634 DIHED = 30.5382
- 1-4 NB = 11.0241 1-4 EEL = 240.0634 VDWAALS = -4.2709
- EELEC = -311.3418 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.182205 3.611494 -1.379088
- | RE_POSITION Moving by 1.220846 -0.759599 -1.260966
- | RE_POSITION Moving by -0.690083 -0.612283 0.160678
- | RE_POSITION Moving by 1.683633 0.424166 -0.115416
- | RE_POSITION Moving by -0.292247 -1.428851 2.357454
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 295.10 PRESS = 0.0
- Etot = 22.6064 EKtot = 34.8926 EPtot = -12.2862
- BOND = 6.6238 ANGLE = 19.2875 DIHED = 23.3891
- 1-4 NB = 9.3814 1-4 EEL = 240.0932 VDWAALS = -3.8754
- EELEC = -307.1858 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.869717 -0.001257 1.652771
- | RE_POSITION Moving by 0.037704 0.340345 -0.798619
- | RE_POSITION Moving by 0.778391 -2.372956 0.360938
- | RE_POSITION Moving by -0.197785 -0.481909 1.263813
- | RE_POSITION Moving by -1.784384 0.303039 -0.125488
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 223.33 PRESS = 0.0
- Etot = 14.5153 EKtot = 26.4063 EPtot = -11.8910
- BOND = 7.0502 ANGLE = 15.3172 DIHED = 28.2319
- 1-4 NB = 10.1610 1-4 EEL = 238.7616 VDWAALS = -6.2139
- EELEC = -305.1991 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.305097 -0.684214 1.274201
- | RE_POSITION Moving by 0.419653 -0.311941 -2.529918
- | RE_POSITION Moving by -0.115945 0.913858 -0.522576
- | RE_POSITION Moving by 0.525309 0.834620 -0.349245
- | RE_POSITION Moving by -0.376689 1.319374 0.177221
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 334.57 PRESS = 0.0
- Etot = 39.3287 EKtot = 39.5592 EPtot = -0.2305
- BOND = 7.9083 ANGLE = 22.8564 DIHED = 30.4482
- 1-4 NB = 11.4406 1-4 EEL = 246.3726 VDWAALS = -7.8753
- EELEC = -311.3814 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.701978 0.313350 0.508797
- | RE_POSITION Moving by 0.039707 -2.833947 1.970029
- | RE_POSITION Moving by 2.676289 -2.210644 0.904364
- | RE_POSITION Moving by 1.947602 0.166083 0.904842
- | RE_POSITION Moving by 1.143496 -0.546951 0.533602
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 363.40 PRESS = 0.0
- Etot = 41.1806 EKtot = 42.9681 EPtot = -1.7875
- BOND = 11.3680 ANGLE = 23.5369 DIHED = 27.6233
- 1-4 NB = 10.0432 1-4 EEL = 232.4210 VDWAALS = -8.3317
- EELEC = -298.4482 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.215972 -0.344739 0.012838
- | RE_POSITION Moving by 1.342731 0.081638 1.402904
- | RE_POSITION Moving by 2.706382 1.025506 -0.365732
- | RE_POSITION Moving by 0.804837 1.030358 0.042797
- | RE_POSITION Moving by 0.043996 1.576928 -0.216763
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 311.12 PRESS = 0.0
- Etot = 27.1729 EKtot = 36.7864 EPtot = -9.6136
- BOND = 6.3991 ANGLE = 24.5966 DIHED = 28.6579
- 1-4 NB = 12.3090 1-4 EEL = 237.0913 VDWAALS = -8.0626
- EELEC = -310.6048 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.056152 2.070910 0.400013
- | RE_POSITION Moving by -3.128526 -1.437773 0.513204
- | RE_POSITION Moving by -1.019168 -1.117270 0.713171
- | RE_POSITION Moving by 0.475857 -1.962717 -0.971318
- | RE_POSITION Moving by -1.147634 -1.188130 3.131818
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 305.39 PRESS = 0.0
- Etot = 27.9212 EKtot = 36.1089 EPtot = -8.1877
- BOND = 5.2223 ANGLE = 21.5466 DIHED = 26.4889
- 1-4 NB = 11.5307 1-4 EEL = 238.6948 VDWAALS = -2.7818
- EELEC = -308.8893 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.121133 1.465354 -1.936415
- | RE_POSITION Moving by 0.153573 1.821071 -2.796817
- | RE_POSITION Moving by -1.094872 0.447452 1.570518
- | RE_POSITION Moving by -2.560926 -2.330659 -2.216587
- | RE_POSITION Moving by 1.943108 -0.873884 -0.314553
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 259.42 PRESS = 0.0
- Etot = 22.0150 EKtot = 30.6734 EPtot = -8.6584
- BOND = 6.9735 ANGLE = 19.5878 DIHED = 30.2446
- 1-4 NB = 10.2410 1-4 EEL = 241.4439 VDWAALS = -6.9247
- EELEC = -310.2245 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.888428 0.678624 -0.565043
- | RE_POSITION Moving by -0.970001 -1.117541 -1.164809
- | RE_POSITION Moving by -0.560639 -0.979663 -0.466951
- | RE_POSITION Moving by -0.294507 0.768027 -0.935281
- | RE_POSITION Moving by 1.161542 0.786881 -1.109253
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 331.57 PRESS = 0.0
- Etot = 28.4209 EKtot = 39.2047 EPtot = -10.7838
- BOND = 8.9974 ANGLE = 15.4760 DIHED = 28.0455
- 1-4 NB = 10.4287 1-4 EEL = 243.6127 VDWAALS = -6.8027
- EELEC = -310.5413 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.670706 -0.136391 -1.322256
- | RE_POSITION Moving by -1.575734 0.578983 -0.631059
- | RE_POSITION Moving by 0.795987 0.922457 -0.669492
- | RE_POSITION Moving by -2.477827 0.212377 0.311492
- | RE_POSITION Moving by 0.672259 -0.248434 -0.758291
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 309.29 PRESS = 0.0
- Etot = 32.8322 EKtot = 36.5694 EPtot = -3.7372
- BOND = 6.8039 ANGLE = 19.7428 DIHED = 31.5496
- 1-4 NB = 11.1290 1-4 EEL = 237.2910 VDWAALS = -5.9967
- EELEC = -304.2569 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.170517 0.542457 0.457446
- | RE_POSITION Moving by 1.345423 1.072708 1.789133
- | RE_POSITION Moving by 2.382623 1.357747 3.579472
- | RE_POSITION Moving by 2.499447 2.680729 0.248115
- | RE_POSITION Moving by -1.597268 -0.350932 -1.624447
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 271.64 PRESS = 0.0
- Etot = 31.1052 EKtot = 32.1180 EPtot = -1.0127
- BOND = 11.3107 ANGLE = 19.3124 DIHED = 28.2626
- 1-4 NB = 11.3971 1-4 EEL = 240.4871 VDWAALS = -3.3870
- EELEC = -308.3956 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.980015 -1.496314 0.174893
- | RE_POSITION Moving by -3.098040 -1.962156 -0.303389
- | RE_POSITION Moving by 0.925608 0.574745 -0.709715
- | RE_POSITION Moving by 1.476504 0.203854 -1.053792
- | RE_POSITION Moving by -1.634734 -0.078492 0.079447
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 299.45 PRESS = 0.0
- Etot = 37.0824 EKtot = 35.4064 EPtot = 1.6759
- BOND = 8.3627 ANGLE = 21.6989 DIHED = 29.9985
- 1-4 NB = 10.2558 1-4 EEL = 242.7020 VDWAALS = -7.8400
- EELEC = -303.5020 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.180420 -0.440702 -1.939603
- | RE_POSITION Moving by 0.806295 1.102771 -0.756411
- | RE_POSITION Moving by 0.393056 1.838769 1.933142
- | RE_POSITION Moving by -0.257544 3.351459 -0.567279
- | RE_POSITION Moving by -1.736130 1.746291 -1.583632
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 318.01 PRESS = 0.0
- Etot = 23.3755 EKtot = 37.6008 EPtot = -14.2252
- BOND = 8.2248 ANGLE = 19.2976 DIHED = 26.2173
- 1-4 NB = 10.3402 1-4 EEL = 238.4373 VDWAALS = -7.6232
- EELEC = -309.1191 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.626652 -0.465509 -0.581365
- | RE_POSITION Moving by 0.766658 1.889958 -0.360578
- | RE_POSITION Moving by -0.068384 0.846801 1.440224
- | RE_POSITION Moving by -0.768616 1.081222 -1.539370
- | RE_POSITION Moving by -1.369117 -1.985509 -2.654816
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 306.42 PRESS = 0.0
- Etot = 27.0340 EKtot = 36.2307 EPtot = -9.1967
- BOND = 6.7477 ANGLE = 22.3717 DIHED = 31.2225
- 1-4 NB = 11.2562 1-4 EEL = 243.5864 VDWAALS = -6.7664
- EELEC = -317.6148 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.537611 0.089861 -2.564068
- | RE_POSITION Moving by -1.710594 -1.374636 0.760522
- | RE_POSITION Moving by 0.558656 -1.495066 0.203135
- | RE_POSITION Moving by 1.235870 1.426556 0.547234
- | RE_POSITION Moving by 1.169104 2.779761 3.904713
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 341.42 PRESS = 0.0
- Etot = 29.0748 EKtot = 40.3692 EPtot = -11.2944
- BOND = 10.9483 ANGLE = 15.4973 DIHED = 24.4045
- 1-4 NB = 10.2617 1-4 EEL = 236.3945 VDWAALS = -5.9318
- EELEC = -302.8689 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.653637 2.301209 0.972905
- | RE_POSITION Moving by 0.379091 1.574121 0.650423
- | RE_POSITION Moving by -1.355394 -0.022550 -0.741176
- | RE_POSITION Moving by -0.337904 1.830670 0.468620
- | RE_POSITION Moving by 3.701893 1.737482 -0.870668
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 339.55 PRESS = 0.0
- Etot = 36.0752 EKtot = 40.1478 EPtot = -4.0726
- BOND = 7.9163 ANGLE = 21.9109 DIHED = 28.5527
- 1-4 NB = 8.8900 1-4 EEL = 236.3914 VDWAALS = -6.4043
- EELEC = -301.3296 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.621965 0.345490 -0.752088
- | RE_POSITION Moving by -0.445826 0.056133 -0.856768
- | RE_POSITION Moving by -1.965939 -1.384600 0.405416
- | RE_POSITION Moving by -1.937177 -1.652073 -0.703022
- | RE_POSITION Moving by 0.472686 -1.144858 0.258479
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 304.67 PRESS = 0.0
- Etot = 27.7048 EKtot = 36.0239 EPtot = -8.3191
- BOND = 12.6726 ANGLE = 18.8749 DIHED = 25.0521
- 1-4 NB = 9.7656 1-4 EEL = 238.4412 VDWAALS = -8.1125
- EELEC = -305.0130 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.677858 -0.745670 -0.139135
- | RE_POSITION Moving by -2.643067 -0.493077 -1.301149
- | RE_POSITION Moving by -1.613389 -2.067987 -1.792457
- | RE_POSITION Moving by -0.601552 0.112220 1.528850
- | RE_POSITION Moving by -1.557295 -1.015059 1.751476
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 388.04 PRESS = 0.0
- Etot = 45.8579 EKtot = 45.8815 EPtot = -0.0236
- BOND = 11.4080 ANGLE = 25.8184 DIHED = 27.1844
- 1-4 NB = 8.6254 1-4 EEL = 238.2922 VDWAALS = -4.3154
- EELEC = -307.0366 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.706289 -0.573279 1.178767
- | RE_POSITION Moving by -0.639108 1.139393 -0.695590
- | RE_POSITION Moving by -1.199897 2.389743 -1.902826
- | RE_POSITION Moving by -0.445956 1.981807 0.967277
- | RE_POSITION Moving by 0.695641 -1.546740 0.656972
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 292.61 PRESS = 0.0
- Etot = 30.7739 EKtot = 34.5975 EPtot = -3.8235
- BOND = 7.7812 ANGLE = 26.3894 DIHED = 25.2306
- 1-4 NB = 12.4473 1-4 EEL = 239.3029 VDWAALS = -7.2891
- EELEC = -307.6859 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.301826 -0.530448 -0.644475
- | RE_POSITION Moving by 0.025253 0.833776 -0.711537
- | RE_POSITION Moving by 1.484758 -2.194955 -0.837802
- | RE_POSITION Moving by 0.694819 -1.156842 0.898960
- | RE_POSITION Moving by 1.946907 1.254673 -0.155585
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 355.99 PRESS = 0.0
- Etot = 34.7797 EKtot = 42.0910 EPtot = -7.3113
- BOND = 6.7535 ANGLE = 20.3160 DIHED = 28.1925
- 1-4 NB = 10.7059 1-4 EEL = 238.0303 VDWAALS = -6.6616
- EELEC = -304.6479 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.696061 1.291949 -1.559937
- | RE_POSITION Moving by 0.977871 -1.398092 -0.463059
- | RE_POSITION Moving by 1.944571 1.034696 -2.171038
- | RE_POSITION Moving by 3.232641 1.547698 -2.353015
- | RE_POSITION Moving by -0.594189 1.895225 -0.992652
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 256.32 PRESS = 0.0
- Etot = 29.3881 EKtot = 30.3063 EPtot = -0.9182
- BOND = 12.4998 ANGLE = 17.8417 DIHED = 30.2684
- 1-4 NB = 10.7644 1-4 EEL = 234.6858 VDWAALS = -9.6475
- EELEC = -297.3308 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.523888 0.188285 -0.355034
- | RE_POSITION Moving by 1.925551 1.454041 3.147650
- | RE_POSITION Moving by 0.891612 -1.346051 -1.521226
- | RE_POSITION Moving by 0.918442 0.122094 -0.580029
- | RE_POSITION Moving by -0.387227 -0.386003 -0.333046
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 267.23 PRESS = 0.0
- Etot = 29.4263 EKtot = 31.5969 EPtot = -2.1707
- BOND = 8.3262 ANGLE = 24.3246 DIHED = 28.8173
- 1-4 NB = 11.8771 1-4 EEL = 238.0616 VDWAALS = -8.6371
- EELEC = -304.9405 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.348312 1.439794 2.645295
- | RE_POSITION Moving by -1.983526 0.218893 1.531159
- | RE_POSITION Moving by 1.470283 -2.081051 -0.974720
- | RE_POSITION Moving by -0.517740 -1.414948 0.081479
- | RE_POSITION Moving by 0.740838 0.295362 -0.520312
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 262.39 PRESS = 0.0
- Etot = 19.4765 EKtot = 31.0246 EPtot = -11.5481
- BOND = 7.1827 ANGLE = 16.9058 DIHED = 30.1700
- 1-4 NB = 8.6136 1-4 EEL = 235.0671 VDWAALS = -8.8561
- EELEC = -300.6312 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.194439 0.109050 -0.158356
- | RE_POSITION Moving by -1.770717 -2.068075 -1.034998
- | RE_POSITION Moving by -1.546288 -1.270234 -1.900891
- | RE_POSITION Moving by -2.003912 -1.556056 -0.911381
- | RE_POSITION Moving by 1.599942 -1.435394 2.277303
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 259.76 PRESS = 0.0
- Etot = 36.6148 EKtot = 30.7136 EPtot = 5.9012
- BOND = 13.6050 ANGLE = 23.2254 DIHED = 29.4206
- 1-4 NB = 11.8658 1-4 EEL = 240.0308 VDWAALS = -4.3610
- EELEC = -307.8853 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.562616 -1.079758 0.633546
- | RE_POSITION Moving by 2.109339 -0.974802 1.145002
- | RE_POSITION Moving by -0.840278 -0.673158 0.822758
- | RE_POSITION Moving by -1.840770 0.720684 -1.249078
- | RE_POSITION Moving by -1.142994 0.299410 2.751440
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 367.31 PRESS = 0.0
- Etot = 40.9262 EKtot = 43.4296 EPtot = -2.5034
- BOND = 6.1510 ANGLE = 21.7473 DIHED = 30.9713
- 1-4 NB = 13.1658 1-4 EEL = 240.6272 VDWAALS = -5.0484
- EELEC = -310.1177 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.563572 1.667522 -1.157211
- | RE_POSITION Moving by 0.761227 1.691087 -2.041981
- | RE_POSITION Moving by -0.146118 0.186635 2.110929
- | RE_POSITION Moving by -0.477807 1.689018 -1.946340
- | RE_POSITION Moving by 1.059891 0.271820 -3.768614
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 310.50 PRESS = 0.0
- Etot = 36.7006 EKtot = 36.7125 EPtot = -0.0119
- BOND = 7.1039 ANGLE = 28.1495 DIHED = 26.8033
- 1-4 NB = 7.0044 1-4 EEL = 232.7175 VDWAALS = -7.5850
- EELEC = -294.2055 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.348012 1.849785 -2.727830
- | RE_POSITION Moving by -0.548685 1.058891 -0.690722
- | RE_POSITION Moving by 0.846303 1.187538 1.647869
- | RE_POSITION Moving by 0.471617 1.807020 -1.068493
- | RE_POSITION Moving by -0.567294 1.550404 -0.278583
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 273.14 PRESS = 0.0
- Etot = 28.4982 EKtot = 32.2952 EPtot = -3.7969
- BOND = 12.5728 ANGLE = 20.4074 DIHED = 25.0606
- 1-4 NB = 10.3438 1-4 EEL = 236.6260 VDWAALS = -5.0375
- EELEC = -303.7700 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.918078 1.039846 -0.428850
- | RE_POSITION Moving by 0.403388 1.193949 -0.060852
- | RE_POSITION Moving by 0.694226 -1.668122 0.089817
- | RE_POSITION Moving by -0.816256 -1.032404 1.225960
- | RE_POSITION Moving by -1.569816 0.767107 -2.411743
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 288.47 PRESS = 0.0
- Etot = 27.2877 EKtot = 34.1084 EPtot = -6.8208
- BOND = 11.0578 ANGLE = 19.2130 DIHED = 27.3846
- 1-4 NB = 11.1709 1-4 EEL = 234.5150 VDWAALS = -6.0897
- EELEC = -304.0724 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.140806 0.745133 0.808040
- | RE_POSITION Moving by 0.144480 2.006520 -0.288828
- | RE_POSITION Moving by 0.840049 1.780170 -2.949663
- | RE_POSITION Moving by 2.879651 -0.495309 -4.322883
- | RE_POSITION Moving by -0.362020 -1.753549 -1.564023
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 314.88 PRESS = 0.0
- Etot = 36.1769 EKtot = 37.2305 EPtot = -1.0536
- BOND = 12.8593 ANGLE = 21.6147 DIHED = 29.3566
- 1-4 NB = 10.0491 1-4 EEL = 235.5365 VDWAALS = -6.5493
- EELEC = -303.9206 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.483891 -0.246813 0.598846
- | RE_POSITION Moving by -0.540367 1.004413 -0.636877
- | RE_POSITION Moving by 0.058475 -1.502873 0.188399
- | RE_POSITION Moving by -1.983913 -0.896793 -0.690749
- | RE_POSITION Moving by -0.130968 -0.927782 0.779982
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 274.12 PRESS = 0.0
- Etot = 20.4074 EKtot = 32.4111 EPtot = -12.0037
- BOND = 7.0661 ANGLE = 18.7517 DIHED = 29.2806
- 1-4 NB = 12.5308 1-4 EEL = 242.3313 VDWAALS = -7.1698
- EELEC = -314.7944 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.740535 -2.590759 -1.019946
- | RE_POSITION Moving by 0.609341 0.181823 -2.789215
- | RE_POSITION Moving by -0.802189 0.079938 -0.778008
- | RE_POSITION Moving by 0.769398 3.128174 -0.624609
- | RE_POSITION Moving by -0.854203 -0.272744 1.212058
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 361.90 PRESS = 0.0
- Etot = 34.4037 EKtot = 42.7901 EPtot = -8.3863
- BOND = 7.2470 ANGLE = 18.9427 DIHED = 28.5925
- 1-4 NB = 9.2161 1-4 EEL = 234.2589 VDWAALS = -8.4272
- EELEC = -298.2165 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.498659 -1.609146 0.301043
- | RE_POSITION Moving by -1.011711 -2.741025 1.971150
- | RE_POSITION Moving by -1.234325 0.254157 0.935752
- | RE_POSITION Moving by 0.961922 -1.256188 3.598209
- | RE_POSITION Moving by 0.862292 -0.752832 2.685523
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 326.07 PRESS = 0.0
- Etot = 32.8992 EKtot = 38.5541 EPtot = -5.6549
- BOND = 7.3684 ANGLE = 16.8965 DIHED = 28.2069
- 1-4 NB = 8.6963 1-4 EEL = 234.6418 VDWAALS = -5.2291
- EELEC = -296.2358 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.110369 -0.632337 0.819161
- | RE_POSITION Moving by 1.319231 0.940028 1.548793
- | RE_POSITION Moving by -1.747622 1.330654 3.642808
- | RE_POSITION Moving by 0.243197 -0.005462 1.184594
- | RE_POSITION Moving by 0.570663 -0.263920 1.102642
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 243.38 PRESS = 0.0
- Etot = 24.8525 EKtot = 28.7772 EPtot = -3.9247
- BOND = 7.8700 ANGLE = 20.0994 DIHED = 28.3088
- 1-4 NB = 13.2553 1-4 EEL = 245.1071 VDWAALS = -6.7218
- EELEC = -311.8434 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.132740 -2.581874 1.015144
- | RE_POSITION Moving by 0.238320 -3.132358 0.865046
- | RE_POSITION Moving by -0.524465 1.379179 1.203850
- | RE_POSITION Moving by -0.110117 0.948413 2.230322
- | RE_POSITION Moving by 1.629519 0.455217 0.391289
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 282.93 PRESS = 0.0
- Etot = 33.5692 EKtot = 33.4529 EPtot = 0.1164
- BOND = 7.7702 ANGLE = 22.8388 DIHED = 35.2146
- 1-4 NB = 10.4866 1-4 EEL = 236.7272 VDWAALS = -6.2298
- EELEC = -306.6914 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.223742 0.224921 1.755327
- | RE_POSITION Moving by -2.121246 -4.130594 1.520041
- | RE_POSITION Moving by -1.418299 -3.040411 1.235168
- | RE_POSITION Moving by -1.273170 -1.000661 1.262187
- | RE_POSITION Moving by -0.030693 -1.312047 0.454324
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 374.92 PRESS = 0.0
- Etot = 32.9431 EKtot = 44.3295 EPtot = -11.3864
- BOND = 7.3406 ANGLE = 19.7857 DIHED = 27.4071
- 1-4 NB = 10.2366 1-4 EEL = 235.5881 VDWAALS = -7.3702
- EELEC = -304.3742 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.383248 -0.414820 -0.575789
- | RE_POSITION Moving by -1.920778 -1.681970 -0.777963
- | RE_POSITION Moving by -1.451816 0.191998 -0.602960
- | RE_POSITION Moving by 0.679407 -1.429555 -1.372438
- | RE_POSITION Moving by 0.877440 -3.414782 0.601974
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 267.37 PRESS = 0.0
- Etot = 25.4064 EKtot = 31.6138 EPtot = -6.2074
- BOND = 8.6515 ANGLE = 19.4093 DIHED = 31.4003
- 1-4 NB = 11.0048 1-4 EEL = 242.0766 VDWAALS = -9.7669
- EELEC = -308.9828 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.279829 -0.040101 0.272837
- | RE_POSITION Moving by -1.016038 -0.449967 -1.313787
- | RE_POSITION Moving by -3.406261 0.400585 -1.640021
- | RE_POSITION Moving by -1.231028 -0.665870 -0.662976
- | RE_POSITION Moving by -1.102524 -3.316895 -1.630567
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 325.24 PRESS = 0.0
- Etot = 33.1993 EKtot = 38.4553 EPtot = -5.2560
- BOND = 9.6188 ANGLE = 17.6874 DIHED = 29.7054
- 1-4 NB = 8.6699 1-4 EEL = 237.4421 VDWAALS = -9.2812
- EELEC = -299.0984 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.667790 -0.154699 0.504108
- | RE_POSITION Moving by 0.952289 -0.929573 2.016852
- | RE_POSITION Moving by 1.343699 1.602819 -0.201418
- | RE_POSITION Moving by 0.845389 0.596772 -1.428368
- | RE_POSITION Moving by -0.816812 -0.020960 1.393867
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 333.70 PRESS = 0.0
- Etot = 27.4028 EKtot = 39.4561 EPtot = -12.0534
- BOND = 11.8532 ANGLE = 19.5728 DIHED = 25.3199
- 1-4 NB = 10.4104 1-4 EEL = 234.6015 VDWAALS = -8.4103
- EELEC = -305.4010 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.236668 -2.995184 2.042175
- | RE_POSITION Moving by 0.412506 -1.928161 1.522177
- | RE_POSITION Moving by -0.079066 0.200092 -0.876745
- | RE_POSITION Moving by -0.704516 -0.383847 -0.946078
- | RE_POSITION Moving by -1.902571 0.631630 -0.463935
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 313.12 PRESS = 0.0
- Etot = 26.3332 EKtot = 37.0229 EPtot = -10.6897
- BOND = 10.3836 ANGLE = 18.4067 DIHED = 22.8064
- 1-4 NB = 9.6519 1-4 EEL = 243.6639 VDWAALS = -9.4072
- EELEC = -306.1950 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.956970 -2.206999 -1.071381
- | RE_POSITION Moving by 3.367074 1.311287 0.479925
- | RE_POSITION Moving by 0.443052 0.389558 1.757848
- | RE_POSITION Moving by 1.241819 2.154726 0.052924
- | RE_POSITION Moving by -0.627887 1.366916 -1.146812
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 394.49 PRESS = 0.0
- Etot = 36.0453 EKtot = 46.6441 EPtot = -10.5988
- BOND = 10.5957 ANGLE = 12.5185 DIHED = 26.1074
- 1-4 NB = 9.2100 1-4 EEL = 240.8257 VDWAALS = -6.7459
- EELEC = -303.1102 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.471111 2.955756 0.104750
- | RE_POSITION Moving by -0.505458 0.274326 -1.070467
- | RE_POSITION Moving by 1.033124 1.717074 -1.759402
- | RE_POSITION Moving by -1.803684 0.144102 -1.868399
- | RE_POSITION Moving by 0.016559 -0.632051 0.088010
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 332.84 PRESS = 0.0
- Etot = 26.0262 EKtot = 39.3542 EPtot = -13.3280
- BOND = 7.6190 ANGLE = 17.4422 DIHED = 26.9754
- 1-4 NB = 8.6767 1-4 EEL = 231.1438 VDWAALS = -8.1492
- EELEC = -297.0359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.251604 -0.692148 0.110992
- | RE_POSITION Moving by -0.740408 -1.217424 0.497791
- | RE_POSITION Moving by 1.447339 -0.868883 0.516979
- | RE_POSITION Moving by 0.092310 -1.149573 0.767314
- | RE_POSITION Moving by -0.103971 0.460553 0.966359
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 338.45 PRESS = 0.0
- Etot = 30.0703 EKtot = 40.0174 EPtot = -9.9471
- BOND = 9.4637 ANGLE = 20.8245 DIHED = 25.4801
- 1-4 NB = 10.5239 1-4 EEL = 242.3052 VDWAALS = -5.1529
- EELEC = -313.3916 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.024008 2.398847 -0.289655
- | RE_POSITION Moving by -2.354798 1.205941 -0.508312
- | RE_POSITION Moving by 0.512376 -0.824500 -0.582898
- | RE_POSITION Moving by 2.510015 0.991600 -0.576488
- | RE_POSITION Moving by 0.446670 2.174997 -1.444716
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 282.40 PRESS = 0.0
- Etot = 31.9031 EKtot = 33.3907 EPtot = -1.4877
- BOND = 11.7192 ANGLE = 24.5304 DIHED = 28.4142
- 1-4 NB = 9.4947 1-4 EEL = 237.3962 VDWAALS = -6.6957
- EELEC = -306.3467 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.092554 0.443279 -1.150636
- | RE_POSITION Moving by 0.821652 0.924255 -1.010591
- | RE_POSITION Moving by 0.863042 -0.484776 -0.552350
- | RE_POSITION Moving by -1.067674 -0.003906 1.761509
- | RE_POSITION Moving by -1.076526 -1.270097 1.871703
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 354.66 PRESS = 0.0
- Etot = 33.9214 EKtot = 41.9343 EPtot = -8.0129
- BOND = 6.0167 ANGLE = 18.2301 DIHED = 27.8608
- 1-4 NB = 12.3385 1-4 EEL = 235.6261 VDWAALS = -8.3412
- EELEC = -299.7440 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.468184 0.004089 -0.008965
- | RE_POSITION Moving by 0.000503 0.782593 -1.885465
- | RE_POSITION Moving by -1.262141 -3.426628 1.754425
- | RE_POSITION Moving by -1.152741 -2.162232 1.056741
- | RE_POSITION Moving by -0.057594 0.024552 -0.412043
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 335.28 PRESS = 0.0
- Etot = 35.3122 EKtot = 39.6425 EPtot = -4.3303
- BOND = 6.9457 ANGLE = 22.5719 DIHED = 26.4431
- 1-4 NB = 10.1666 1-4 EEL = 237.4573 VDWAALS = -7.7436
- EELEC = -300.1712 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.895050 0.728126 0.868437
- | RE_POSITION Moving by -1.334702 0.088246 0.123830
- | RE_POSITION Moving by -2.064101 0.551302 -0.421951
- | RE_POSITION Moving by -1.307848 -1.446833 -0.417195
- | RE_POSITION Moving by 1.024049 -0.528074 -0.050467
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 370.60 PRESS = 0.0
- Etot = 36.2328 EKtot = 43.8195 EPtot = -7.5867
- BOND = 10.1370 ANGLE = 19.5435 DIHED = 26.3059
- 1-4 NB = 10.0366 1-4 EEL = 239.6411 VDWAALS = -8.7645
- EELEC = -304.4863 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.302529 -1.146072 0.976863
- | RE_POSITION Moving by 1.327421 -0.623184 1.677040
- | RE_POSITION Moving by -1.507231 -0.264437 1.107718
- | RE_POSITION Moving by -2.478886 1.714610 0.841395
- | RE_POSITION Moving by -3.085700 0.452003 1.144030
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 224.46 PRESS = 0.0
- Etot = 20.7501 EKtot = 26.5392 EPtot = -5.7891
- BOND = 9.9312 ANGLE = 24.9620 DIHED = 25.2324
- 1-4 NB = 9.1632 1-4 EEL = 239.5929 VDWAALS = -6.5657
- EELEC = -308.1052 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.799833 -0.287278 -0.293940
- | RE_POSITION Moving by -0.443050 1.595086 1.773600
- | RE_POSITION Moving by 0.094964 -0.250983 1.630295
- | RE_POSITION Moving by 0.264225 -0.628560 1.809722
- | RE_POSITION Moving by 1.618582 -1.478946 0.105493
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 267.41 PRESS = 0.0
- Etot = 25.2060 EKtot = 31.6175 EPtot = -6.4115
- BOND = 13.3568 ANGLE = 11.7879 DIHED = 26.6366
- 1-4 NB = 9.6670 1-4 EEL = 234.2494 VDWAALS = -8.0800
- EELEC = -294.0292 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.598788 1.616709 -2.021679
- | RE_POSITION Moving by 0.170087 3.465239 -0.729485
- | RE_POSITION Moving by -0.761994 0.485893 0.882973
- | RE_POSITION Moving by 1.124876 -2.013585 2.080045
- | RE_POSITION Moving by 0.477354 0.301176 -0.095900
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 307.57 PRESS = 0.0
- Etot = 30.0817 EKtot = 36.3670 EPtot = -6.2853
- BOND = 6.8818 ANGLE = 19.7179 DIHED = 28.0082
- 1-4 NB = 9.3274 1-4 EEL = 239.8550 VDWAALS = -5.2162
- EELEC = -304.8594 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.821386 3.283759 -1.248272
- | RE_POSITION Moving by -0.392747 0.366396 -0.333332
- | RE_POSITION Moving by 2.167720 0.183145 2.447574
- | RE_POSITION Moving by 2.721588 1.289730 1.148194
- | RE_POSITION Moving by 0.178187 -1.639232 0.981995
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 275.94 PRESS = 0.0
- Etot = 22.3130 EKtot = 32.6261 EPtot = -10.3131
- BOND = 9.9471 ANGLE = 20.7512 DIHED = 26.5038
- 1-4 NB = 8.8427 1-4 EEL = 233.2019 VDWAALS = -5.8776
- EELEC = -303.6822 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.082325 1.529505 1.877306
- | RE_POSITION Moving by -0.751303 0.780744 -0.545415
- | RE_POSITION Moving by 1.011017 1.033604 -0.274475
- | RE_POSITION Moving by 3.037025 0.267240 -1.171292
- | RE_POSITION Moving by 0.710056 1.953463 -0.761188
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 333.48 PRESS = 0.0
- Etot = 34.6601 EKtot = 39.4303 EPtot = -4.7702
- BOND = 12.2503 ANGLE = 18.2267 DIHED = 29.3845
- 1-4 NB = 8.7662 1-4 EEL = 236.8419 VDWAALS = -10.3346
- EELEC = -299.9053 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.951340 1.051933 -1.267500
- | RE_POSITION Moving by 1.920108 -0.249113 1.619365
- | RE_POSITION Moving by 2.134593 -1.168598 1.935392
- | RE_POSITION Moving by 2.349997 -0.874050 -1.080497
- | RE_POSITION Moving by 1.879339 2.012822 -1.528515
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 232.41 PRESS = 0.0
- Etot = 15.7134 EKtot = 27.4795 EPtot = -11.7661
- BOND = 7.4662 ANGLE = 17.5384 DIHED = 27.8496
- 1-4 NB = 7.9870 1-4 EEL = 233.2223 VDWAALS = -7.7394
- EELEC = -298.0902 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.653316 1.706509 -0.903219
- | RE_POSITION Moving by 0.534504 0.038853 -1.599808
- | RE_POSITION Moving by -0.566676 -1.775758 -0.933427
- | RE_POSITION Moving by -0.656526 -0.736896 0.444626
- | RE_POSITION Moving by 1.813214 -0.021962 1.477839
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 271.39 PRESS = 0.0
- Etot = 27.4104 EKtot = 32.0889 EPtot = -4.6786
- BOND = 7.8612 ANGLE = 24.3391 DIHED = 27.7268
- 1-4 NB = 8.6610 1-4 EEL = 235.7483 VDWAALS = -5.8085
- EELEC = -303.2065 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.084412 2.405736 3.902384
- | RE_POSITION Moving by 0.630207 1.246026 0.926346
- | RE_POSITION Moving by -3.082157 -0.777922 1.456682
- | RE_POSITION Moving by -2.502098 -1.651697 0.595043
- | RE_POSITION Moving by 0.733396 -2.414679 1.775607
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 320.90 PRESS = 0.0
- Etot = 32.2728 EKtot = 37.9431 EPtot = -5.6703
- BOND = 9.5623 ANGLE = 20.3659 DIHED = 24.7068
- 1-4 NB = 9.3187 1-4 EEL = 237.9130 VDWAALS = -8.6204
- EELEC = -298.9165 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.507060 -0.249387 -0.509009
- | RE_POSITION Moving by -0.619758 1.559450 -2.464667
- | RE_POSITION Moving by -0.343848 1.806859 -1.478296
- | RE_POSITION Moving by 1.377037 -0.363386 -3.003298
- | RE_POSITION Moving by 0.715550 -0.300018 -1.879696
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 302.17 PRESS = 0.0
- Etot = 40.3635 EKtot = 35.7280 EPtot = 4.6355
- BOND = 8.9897 ANGLE = 25.7211 DIHED = 33.2252
- 1-4 NB = 8.7916 1-4 EEL = 238.2291 VDWAALS = -3.1027
- EELEC = -307.2185 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.991012 2.176962 -0.071755
- | RE_POSITION Moving by -0.898919 -0.670118 -0.735865
- | RE_POSITION Moving by -1.195964 0.563999 -0.192773
- | RE_POSITION Moving by 0.241178 -0.093656 0.644676
- | RE_POSITION Moving by 1.637625 -1.268454 1.179835
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 309.31 PRESS = 0.0
- Etot = 34.2647 EKtot = 36.5726 EPtot = -2.3079
- BOND = 8.9548 ANGLE = 24.2734 DIHED = 29.5081
- 1-4 NB = 9.3174 1-4 EEL = 237.5033 VDWAALS = -7.3733
- EELEC = -304.4917 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.785973 0.266977 -0.218928
- | RE_POSITION Moving by -1.241845 -1.513623 -0.678723
- | RE_POSITION Moving by 1.198855 0.038746 1.177908
- | RE_POSITION Moving by -0.116726 1.033787 -0.825476
- | RE_POSITION Moving by -2.514285 -0.258060 1.902582
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 335.42 PRESS = 0.0
- Etot = 32.8983 EKtot = 39.6594 EPtot = -6.7611
- BOND = 13.8681 ANGLE = 19.2610 DIHED = 26.5073
- 1-4 NB = 9.8721 1-4 EEL = 235.2631 VDWAALS = -8.3336
- EELEC = -303.1990 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.251275 1.549682 0.231483
- | RE_POSITION Moving by -2.354890 1.369690 0.721145
- | RE_POSITION Moving by -0.937541 0.677445 0.057110
- | RE_POSITION Moving by 0.112200 0.708823 0.313050
- | RE_POSITION Moving by -0.334705 -0.366759 -1.036555
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 274.91 PRESS = 0.0
- Etot = 19.5367 EKtot = 32.5049 EPtot = -12.9682
- BOND = 8.8048 ANGLE = 17.5517 DIHED = 25.2482
- 1-4 NB = 10.5682 1-4 EEL = 237.7744 VDWAALS = -8.5496
- EELEC = -304.3658 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.467781 -2.112621 -0.472082
- | RE_POSITION Moving by -1.264157 -0.364456 0.365895
- | RE_POSITION Moving by 0.205700 0.641005 0.475242
- | RE_POSITION Moving by 0.847305 0.727385 0.132878
- | RE_POSITION Moving by -0.856536 -1.399943 1.358181
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 304.24 PRESS = 0.0
- Etot = 29.9019 EKtot = 35.9732 EPtot = -6.0713
- BOND = 9.3224 ANGLE = 22.4140 DIHED = 28.9969
- 1-4 NB = 8.2557 1-4 EEL = 235.5194 VDWAALS = -7.8186
- EELEC = -302.7610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.021439 0.094631 0.965401
- | RE_POSITION Moving by 1.748847 -1.254754 -0.909967
- | RE_POSITION Moving by 0.625702 0.297646 1.414783
- | RE_POSITION Moving by -1.746595 -1.177273 -0.952456
- | RE_POSITION Moving by -2.009591 -0.186679 -0.905779
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 298.22 PRESS = 0.0
- Etot = 28.2687 EKtot = 35.2606 EPtot = -6.9919
- BOND = 10.5347 ANGLE = 17.2984 DIHED = 28.9093
- 1-4 NB = 8.4580 1-4 EEL = 234.8316 VDWAALS = -8.5038
- EELEC = -298.5201 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.772514 1.499588 0.744496
- | RE_POSITION Moving by 1.903121 0.612899 0.472836
- | RE_POSITION Moving by 1.165650 -0.983875 -1.999732
- | RE_POSITION Moving by 0.493481 -1.719778 0.362948
- | RE_POSITION Moving by 1.232303 -0.262585 -3.031328
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 282.30 PRESS = 0.0
- Etot = 27.0707 EKtot = 33.3791 EPtot = -6.3084
- BOND = 9.6593 ANGLE = 13.8643 DIHED = 31.0003
- 1-4 NB = 9.3386 1-4 EEL = 236.4503 VDWAALS = -7.9982
- EELEC = -298.6230 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.568604 1.571674 -0.348930
- | RE_POSITION Moving by 1.997748 0.630431 0.004473
- | RE_POSITION Moving by 1.491563 1.356737 0.130398
- | RE_POSITION Moving by -2.089966 0.830220 -1.685777
- | RE_POSITION Moving by -1.305902 1.601233 -2.714091
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 313.40 PRESS = 0.0
- Etot = 36.7472 EKtot = 37.0555 EPtot = -0.3083
- BOND = 6.9127 ANGLE = 26.0988 DIHED = 30.3951
- 1-4 NB = 12.0504 1-4 EEL = 242.7990 VDWAALS = -7.3366
- EELEC = -311.2278 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.781047 0.961821 -3.494902
- | RE_POSITION Moving by -0.120213 0.030966 0.417022
- | RE_POSITION Moving by -0.728427 -0.895319 2.111112
- | RE_POSITION Moving by -0.966846 0.667627 1.119377
- | RE_POSITION Moving by 1.608448 3.257455 1.917589
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 249.69 PRESS = 0.0
- Etot = 37.7719 EKtot = 29.5230 EPtot = 8.2489
- BOND = 11.1265 ANGLE = 24.6882 DIHED = 35.9167
- 1-4 NB = 14.5638 1-4 EEL = 245.7879 VDWAALS = -6.7161
- EELEC = -317.1181 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.336269 -1.311923 0.809986
- | RE_POSITION Moving by 0.594518 -1.315634 0.551743
- | RE_POSITION Moving by 0.371439 -1.225531 1.036769
- | RE_POSITION Moving by 0.046482 -0.390289 3.535661
- | RE_POSITION Moving by 0.910560 -1.936233 -1.648690
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 292.34 PRESS = 0.0
- Etot = 19.7827 EKtot = 34.5652 EPtot = -14.7825
- BOND = 9.0339 ANGLE = 20.6845 DIHED = 24.5693
- 1-4 NB = 11.1087 1-4 EEL = 242.5283 VDWAALS = -5.1615
- EELEC = -317.5457 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.052283 -1.602794 4.000981
- | RE_POSITION Moving by -2.671705 1.160744 2.009166
- | RE_POSITION Moving by -2.612156 2.474127 1.534247
- | RE_POSITION Moving by 0.571378 2.176374 -0.925172
- | RE_POSITION Moving by -0.324089 0.865780 0.071039
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 287.70 PRESS = 0.0
- Etot = 36.4345 EKtot = 34.0171 EPtot = 2.4174
- BOND = 9.4340 ANGLE = 20.3360 DIHED = 28.8909
- 1-4 NB = 9.2471 1-4 EEL = 237.3825 VDWAALS = -7.3254
- EELEC = -295.5478 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.927769 0.011956 -0.387687
- | RE_POSITION Moving by -0.313136 1.333168 -1.795687
- | RE_POSITION Moving by 1.838184 -1.210681 1.760789
- | RE_POSITION Moving by 0.229697 -1.468925 1.277288
- | RE_POSITION Moving by -2.656047 -1.576535 -0.869127
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 304.87 PRESS = 0.0
- Etot = 32.7743 EKtot = 36.0472 EPtot = -3.2729
- BOND = 11.5557 ANGLE = 20.2476 DIHED = 26.8077
- 1-4 NB = 9.5853 1-4 EEL = 234.6636 VDWAALS = -8.8258
- EELEC = -297.3070 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.762177 0.084074 -1.718347
- | RE_POSITION Moving by 0.949302 1.211007 1.737914
- | RE_POSITION Moving by 0.761442 -0.590826 1.483762
- | RE_POSITION Moving by -1.751475 2.682849 -0.623960
- | RE_POSITION Moving by -0.887265 -0.607828 -1.747983
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 357.18 PRESS = 0.0
- Etot = 30.5688 EKtot = 42.2321 EPtot = -11.6632
- BOND = 6.7037 ANGLE = 15.0328 DIHED = 26.3494
- 1-4 NB = 11.0013 1-4 EEL = 234.5526 VDWAALS = -7.8588
- EELEC = -297.4441 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.149376 -2.908176 1.449967
- | RE_POSITION Moving by -0.960733 -2.201215 -1.904480
- | RE_POSITION Moving by -0.287018 -0.794305 0.556242
- | RE_POSITION Moving by -1.446209 2.101444 3.076410
- | RE_POSITION Moving by 1.007742 0.535446 0.780447
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 378.18 PRESS = 0.0
- Etot = 38.5202 EKtot = 44.7156 EPtot = -6.1954
- BOND = 5.7554 ANGLE = 21.0487 DIHED = 30.9999
- 1-4 NB = 9.5547 1-4 EEL = 236.0578 VDWAALS = -3.2066
- EELEC = -306.4053 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.787627 0.436863 -1.802866
- | RE_POSITION Moving by 0.648335 0.151102 0.292146
- | RE_POSITION Moving by -0.302949 -1.060593 0.235836
- | RE_POSITION Moving by -1.718468 -0.341798 -0.054992
- | RE_POSITION Moving by -0.704714 -0.023057 -0.715107
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 260.02 PRESS = 0.0
- Etot = 30.9117 EKtot = 30.7446 EPtot = 0.1671
- BOND = 15.3075 ANGLE = 17.1984 DIHED = 28.5697
- 1-4 NB = 9.2028 1-4 EEL = 237.1931 VDWAALS = -6.6485
- EELEC = -300.6558 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.231205 0.055004 -0.796182
- | RE_POSITION Moving by 0.186962 -0.669206 1.721042
- | RE_POSITION Moving by 1.701793 0.137059 1.810432
- | RE_POSITION Moving by -0.030245 -1.600737 -3.578498
- | RE_POSITION Moving by -1.597381 -0.183709 -1.354137
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 332.81 PRESS = 0.0
- Etot = 39.8496 EKtot = 39.3503 EPtot = 0.4994
- BOND = 10.3275 ANGLE = 19.7675 DIHED = 30.7834
- 1-4 NB = 9.4789 1-4 EEL = 239.5607 VDWAALS = -6.8891
- EELEC = -302.5294 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.968927 -1.386985 -0.842052
- | RE_POSITION Moving by 1.416392 -0.622243 0.404224
- | RE_POSITION Moving by 0.180840 -1.788081 -1.987591
- | RE_POSITION Moving by -1.971896 -2.612185 1.660631
- | RE_POSITION Moving by -1.334378 1.028554 0.148264
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 295.72 PRESS = 0.0
- Etot = 34.5010 EKtot = 34.9659 EPtot = -0.4649
- BOND = 9.5772 ANGLE = 23.5103 DIHED = 31.1862
- 1-4 NB = 9.0210 1-4 EEL = 236.0785 VDWAALS = -7.1151
- EELEC = -302.7230 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.581925 1.256095 1.545797
- | RE_POSITION Moving by -1.158846 0.715779 0.775109
- | RE_POSITION Moving by 0.368159 0.574591 0.676100
- | RE_POSITION Moving by 2.385828 3.236196 -0.843921
- | RE_POSITION Moving by 0.035856 2.079394 0.005116
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 306.47 PRESS = 0.0
- Etot = 36.4732 EKtot = 36.2366 EPtot = 0.2366
- BOND = 13.9016 ANGLE = 19.4722 DIHED = 29.8714
- 1-4 NB = 11.5130 1-4 EEL = 241.7786 VDWAALS = -7.4196
- EELEC = -308.8805 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.190288 -0.676856 2.165828
- | RE_POSITION Moving by -1.588193 -0.939278 2.674384
- | RE_POSITION Moving by -2.001963 -1.335825 1.418074
- | RE_POSITION Moving by -0.356418 0.769551 0.810453
- | RE_POSITION Moving by -1.914459 1.143192 1.197207
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 314.56 PRESS = 0.0
- Etot = 30.1360 EKtot = 37.1929 EPtot = -7.0569
- BOND = 7.8610 ANGLE = 22.3117 DIHED = 29.1810
- 1-4 NB = 10.3002 1-4 EEL = 243.1439 VDWAALS = -9.3877
- EELEC = -310.4671 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.891009 2.395739 0.750286
- | RE_POSITION Moving by 1.666798 2.153077 -1.477944
- | RE_POSITION Moving by 0.351126 2.144081 -0.891677
- | RE_POSITION Moving by -0.321817 -0.410444 -0.179703
- | RE_POSITION Moving by -2.583774 -0.619193 0.695359
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 373.02 PRESS = 0.0
- Etot = 41.4407 EKtot = 44.1056 EPtot = -2.6649
- BOND = 7.4138 ANGLE = 20.7820 DIHED = 29.7582
- 1-4 NB = 11.1689 1-4 EEL = 241.0009 VDWAALS = -2.7004
- EELEC = -310.0883 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) = 303.36 PRESS = 0.0
- Etot = 31.3397 EKtot = 35.8686 EPtot = -4.5289
- BOND = 9.0438 ANGLE = 21.4909 DIHED = 28.8327
- 1-4 NB = 10.1386 1-4 EEL = 238.2345 VDWAALS = -6.9676
- EELEC = -305.3019 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 = 6.6682 EKtot = 4.6338 EPtot = 4.8351
- BOND = 2.4797 ANGLE = 3.6306 DIHED = 2.7348
- 1-4 NB = 1.4734 1-4 EEL = 3.3658 VDWAALS = 1.7192
- EELEC = 5.3538 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.61% of List )
- | Other 0.11 (99.39% of List )
- | List time 0.11 ( 0.12% of Nonbo)
- | Short_ene time 83.20 (98.60% of Direc)
- | Other 1.18 ( 1.40% of Direc)
- | Direct Ewald time 84.38 (94.22% 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 4.81 ( 5.38% of Ewald)
- | Ewald time 89.56 (99.52% of Nonbo)
- | IPS excludes 0.05 ( 0.06% of Nonbo)
- | Other 0.27 ( 0.30% of Nonbo)
- | Nonbond force 89.99 (63.28% of Force)
- | Bond/Angle/Dihedral 51.70 (36.36% of Force)
- | Other 0.51 ( 0.36% of Force)
- | Force time 142.21 (81.66% of Runmd)
- | Shake time 2.41 ( 1.38% of Runmd)
- | Verlet update time 29.11 (16.72% of Runmd)
- | Other 0.42 ( 0.24% of Runmd)
- | Runmd Time 174.15 (100.0% of Total)
- | Total time 174.16 (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) = 174.15 Per Step(ms) = 0.17
- | ns/day = 992.25 seconds/ns = 87.07
- | -----------------------------------------------------
- | Job began at 05:38:27.110 on 09/22/2020
- | Setup done at 05:38:27.119 on 09/22/2020
- | Run done at 05:41:21.267 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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