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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 03:23:24
- | Executable path: sander
- | Working directory: /home/sebastian/all/7-R1
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACGLU-R1.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACGLU-R1.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACGLU-R1.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 33.274
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 03:23:22
- NATOM = 38 NTYPES = 8 NBONH = 18 MBONA = 19
- NTHETH = 41 MTHETA = 25 NPHIH = 70 MPHIA = 61
- NHPARM = 0 NPARM = 0 NNB = 194 NRES = 3
- NBONA = 19 NTHETA = 25 NPHIA = 61 NUMBND = 17
- NUMANG = 34 NPTRA = 35 NATYP = 13 NPHB = 0
- IFBOX = 0 NMXRS = 16 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506152
- | Hollerith 119
- | Integer 27401
- | Max Pairs 703
- | nblistReal 456
- | nblist Int 1014999
- | Total 8032 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 = -1.00000000
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 96.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 96. NUM_NOSHAKE = 0 CORRECTED RNDFP = 96.
- | TOTAL # of degrees of freedom (RNDF) = 96.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 511
- | TOTAL SIZE OF NONBOND LIST = 511
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 359.84 PRESS = 0.0
- Etot = 2.4988 EKtot = 34.3238 EPtot = -31.8250
- BOND = 0.8079 ANGLE = 7.2653 DIHED = 30.0867
- 1-4 NB = 6.7168 1-4 EEL = 239.0352 VDWAALS = -1.9218
- EELEC = -313.8152 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.176715 0.456397 -2.639340
- | RE_POSITION Moving by 0.148378 -1.245970 0.281197
- | RE_POSITION Moving by -0.780651 1.987657 0.639775
- | RE_POSITION Moving by -2.338797 1.115185 -0.730177
- | RE_POSITION Moving by 1.330714 -0.707674 -1.015689
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 291.24 PRESS = 0.0
- Etot = -25.0486 EKtot = 27.7795 EPtot = -52.8282
- BOND = 11.6832 ANGLE = 25.6641 DIHED = 28.5571
- 1-4 NB = 6.3997 1-4 EEL = 234.3335 VDWAALS = 4.2811
- EELEC = -363.7468 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.211603 -2.203714 -0.768697
- | RE_POSITION Moving by -1.126154 -0.159925 -0.277851
- | RE_POSITION Moving by 1.012172 1.265064 -1.568387
- | RE_POSITION Moving by 1.153881 -1.621011 -1.771655
- | RE_POSITION Moving by -1.339795 -0.957734 -2.380737
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 258.10 PRESS = 0.0
- Etot = -32.4975 EKtot = 24.6190 EPtot = -57.1166
- BOND = 9.0135 ANGLE = 23.7662 DIHED = 23.1045
- 1-4 NB = 4.3083 1-4 EEL = 231.9713 VDWAALS = -0.2021
- EELEC = -349.0784 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.107331 0.615512 0.903526
- | RE_POSITION Moving by 0.714174 -1.582795 0.199537
- | RE_POSITION Moving by 1.095173 -0.790406 -1.191853
- | RE_POSITION Moving by -0.663834 0.084426 0.476764
- | RE_POSITION Moving by 2.663179 2.925495 0.255595
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 370.48 PRESS = 0.0
- Etot = -27.3701 EKtot = 35.3385 EPtot = -62.7086
- BOND = 6.6093 ANGLE = 23.3443 DIHED = 28.2719
- 1-4 NB = 5.7669 1-4 EEL = 229.5486 VDWAALS = 6.1550
- EELEC = -362.4046 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.240448 2.684336 1.920837
- | RE_POSITION Moving by 1.399577 0.469969 2.126316
- | RE_POSITION Moving by 1.237772 2.722530 -0.174508
- | RE_POSITION Moving by -1.630347 0.091880 -1.229086
- | RE_POSITION Moving by 0.353077 -1.887435 1.529752
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 327.15 PRESS = 0.0
- Etot = -26.0517 EKtot = 31.2051 EPtot = -57.2568
- BOND = 7.7053 ANGLE = 22.2019 DIHED = 24.8065
- 1-4 NB = 5.6901 1-4 EEL = 230.9539 VDWAALS = 1.5856
- EELEC = -350.2001 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.599992 0.748528 -1.075592
- | RE_POSITION Moving by 0.645011 -0.032795 1.228316
- | RE_POSITION Moving by -0.723499 1.440525 0.395705
- | RE_POSITION Moving by 0.524102 0.013855 1.644050
- | RE_POSITION Moving by 0.764801 -1.683877 0.963217
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 293.29 PRESS = 0.0
- Etot = -31.6601 EKtot = 27.9754 EPtot = -59.6355
- BOND = 4.5463 ANGLE = 30.6930 DIHED = 21.8903
- 1-4 NB = 4.5030 1-4 EEL = 232.9409 VDWAALS = 3.6052
- EELEC = -357.8142 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.817224 -0.486161 -0.800060
- | RE_POSITION Moving by 2.218919 -0.542338 -0.532467
- | RE_POSITION Moving by 0.167523 -2.100822 0.366149
- | RE_POSITION Moving by 0.724219 1.204377 -4.465521
- | RE_POSITION Moving by 3.258440 1.398141 -1.253940
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 302.31 PRESS = 0.0
- Etot = -30.1347 EKtot = 28.8360 EPtot = -58.9706
- BOND = 9.7964 ANGLE = 24.1960 DIHED = 24.1926
- 1-4 NB = 5.6583 1-4 EEL = 230.6751 VDWAALS = 3.1709
- EELEC = -356.6599 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.380815 -1.077563 1.982855
- | RE_POSITION Moving by -1.507446 -1.909040 0.073108
- | RE_POSITION Moving by 0.492520 0.309742 1.254342
- | RE_POSITION Moving by 0.864613 0.408444 2.935541
- | RE_POSITION Moving by -1.383290 -0.491427 0.731676
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 285.65 PRESS = 0.0
- Etot = -31.5843 EKtot = 27.2467 EPtot = -58.8309
- BOND = 10.2554 ANGLE = 27.2551 DIHED = 19.3744
- 1-4 NB = 4.5074 1-4 EEL = 229.2715 VDWAALS = 5.0454
- EELEC = -354.5401 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.408408 -2.562853 -2.638835
- | RE_POSITION Moving by -0.671106 -2.044468 -0.500877
- | RE_POSITION Moving by 0.034211 -2.057539 -0.713279
- | RE_POSITION Moving by 0.342907 0.177779 -1.425107
- | RE_POSITION Moving by -0.891187 0.970329 -0.265351
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 336.39 PRESS = 0.0
- Etot = -24.7631 EKtot = 32.0862 EPtot = -56.8493
- BOND = 8.6464 ANGLE = 31.2475 DIHED = 21.9427
- 1-4 NB = 4.7419 1-4 EEL = 231.9494 VDWAALS = 2.3882
- EELEC = -357.7653 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.548264 -0.809278 0.258146
- | RE_POSITION Moving by 3.206591 0.573979 -0.809645
- | RE_POSITION Moving by 0.565778 2.514176 1.301191
- | RE_POSITION Moving by -0.729883 -1.446939 1.371985
- | RE_POSITION Moving by 1.970016 1.078901 0.479002
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 233.60 PRESS = 0.0
- Etot = -35.0183 EKtot = 22.2825 EPtot = -57.3007
- BOND = 5.9205 ANGLE = 24.5115 DIHED = 20.7931
- 1-4 NB = 8.3343 1-4 EEL = 233.2090 VDWAALS = 3.4800
- EELEC = -353.5492 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.993016 0.315978 -1.414464
- | RE_POSITION Moving by 0.985489 -0.657850 -2.322382
- | RE_POSITION Moving by 1.178007 0.103368 2.840772
- | RE_POSITION Moving by 2.409705 0.283754 1.177865
- | RE_POSITION Moving by 2.567543 1.463028 0.436220
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 281.82 PRESS = 0.0
- Etot = -25.2757 EKtot = 26.8812 EPtot = -52.1569
- BOND = 7.5843 ANGLE = 24.4149 DIHED = 28.0326
- 1-4 NB = 7.7134 1-4 EEL = 228.6333 VDWAALS = 3.0876
- EELEC = -351.6230 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.399638 -0.865137 -0.840454
- | RE_POSITION Moving by -1.168662 -0.900510 3.247161
- | RE_POSITION Moving by -0.249548 0.909944 3.316466
- | RE_POSITION Moving by 1.554707 0.166620 0.899261
- | RE_POSITION Moving by 3.455357 -0.791175 -1.476543
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 315.62 PRESS = 0.0
- Etot = -27.5697 EKtot = 30.1056 EPtot = -57.6753
- BOND = 2.0234 ANGLE = 24.5038 DIHED = 29.6318
- 1-4 NB = 7.9217 1-4 EEL = 227.8042 VDWAALS = 6.0468
- EELEC = -355.6071 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.181248 -0.851191 -2.273000
- | RE_POSITION Moving by -0.565648 0.202894 -0.056089
- | RE_POSITION Moving by 0.375837 1.231951 -1.459432
- | RE_POSITION Moving by 0.557080 1.192734 1.747054
- | RE_POSITION Moving by 1.430790 -0.894708 0.853678
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 382.92 PRESS = 0.0
- Etot = -22.4334 EKtot = 36.5245 EPtot = -58.9578
- BOND = 4.9744 ANGLE = 30.7605 DIHED = 24.1607
- 1-4 NB = 3.4832 1-4 EEL = 225.4692 VDWAALS = 5.5676
- EELEC = -353.3734 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.190135 -0.255847 -0.937598
- | RE_POSITION Moving by 1.123373 -2.966682 -1.119415
- | RE_POSITION Moving by 1.354548 -0.080706 -1.214500
- | RE_POSITION Moving by 0.258055 1.215593 -1.452066
- | RE_POSITION Moving by -1.764017 0.038046 -1.270225
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 259.83 PRESS = 0.0
- Etot = -34.3168 EKtot = 24.7840 EPtot = -59.1008
- BOND = 7.5320 ANGLE = 19.1372 DIHED = 28.1114
- 1-4 NB = 6.2386 1-4 EEL = 230.0165 VDWAALS = 10.9705
- EELEC = -361.1071 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.348918 -1.447021 -3.000760
- | RE_POSITION Moving by -2.013354 0.306216 -0.761131
- | RE_POSITION Moving by -0.295360 -0.073180 0.671750
- | RE_POSITION Moving by -0.959782 -0.055449 1.083863
- | RE_POSITION Moving by -2.469087 -0.909813 -0.804868
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 388.61 PRESS = 0.0
- Etot = -15.7792 EKtot = 37.0680 EPtot = -52.8472
- BOND = 3.8675 ANGLE = 32.4897 DIHED = 22.5289
- 1-4 NB = 7.1027 1-4 EEL = 223.8595 VDWAALS = 0.8305
- EELEC = -343.5260 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.761594 -1.370432 -0.737392
- | RE_POSITION Moving by 0.670936 -0.366078 -0.886469
- | RE_POSITION Moving by 0.453254 -0.387207 -0.734384
- | RE_POSITION Moving by 1.556614 0.875766 -0.864173
- | RE_POSITION Moving by 0.549419 -1.857213 -0.482177
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 395.86 PRESS = 0.0
- Etot = -20.4016 EKtot = 37.7596 EPtot = -58.1612
- BOND = 8.7858 ANGLE = 22.2251 DIHED = 23.2629
- 1-4 NB = 4.7900 1-4 EEL = 228.0352 VDWAALS = 1.7288
- EELEC = -346.9890 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.236831 -1.019334 3.181081
- | RE_POSITION Moving by 1.047024 1.077266 1.421302
- | RE_POSITION Moving by -1.310160 1.379929 0.084114
- | RE_POSITION Moving by -3.341234 -0.626039 0.073868
- | RE_POSITION Moving by -0.792327 2.039228 -1.246115
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 389.01 PRESS = 0.0
- Etot = -20.2782 EKtot = 37.1060 EPtot = -57.3842
- BOND = 7.4267 ANGLE = 21.3435 DIHED = 29.7980
- 1-4 NB = 6.4527 1-4 EEL = 234.1393 VDWAALS = 3.4843
- EELEC = -360.0286 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.232937 1.146543 0.406250
- | RE_POSITION Moving by -0.805216 2.390718 -0.549694
- | RE_POSITION Moving by -0.526568 0.911904 0.778333
- | RE_POSITION Moving by 1.530140 -0.879428 -1.884676
- | RE_POSITION Moving by 0.402887 -1.591414 0.998315
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 270.08 PRESS = 0.0
- Etot = -31.5473 EKtot = 25.7616 EPtot = -57.3089
- BOND = 7.5833 ANGLE = 18.1873 DIHED = 28.5812
- 1-4 NB = 7.0233 1-4 EEL = 231.9366 VDWAALS = 7.1305
- EELEC = -357.7511 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.363434 0.647558 0.935023
- | RE_POSITION Moving by 0.040397 -0.418776 -0.345667
- | RE_POSITION Moving by 1.299921 -2.318364 -1.114767
- | RE_POSITION Moving by -1.275460 -0.926330 -0.817365
- | RE_POSITION Moving by -2.180202 0.666013 1.035750
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 295.57 PRESS = 0.0
- Etot = -22.3849 EKtot = 28.1934 EPtot = -50.5784
- BOND = 11.0603 ANGLE = 21.8380 DIHED = 28.6461
- 1-4 NB = 6.8275 1-4 EEL = 235.2702 VDWAALS = 7.7035
- EELEC = -361.9240 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.635459 0.697547 -1.083028
- | RE_POSITION Moving by 0.422998 -0.685415 0.682761
- | RE_POSITION Moving by 0.680045 0.857988 2.477713
- | RE_POSITION Moving by 2.135365 2.072697 0.477340
- | RE_POSITION Moving by 1.039907 -0.304520 1.527495
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 397.46 PRESS = 0.0
- Etot = -19.0929 EKtot = 37.9114 EPtot = -57.0043
- BOND = 5.4881 ANGLE = 27.3213 DIHED = 26.4763
- 1-4 NB = 7.0068 1-4 EEL = 229.8550 VDWAALS = 4.1121
- EELEC = -357.2638 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.625450 1.164989 0.750614
- | RE_POSITION Moving by -2.967829 0.120145 1.526765
- | RE_POSITION Moving by 1.147858 -2.262264 2.092461
- | RE_POSITION Moving by -1.034015 1.169206 0.167652
- | RE_POSITION Moving by -2.265646 -1.294486 -0.752739
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 236.57 PRESS = 0.0
- Etot = -28.4197 EKtot = 22.5650 EPtot = -50.9848
- BOND = 6.5418 ANGLE = 33.5628 DIHED = 26.2914
- 1-4 NB = 5.9587 1-4 EEL = 227.5368 VDWAALS = 2.6683
- EELEC = -353.5446 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.735344 -0.709214 -2.654837
- | RE_POSITION Moving by -0.456406 -2.836968 0.450772
- | RE_POSITION Moving by 0.295495 -2.428272 -0.482711
- | RE_POSITION Moving by 0.690350 -0.903211 -0.510047
- | RE_POSITION Moving by 1.057982 -0.941631 0.182194
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 325.97 PRESS = 0.0
- Etot = -23.1034 EKtot = 31.0923 EPtot = -54.1957
- BOND = 10.2844 ANGLE = 28.9733 DIHED = 24.1110
- 1-4 NB = 6.1237 1-4 EEL = 228.8653 VDWAALS = 1.6099
- EELEC = -354.1634 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.471774 -2.161597 0.600929
- | RE_POSITION Moving by 0.511160 -0.978042 3.136277
- | RE_POSITION Moving by 0.109058 -1.095435 1.017031
- | RE_POSITION Moving by -1.044401 1.131819 -0.867210
- | RE_POSITION Moving by -1.224097 0.661074 0.168498
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 328.37 PRESS = 0.0
- Etot = -27.1807 EKtot = 31.3213 EPtot = -58.5020
- BOND = 3.7189 ANGLE = 26.7445 DIHED = 22.3105
- 1-4 NB = 5.9793 1-4 EEL = 229.2523 VDWAALS = 4.9367
- EELEC = -351.4441 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.351925 0.321243 1.095754
- | RE_POSITION Moving by -1.738642 1.212856 0.071847
- | RE_POSITION Moving by -1.943740 -2.427456 -0.404856
- | RE_POSITION Moving by -1.181302 1.332564 1.992240
- | RE_POSITION Moving by -0.817822 -0.087924 -0.823756
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 335.53 PRESS = 0.0
- Etot = -23.1389 EKtot = 32.0045 EPtot = -55.1434
- BOND = 4.3089 ANGLE = 24.4141 DIHED = 31.0453
- 1-4 NB = 7.6105 1-4 EEL = 236.4277 VDWAALS = -0.5825
- EELEC = -358.3675 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.189974 1.650405 -0.465294
- | RE_POSITION Moving by -1.086558 0.261524 -0.586472
- | RE_POSITION Moving by 2.597475 -0.501167 0.571221
- | RE_POSITION Moving by 4.915058 -2.623768 -2.692065
- | RE_POSITION Moving by -0.014392 -0.578014 -1.178072
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 320.01 PRESS = 0.0
- Etot = -21.0480 EKtot = 30.5238 EPtot = -51.5718
- BOND = 10.9244 ANGLE = 26.1991 DIHED = 25.4532
- 1-4 NB = 6.7660 1-4 EEL = 235.1357 VDWAALS = 3.2397
- EELEC = -359.2899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.537467 0.098602 0.674855
- | RE_POSITION Moving by 0.811238 1.563218 -0.609016
- | RE_POSITION Moving by 0.640662 2.049709 -0.052977
- | RE_POSITION Moving by -1.136237 -3.017447 -2.553845
- | RE_POSITION Moving by 0.135393 -1.877496 1.678312
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 284.37 PRESS = 0.0
- Etot = -29.0815 EKtot = 27.1250 EPtot = -56.2066
- BOND = 8.8228 ANGLE = 23.7248 DIHED = 25.7932
- 1-4 NB = 5.5619 1-4 EEL = 232.3598 VDWAALS = 3.9498
- EELEC = -356.4189 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.769572 0.211845 -0.452198
- | RE_POSITION Moving by -0.420181 0.410076 -1.867936
- | RE_POSITION Moving by -1.704293 2.670511 0.518488
- | RE_POSITION Moving by -1.240236 -0.721400 1.105194
- | RE_POSITION Moving by 0.171349 0.308317 1.158562
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 295.64 PRESS = 0.0
- Etot = -28.0255 EKtot = 28.2001 EPtot = -56.2256
- BOND = 8.7430 ANGLE = 23.9151 DIHED = 27.0282
- 1-4 NB = 5.5119 1-4 EEL = 229.9094 VDWAALS = -0.5297
- EELEC = -350.8036 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.243807 0.680317 0.707766
- | RE_POSITION Moving by -3.832837 0.071892 0.682751
- | RE_POSITION Moving by -0.520438 0.275611 -0.508936
- | RE_POSITION Moving by 1.176294 -0.474816 0.485553
- | RE_POSITION Moving by -1.215124 -0.923860 -0.540260
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 291.37 PRESS = 0.0
- Etot = -32.9009 EKtot = 27.7922 EPtot = -60.6932
- BOND = 8.0157 ANGLE = 21.9081 DIHED = 27.1884
- 1-4 NB = 5.2559 1-4 EEL = 226.0288 VDWAALS = -0.6566
- EELEC = -348.4335 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.656787 1.335677 -0.060750
- | RE_POSITION Moving by -1.790340 -0.933389 -0.685522
- | RE_POSITION Moving by 0.044603 1.210461 2.495235
- | RE_POSITION Moving by -0.323322 2.301914 4.140889
- | RE_POSITION Moving by -1.408163 -0.564272 0.242262
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 267.97 PRESS = 0.0
- Etot = -21.2764 EKtot = 25.5603 EPtot = -46.8367
- BOND = 8.1477 ANGLE = 36.5206 DIHED = 22.5099
- 1-4 NB = 5.7102 1-4 EEL = 227.0498 VDWAALS = 0.0789
- EELEC = -346.8538 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.529828 -0.235125 -1.347729
- | RE_POSITION Moving by -0.756135 -1.157738 -0.115945
- | RE_POSITION Moving by 2.847651 0.728517 -0.673554
- | RE_POSITION Moving by 1.701523 -0.537211 -0.226770
- | RE_POSITION Moving by 0.960287 -1.979112 0.261946
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 269.65 PRESS = 0.0
- Etot = -29.4950 EKtot = 25.7202 EPtot = -55.2152
- BOND = 6.5475 ANGLE = 25.6406 DIHED = 26.0504
- 1-4 NB = 4.8354 1-4 EEL = 230.1509 VDWAALS = 2.9503
- EELEC = -351.3903 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.868386 0.325438 0.638722
- | RE_POSITION Moving by -3.742707 -0.137601 -1.255734
- | RE_POSITION Moving by -0.399101 0.037183 -2.510176
- | RE_POSITION Moving by -2.084633 -1.603911 -0.542432
- | RE_POSITION Moving by 1.778481 0.194331 -1.089075
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 363.29 PRESS = 0.0
- Etot = -8.9896 EKtot = 34.6526 EPtot = -43.6423
- BOND = 6.8430 ANGLE = 34.9721 DIHED = 22.1914
- 1-4 NB = 9.6468 1-4 EEL = 237.0182 VDWAALS = 2.2926
- EELEC = -356.6064 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.172932 2.908386 -0.662316
- | RE_POSITION Moving by 0.063694 0.829675 -4.874055
- | RE_POSITION Moving by 0.361466 -2.660112 -0.019742
- | RE_POSITION Moving by -1.719719 -0.584410 -0.982040
- | RE_POSITION Moving by 1.165226 -1.122990 -0.039249
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 294.73 PRESS = 0.0
- Etot = -23.9640 EKtot = 28.1131 EPtot = -52.0771
- BOND = 9.7174 ANGLE = 24.0103 DIHED = 27.3991
- 1-4 NB = 4.9378 1-4 EEL = 226.3805 VDWAALS = 1.4413
- EELEC = -345.9636 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.600623 -2.612530 -2.235159
- | RE_POSITION Moving by 1.031053 1.201830 -1.233282
- | RE_POSITION Moving by 0.217912 -1.238124 1.796227
- | RE_POSITION Moving by -2.266716 -0.878919 3.238914
- | RE_POSITION Moving by -2.538481 -2.586179 -1.097372
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 301.27 PRESS = 0.0
- Etot = -28.7066 EKtot = 28.7367 EPtot = -57.4433
- BOND = 7.1869 ANGLE = 21.6400 DIHED = 28.1588
- 1-4 NB = 8.3329 1-4 EEL = 237.3973 VDWAALS = 3.3439
- EELEC = -363.5031 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.076177 -0.894248 0.791394
- | RE_POSITION Moving by 1.664928 -0.105538 0.379216
- | RE_POSITION Moving by 1.144452 0.382268 -2.315321
- | RE_POSITION Moving by 2.166890 -1.778825 1.098184
- | RE_POSITION Moving by -0.976757 -1.191896 2.342126
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 318.72 PRESS = 0.0
- Etot = -31.3496 EKtot = 30.4013 EPtot = -61.7510
- BOND = 5.9683 ANGLE = 22.1547 DIHED = 22.6636
- 1-4 NB = 6.6963 1-4 EEL = 226.7094 VDWAALS = 6.5506
- EELEC = -352.4939 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.698622 -4.481097 0.446320
- | RE_POSITION Moving by 0.614435 -2.973758 -1.432133
- | RE_POSITION Moving by -0.527791 1.436166 0.094615
- | RE_POSITION Moving by 0.892288 0.624608 0.405646
- | RE_POSITION Moving by 1.705873 -0.104640 1.176353
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 334.40 PRESS = 0.0
- Etot = -30.6137 EKtot = 31.8969 EPtot = -62.5106
- BOND = 8.3317 ANGLE = 18.9385 DIHED = 30.5944
- 1-4 NB = 6.1895 1-4 EEL = 228.9992 VDWAALS = 1.0832
- EELEC = -356.6472 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.089621 2.912382 -1.161712
- | RE_POSITION Moving by 2.671143 0.278535 -0.484870
- | RE_POSITION Moving by -0.490259 -1.359941 0.654177
- | RE_POSITION Moving by -1.411208 0.336208 -0.111495
- | RE_POSITION Moving by 0.991261 -0.722853 2.450544
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 258.02 PRESS = 0.0
- Etot = -34.5189 EKtot = 24.6112 EPtot = -59.1302
- BOND = 5.9903 ANGLE = 27.0438 DIHED = 20.9046
- 1-4 NB = 4.4814 1-4 EEL = 229.5864 VDWAALS = 1.9488
- EELEC = -349.0854 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.169596 0.359825 0.091669
- | RE_POSITION Moving by -4.093392 1.698024 -0.169512
- | RE_POSITION Moving by -2.320392 1.610370 0.141290
- | RE_POSITION Moving by -2.660719 3.315106 -2.003734
- | RE_POSITION Moving by 0.148793 -0.013968 -3.532597
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 283.03 PRESS = 0.0
- Etot = -36.9206 EKtot = 26.9967 EPtot = -63.9174
- BOND = 7.9792 ANGLE = 20.9681 DIHED = 27.8766
- 1-4 NB = 5.7047 1-4 EEL = 234.2802 VDWAALS = 4.6735
- EELEC = -365.3998 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.093456 -2.419684 -0.895413
- | RE_POSITION Moving by 0.435386 -0.626025 -0.174405
- | RE_POSITION Moving by 2.270919 -2.745527 1.204906
- | RE_POSITION Moving by -0.280690 -0.792407 -2.003416
- | RE_POSITION Moving by -0.097980 -0.416131 0.686143
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 295.91 PRESS = 0.0
- Etot = -29.9443 EKtot = 28.2252 EPtot = -58.1695
- BOND = 8.9507 ANGLE = 23.0495 DIHED = 28.6016
- 1-4 NB = 6.7471 1-4 EEL = 232.8912 VDWAALS = 8.0027
- EELEC = -366.4122 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.295338 -2.169720 -1.226755
- | RE_POSITION Moving by -0.510979 -0.635932 -0.748731
- | RE_POSITION Moving by -0.094298 -0.215398 0.911750
- | RE_POSITION Moving by -1.602356 -2.183983 0.673994
- | RE_POSITION Moving by -2.413362 -1.274765 0.509473
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 273.84 PRESS = 0.0
- Etot = -31.1848 EKtot = 26.1198 EPtot = -57.3047
- BOND = 5.3150 ANGLE = 30.3614 DIHED = 32.6869
- 1-4 NB = 5.5883 1-4 EEL = 225.4790 VDWAALS = 1.3500
- EELEC = -358.0853 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.825873 -1.367342 1.355084
- | RE_POSITION Moving by 0.143391 1.945025 -0.249189
- | RE_POSITION Moving by 0.234341 -0.265904 1.618315
- | RE_POSITION Moving by 1.452613 0.349842 -1.109898
- | RE_POSITION Moving by -0.962471 -1.318610 0.672616
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 260.89 PRESS = 0.0
- Etot = -36.3196 EKtot = 24.8847 EPtot = -61.2043
- BOND = 10.3178 ANGLE = 19.8841 DIHED = 23.4199
- 1-4 NB = 4.2143 1-4 EEL = 225.7911 VDWAALS = 7.0675
- EELEC = -351.8990 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.984486 -0.578408 1.222635
- | RE_POSITION Moving by 1.884222 -0.086670 2.520924
- | RE_POSITION Moving by 0.129128 -0.642704 1.856109
- | RE_POSITION Moving by 0.375502 -0.366760 -1.130311
- | RE_POSITION Moving by 1.237374 -3.435295 -0.906604
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 307.03 PRESS = 0.0
- Etot = -30.5146 EKtot = 29.2864 EPtot = -59.8010
- BOND = 9.1222 ANGLE = 20.5044 DIHED = 21.4611
- 1-4 NB = 6.5321 1-4 EEL = 230.9477 VDWAALS = -1.4514
- EELEC = -346.9171 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.440089 -2.552438 -1.170136
- | RE_POSITION Moving by -1.357349 0.439986 0.552155
- | RE_POSITION Moving by -2.343749 0.906760 0.190982
- | RE_POSITION Moving by -1.579277 1.016105 -0.128607
- | RE_POSITION Moving by 0.899840 0.440186 -0.595715
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 257.85 PRESS = 0.0
- Etot = -31.3769 EKtot = 24.5946 EPtot = -55.9715
- BOND = 7.9309 ANGLE = 19.7462 DIHED = 32.0939
- 1-4 NB = 6.6767 1-4 EEL = 229.7308 VDWAALS = -0.8913
- EELEC = -351.2588 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.749137 0.328076 0.567695
- | RE_POSITION Moving by 1.020245 0.258741 0.464089
- | RE_POSITION Moving by -0.355979 -1.713362 0.120380
- | RE_POSITION Moving by 3.160337 0.475440 -0.874585
- | RE_POSITION Moving by 2.328339 -1.636032 0.224464
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 370.23 PRESS = 0.0
- Etot = -22.9827 EKtot = 35.3147 EPtot = -58.2974
- BOND = 7.1860 ANGLE = 22.1892 DIHED = 27.8923
- 1-4 NB = 6.4411 1-4 EEL = 232.1168 VDWAALS = 3.3688
- EELEC = -357.4917 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.003789 -0.927329 -0.430417
- | RE_POSITION Moving by -6.077176 0.028868 -1.113499
- | RE_POSITION Moving by 1.368506 3.013617 -0.763844
- | RE_POSITION Moving by 2.213391 0.431906 0.334497
- | RE_POSITION Moving by 0.769948 -0.540119 -0.411514
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 298.19 PRESS = 0.0
- Etot = -34.1014 EKtot = 28.4429 EPtot = -62.5443
- BOND = 4.4074 ANGLE = 19.9014 DIHED = 25.0919
- 1-4 NB = 7.2686 1-4 EEL = 235.4179 VDWAALS = 8.3093
- EELEC = -362.9408 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.531474 1.108925 -1.078699
- | RE_POSITION Moving by 3.233105 0.887525 -1.236429
- | RE_POSITION Moving by 1.309436 2.385993 1.636220
- | RE_POSITION Moving by 0.045113 1.254293 0.393806
- | RE_POSITION Moving by 0.606072 2.164542 -0.651609
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 309.17 PRESS = 0.0
- Etot = -21.0726 EKtot = 29.4904 EPtot = -50.5630
- BOND = 7.7611 ANGLE = 22.6809 DIHED = 27.1346
- 1-4 NB = 5.2529 1-4 EEL = 237.5148 VDWAALS = -1.7281
- EELEC = -349.1791 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.070128 -1.999142 0.702486
- | RE_POSITION Moving by 3.247439 -1.964698 -0.281292
- | RE_POSITION Moving by 0.029032 -1.146793 -3.162675
- | RE_POSITION Moving by 1.026558 1.530015 -0.696425
- | RE_POSITION Moving by -0.269478 1.018593 -1.986419
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 356.05 PRESS = 0.0
- Etot = -15.9289 EKtot = 33.9616 EPtot = -49.8905
- BOND = 10.5432 ANGLE = 23.7271 DIHED = 26.1119
- 1-4 NB = 4.9346 1-4 EEL = 224.7549 VDWAALS = 6.3998
- EELEC = -346.3621 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.092352 -0.055885 -3.645321
- | RE_POSITION Moving by 2.304819 -0.353692 -1.754321
- | RE_POSITION Moving by 1.620422 0.923772 -1.015504
- | RE_POSITION Moving by -1.914694 -0.503408 -1.381493
- | RE_POSITION Moving by -0.783498 -1.023638 -0.999394
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 311.35 PRESS = 0.0
- Etot = -22.4135 EKtot = 29.6985 EPtot = -52.1120
- BOND = 10.8365 ANGLE = 24.2008 DIHED = 22.0527
- 1-4 NB = 5.3780 1-4 EEL = 236.3733 VDWAALS = -2.3238
- EELEC = -348.6295 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.246355 1.500229 -0.590862
- | RE_POSITION Moving by 2.742436 -0.332130 0.357751
- | RE_POSITION Moving by -0.289769 -0.126709 0.494466
- | RE_POSITION Moving by 3.183945 1.553296 1.830150
- | RE_POSITION Moving by 1.426549 -0.598375 0.166927
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 295.53 PRESS = 0.0
- Etot = -22.6258 EKtot = 28.1894 EPtot = -50.8153
- BOND = 9.1639 ANGLE = 31.2777 DIHED = 27.4573
- 1-4 NB = 4.9832 1-4 EEL = 230.6076 VDWAALS = -1.6309
- EELEC = -352.6740 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.686679 -1.114940 0.449678
- | RE_POSITION Moving by 0.788473 -0.531412 1.501059
- | RE_POSITION Moving by -1.985156 -1.866920 1.164045
- | RE_POSITION Moving by 1.065540 -0.040099 -1.808062
- | RE_POSITION Moving by -0.374058 0.600320 -2.661573
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 299.50 PRESS = 0.0
- Etot = -25.5072 EKtot = 28.5677 EPtot = -54.0749
- BOND = 10.4062 ANGLE = 25.2049 DIHED = 28.1740
- 1-4 NB = 4.6921 1-4 EEL = 227.3442 VDWAALS = 0.9102
- EELEC = -350.8065 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.427575 -0.187631 -0.287667
- | RE_POSITION Moving by 0.287626 -0.359582 -0.253630
- | RE_POSITION Moving by -0.363311 -4.104544 -0.299506
- | RE_POSITION Moving by -0.202052 -0.496200 2.143380
- | RE_POSITION Moving by 1.596908 -1.108356 -0.161872
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 297.90 PRESS = 0.0
- Etot = -22.0145 EKtot = 28.4149 EPtot = -50.4294
- BOND = 12.0137 ANGLE = 28.2979 DIHED = 26.3588
- 1-4 NB = 4.9208 1-4 EEL = 222.9268 VDWAALS = 1.9727
- EELEC = -346.9201 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.068772 -0.467417 0.083208
- | RE_POSITION Moving by 0.494221 -0.721976 -0.963506
- | RE_POSITION Moving by 1.289355 -0.450140 -1.642426
- | RE_POSITION Moving by 0.943096 -1.260465 0.331555
- | RE_POSITION Moving by 1.366708 -1.827022 2.359120
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 353.34 PRESS = 0.0
- Etot = -22.3771 EKtot = 33.7035 EPtot = -56.0805
- BOND = 7.9352 ANGLE = 24.8098 DIHED = 27.3347
- 1-4 NB = 6.4544 1-4 EEL = 235.2359 VDWAALS = 2.3378
- EELEC = -360.1883 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.976747 -1.841190 0.665663
- | RE_POSITION Moving by 2.012350 2.714451 0.446430
- | RE_POSITION Moving by 0.746183 3.555433 3.066922
- | RE_POSITION Moving by -0.208715 -2.420672 1.100704
- | RE_POSITION Moving by 1.959635 -4.248842 1.457046
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 295.44 PRESS = 0.0
- Etot = -29.3042 EKtot = 28.1805 EPtot = -57.4847
- BOND = 7.6630 ANGLE = 26.9503 DIHED = 22.7973
- 1-4 NB = 5.5838 1-4 EEL = 225.7454 VDWAALS = 0.4537
- EELEC = -346.6782 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.544633 -3.821213 -1.272366
- | RE_POSITION Moving by -0.169821 -1.444886 0.054441
- | RE_POSITION Moving by -0.648559 -1.615513 0.333155
- | RE_POSITION Moving by -0.733416 -0.226592 -1.660305
- | RE_POSITION Moving by 0.815682 1.439080 -2.933986
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 247.50 PRESS = 0.0
- Etot = -37.5809 EKtot = 23.6079 EPtot = -61.1888
- BOND = 7.0586 ANGLE = 19.2684 DIHED = 20.6791
- 1-4 NB = 7.9228 1-4 EEL = 234.2258 VDWAALS = -1.4307
- EELEC = -348.9128 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.664404 -1.033052 0.928599
- | RE_POSITION Moving by 1.170102 0.355894 -0.984389
- | RE_POSITION Moving by -1.020819 -1.995209 0.744419
- | RE_POSITION Moving by 1.752954 -1.685294 0.820233
- | RE_POSITION Moving by -0.326656 0.779254 1.183131
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 270.88 PRESS = 0.0
- Etot = -30.0053 EKtot = 25.8381 EPtot = -55.8434
- BOND = 4.9160 ANGLE = 25.4310 DIHED = 22.6760
- 1-4 NB = 7.3311 1-4 EEL = 228.7726 VDWAALS = 6.2433
- EELEC = -351.2133 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.403278 -1.441909 1.284975
- | RE_POSITION Moving by 0.798683 0.525036 0.135758
- | RE_POSITION Moving by -1.824711 1.317586 1.107218
- | RE_POSITION Moving by -0.453564 0.130366 -0.455898
- | RE_POSITION Moving by -2.706947 -0.542575 1.102541
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 334.39 PRESS = 0.0
- Etot = -20.5620 EKtot = 31.8954 EPtot = -52.4574
- BOND = 6.4656 ANGLE = 29.0779 DIHED = 26.2848
- 1-4 NB = 6.2421 1-4 EEL = 233.3706 VDWAALS = 0.5891
- EELEC = -354.4874 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.454904 0.746982 1.982706
- | RE_POSITION Moving by 1.016519 -1.398793 0.285275
- | RE_POSITION Moving by 2.667231 -2.539255 -0.745727
- | RE_POSITION Moving by -0.000247 -4.172602 -0.022543
- | RE_POSITION Moving by 0.557748 0.105941 -1.993540
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 359.50 PRESS = 0.0
- Etot = -22.2290 EKtot = 34.2910 EPtot = -56.5200
- BOND = 4.8235 ANGLE = 20.3171 DIHED = 22.5561
- 1-4 NB = 7.1731 1-4 EEL = 230.4862 VDWAALS = -0.1389
- EELEC = -341.7372 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.965216 0.211858 -1.111240
- | RE_POSITION Moving by 1.084825 -2.499852 -1.505726
- | RE_POSITION Moving by 0.963676 -2.127190 1.238742
- | RE_POSITION Moving by 0.115750 -1.592016 2.270840
- | RE_POSITION Moving by -1.802811 -0.122565 1.115182
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 300.38 PRESS = 0.0
- Etot = -24.7502 EKtot = 28.6522 EPtot = -53.4024
- BOND = 4.2485 ANGLE = 28.5324 DIHED = 21.9240
- 1-4 NB = 5.1525 1-4 EEL = 227.4085 VDWAALS = -4.2797
- EELEC = -336.3887 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.172651 -0.097705 1.590952
- | RE_POSITION Moving by 0.877462 0.257721 0.536047
- | RE_POSITION Moving by 2.773588 -0.026568 -0.717720
- | RE_POSITION Moving by -0.628302 2.305514 -0.695019
- | RE_POSITION Moving by -1.182630 0.860500 -0.718321
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 311.28 PRESS = 0.0
- Etot = -26.8582 EKtot = 29.6911 EPtot = -56.5493
- BOND = 9.5149 ANGLE = 20.9826 DIHED = 26.8459
- 1-4 NB = 6.1225 1-4 EEL = 228.9455 VDWAALS = 1.6741
- EELEC = -350.6348 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.398554 2.800437 0.020613
- | RE_POSITION Moving by -1.177242 1.471387 -1.518543
- | RE_POSITION Moving by 2.463501 -1.691687 1.127085
- | RE_POSITION Moving by -1.237753 0.273318 -1.746288
- | RE_POSITION Moving by -3.116815 -1.181554 0.579255
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 310.30 PRESS = 0.0
- Etot = -25.6048 EKtot = 29.5983 EPtot = -55.2032
- BOND = 6.4732 ANGLE = 25.0088 DIHED = 27.9326
- 1-4 NB = 7.0878 1-4 EEL = 229.7101 VDWAALS = 2.7585
- EELEC = -354.1742 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.033086 0.044694 0.076965
- | RE_POSITION Moving by 0.117779 -0.281387 -1.494902
- | RE_POSITION Moving by 3.648235 -1.823495 -0.848629
- | RE_POSITION Moving by 1.357840 -0.841099 -0.350781
- | RE_POSITION Moving by -0.345643 -1.438927 0.486843
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 228.09 PRESS = 0.0
- Etot = -37.6770 EKtot = 21.7568 EPtot = -59.4337
- BOND = 2.9564 ANGLE = 22.9772 DIHED = 26.7026
- 1-4 NB = 7.3224 1-4 EEL = 233.3821 VDWAALS = 3.3436
- EELEC = -356.1181 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.272848 -0.822608 0.597391
- | RE_POSITION Moving by -1.332748 -1.243731 0.433337
- | RE_POSITION Moving by -0.142030 -1.036555 -0.081821
- | RE_POSITION Moving by 0.172550 -0.844768 0.763041
- | RE_POSITION Moving by 0.227586 0.611383 0.946507
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 345.40 PRESS = 0.0
- Etot = -24.7429 EKtot = 32.9459 EPtot = -57.6888
- BOND = 6.7574 ANGLE = 18.4732 DIHED = 27.8817
- 1-4 NB = 7.3378 1-4 EEL = 234.3546 VDWAALS = 9.3084
- EELEC = -361.8019 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.475076 -1.044082 0.138992
- | RE_POSITION Moving by -1.705285 0.307400 3.498567
- | RE_POSITION Moving by 0.589944 -0.631386 0.742671
- | RE_POSITION Moving by -0.921475 1.120021 -0.690821
- | RE_POSITION Moving by -2.165812 -0.761310 -3.524255
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 304.99 PRESS = 0.0
- Etot = -29.6337 EKtot = 29.0915 EPtot = -58.7253
- BOND = 8.8988 ANGLE = 24.6741 DIHED = 25.5681
- 1-4 NB = 4.6995 1-4 EEL = 231.7363 VDWAALS = 4.8812
- EELEC = -359.1832 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.409109 -0.116520 0.602759
- | RE_POSITION Moving by 2.655454 -0.073984 0.876498
- | RE_POSITION Moving by 2.513017 1.559524 -0.553715
- | RE_POSITION Moving by 2.138322 -0.296997 -1.697218
- | RE_POSITION Moving by -1.934262 -2.276013 -0.289112
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 339.03 PRESS = 0.0
- Etot = -18.9928 EKtot = 32.3380 EPtot = -51.3308
- BOND = 10.1853 ANGLE = 21.5575 DIHED = 23.8533
- 1-4 NB = 5.9255 1-4 EEL = 231.2730 VDWAALS = 0.2440
- EELEC = -344.3693 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.724181 -3.100736 2.051692
- | RE_POSITION Moving by -1.155451 -1.938661 2.172561
- | RE_POSITION Moving by 0.451139 -1.099907 -1.080154
- | RE_POSITION Moving by 0.423158 1.278630 -1.644578
- | RE_POSITION Moving by 0.634223 -1.000666 -1.579081
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 345.45 PRESS = 0.0
- Etot = -26.9226 EKtot = 32.9507 EPtot = -59.8733
- BOND = 9.2923 ANGLE = 24.3743 DIHED = 28.1986
- 1-4 NB = 6.3407 1-4 EEL = 234.3450 VDWAALS = 2.1768
- EELEC = -364.6009 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.325112 0.903861 1.336386
- | RE_POSITION Moving by 0.007260 1.364071 0.374677
- | RE_POSITION Moving by 0.174475 -1.487431 -2.531970
- | RE_POSITION Moving by 1.070881 0.154459 -0.015343
- | RE_POSITION Moving by -0.418504 0.018412 0.282881
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 248.02 PRESS = 0.0
- Etot = -36.8477 EKtot = 23.6574 EPtot = -60.5051
- BOND = 6.4677 ANGLE = 22.9520 DIHED = 25.8090
- 1-4 NB = 6.6790 1-4 EEL = 232.9153 VDWAALS = -1.3218
- EELEC = -354.0063 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.598983 0.644246 0.980289
- | RE_POSITION Moving by 1.439539 -0.336845 -2.548620
- | RE_POSITION Moving by 0.046135 0.005677 0.461776
- | RE_POSITION Moving by 2.938294 0.099623 0.573671
- | RE_POSITION Moving by 2.374388 0.294890 -1.001016
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 301.09 PRESS = 0.0
- Etot = -29.8564 EKtot = 28.7191 EPtot = -58.5755
- BOND = 4.8427 ANGLE = 18.1137 DIHED = 33.8837
- 1-4 NB = 7.1182 1-4 EEL = 226.8133 VDWAALS = 3.8187
- EELEC = -353.1658 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.967534 -1.310265 2.521910
- | RE_POSITION Moving by 0.085398 -2.304336 -1.548690
- | RE_POSITION Moving by -0.461763 0.696476 0.618473
- | RE_POSITION Moving by -1.742531 1.257621 -0.853806
- | RE_POSITION Moving by -1.384006 1.180892 0.362855
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 287.21 PRESS = 0.0
- Etot = -33.5222 EKtot = 27.3957 EPtot = -60.9179
- BOND = 6.7088 ANGLE = 24.3649 DIHED = 27.7683
- 1-4 NB = 4.6531 1-4 EEL = 230.0470 VDWAALS = 1.9153
- EELEC = -356.3754 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.635893 0.291752 -1.475744
- | RE_POSITION Moving by -1.517181 1.516629 -0.337650
- | RE_POSITION Moving by -4.849258 0.591193 0.573329
- | RE_POSITION Moving by -1.488614 0.625334 -0.870649
- | RE_POSITION Moving by 0.998096 -0.097139 -3.246563
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 312.28 PRESS = 0.0
- Etot = -27.3373 EKtot = 29.7865 EPtot = -57.1238
- BOND = 9.1343 ANGLE = 24.8717 DIHED = 24.3532
- 1-4 NB = 4.9084 1-4 EEL = 224.4318 VDWAALS = 0.9691
- EELEC = -345.7923 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.053187 -0.098817 -2.257041
- | RE_POSITION Moving by -0.508669 -0.923860 0.468172
- | RE_POSITION Moving by -2.396227 2.658795 0.102706
- | RE_POSITION Moving by -0.984708 1.219288 -0.010405
- | RE_POSITION Moving by 0.740025 0.479987 0.005117
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 262.43 PRESS = 0.0
- Etot = -29.7125 EKtot = 25.0320 EPtot = -54.7445
- BOND = 9.2054 ANGLE = 23.4353 DIHED = 28.7989
- 1-4 NB = 6.8614 1-4 EEL = 232.0272 VDWAALS = 3.3224
- EELEC = -358.3951 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.179754 2.694424 -1.662923
- | RE_POSITION Moving by -1.568268 -1.576268 0.932468
- | RE_POSITION Moving by -1.938272 -2.013120 1.141649
- | RE_POSITION Moving by -0.065425 -0.258876 -3.078800
- | RE_POSITION Moving by 2.266540 0.969727 -1.164485
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 282.97 PRESS = 0.0
- Etot = -36.9789 EKtot = 26.9915 EPtot = -63.9705
- BOND = 7.1650 ANGLE = 19.6973 DIHED = 24.4598
- 1-4 NB = 5.3082 1-4 EEL = 229.4884 VDWAALS = 2.2096
- EELEC = -352.2987 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.463666 -1.070709 0.420375
- | RE_POSITION Moving by -2.989560 1.018851 1.396255
- | RE_POSITION Moving by -1.979225 0.276043 1.838785
- | RE_POSITION Moving by -1.469525 -0.649656 -0.240908
- | RE_POSITION Moving by 0.170474 -2.001053 -1.749590
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 358.01 PRESS = 0.0
- Etot = -22.8871 EKtot = 34.1488 EPtot = -57.0359
- BOND = 10.4979 ANGLE = 21.5402 DIHED = 24.5245
- 1-4 NB = 5.7004 1-4 EEL = 229.6613 VDWAALS = 3.3128
- EELEC = -352.2730 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.739151 -1.219301 1.005863
- | RE_POSITION Moving by 2.757036 -1.772978 -3.891850
- | RE_POSITION Moving by 1.582440 -0.074084 -1.132820
- | RE_POSITION Moving by 2.104729 -1.749399 -0.832196
- | RE_POSITION Moving by -1.015471 0.396529 0.547928
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 291.86 PRESS = 0.0
- Etot = -33.3969 EKtot = 27.8388 EPtot = -61.2357
- BOND = 5.0637 ANGLE = 20.7899 DIHED = 24.5310
- 1-4 NB = 6.7754 1-4 EEL = 229.4426 VDWAALS = 0.2471
- EELEC = -348.0853 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.361402 2.527637 0.554631
- | RE_POSITION Moving by 0.447770 1.692267 3.408766
- | RE_POSITION Moving by -1.548385 0.780555 0.563136
- | RE_POSITION Moving by 0.865915 -0.107704 0.794323
- | RE_POSITION Moving by -1.255870 -0.615683 1.420302
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 305.63 PRESS = 0.0
- Etot = -22.7335 EKtot = 29.1523 EPtot = -51.8858
- BOND = 8.9220 ANGLE = 22.5773 DIHED = 21.2073
- 1-4 NB = 8.4500 1-4 EEL = 232.3750 VDWAALS = 1.1200
- EELEC = -346.5374 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.001017 1.150389 1.102906
- | RE_POSITION Moving by -0.201103 -0.570752 1.175021
- | RE_POSITION Moving by 1.304879 -1.754995 0.314035
- | RE_POSITION Moving by 1.586263 -1.800065 0.930955
- | RE_POSITION Moving by -0.129514 2.396296 3.127482
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 297.25 PRESS = 0.0
- Etot = -30.7033 EKtot = 28.3535 EPtot = -59.0568
- BOND = 7.3999 ANGLE = 21.3775 DIHED = 26.0849
- 1-4 NB = 5.4899 1-4 EEL = 233.6711 VDWAALS = -0.6812
- EELEC = -352.3989 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.007860 -1.694634 2.831650
- | RE_POSITION Moving by -0.413142 0.859172 -0.572899
- | RE_POSITION Moving by 1.399109 0.177163 0.803950
- | RE_POSITION Moving by 0.414127 0.875688 0.025372
- | RE_POSITION Moving by -0.056449 0.078373 -1.468354
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 357.34 PRESS = 0.0
- Etot = -18.0119 EKtot = 34.0850 EPtot = -52.0970
- BOND = 8.1001 ANGLE = 29.4358 DIHED = 26.4872
- 1-4 NB = 5.9062 1-4 EEL = 227.4388 VDWAALS = 5.4574
- EELEC = -354.9224 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -5.962537 -0.071673 0.238502
- | RE_POSITION Moving by -3.641555 -0.500450 0.346226
- | RE_POSITION Moving by 0.075084 2.029358 -0.538412
- | RE_POSITION Moving by -1.135150 3.645627 3.206335
- | RE_POSITION Moving by -0.566794 3.141944 2.813036
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 273.61 PRESS = 0.0
- Etot = -30.8402 EKtot = 26.0982 EPtot = -56.9384
- BOND = 6.9644 ANGLE = 24.4463 DIHED = 27.8733
- 1-4 NB = 6.8717 1-4 EEL = 231.8211 VDWAALS = 2.7418
- EELEC = -357.6570 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.653097 -0.802453 0.710107
- | RE_POSITION Moving by -0.423410 -0.652722 1.784768
- | RE_POSITION Moving by -1.486079 2.249420 2.574440
- | RE_POSITION Moving by -0.833863 0.073471 -0.182678
- | RE_POSITION Moving by 1.086390 -2.698364 1.152678
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 271.34 PRESS = 0.0
- Etot = -32.8794 EKtot = 25.8818 EPtot = -58.7612
- BOND = 6.9316 ANGLE = 18.1137 DIHED = 22.8914
- 1-4 NB = 6.6388 1-4 EEL = 233.7302 VDWAALS = 6.0869
- EELEC = -353.1537 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.683958 -0.203657 -0.679902
- | RE_POSITION Moving by 1.168991 -1.743162 0.796942
- | RE_POSITION Moving by 1.979839 -0.401057 -0.768254
- | RE_POSITION Moving by -1.103648 -0.599022 0.842081
- | RE_POSITION Moving by 1.316325 -2.886578 0.348555
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 293.87 PRESS = 0.0
- Etot = -24.7722 EKtot = 28.0309 EPtot = -52.8031
- BOND = 12.1080 ANGLE = 18.5623 DIHED = 22.0084
- 1-4 NB = 6.8857 1-4 EEL = 231.1235 VDWAALS = 0.0858
- EELEC = -343.5768 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.743921 -1.142727 0.001617
- | RE_POSITION Moving by -1.821741 -0.704839 1.184978
- | RE_POSITION Moving by -0.419522 2.158387 2.848110
- | RE_POSITION Moving by -0.100309 2.328035 -1.899177
- | RE_POSITION Moving by 0.701495 1.481277 -1.312027
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 316.97 PRESS = 0.0
- Etot = -32.1746 EKtot = 30.2343 EPtot = -62.4088
- BOND = 4.8490 ANGLE = 18.8707 DIHED = 22.9178
- 1-4 NB = 7.2458 1-4 EEL = 235.3022 VDWAALS = 0.3894
- EELEC = -351.9836 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.036922 -5.244998 2.187432
- | RE_POSITION Moving by 0.160856 -2.766605 -1.613773
- | RE_POSITION Moving by -0.069655 -1.240257 0.212617
- | RE_POSITION Moving by 0.089991 -0.351611 -1.122555
- | RE_POSITION Moving by 0.801740 -0.949344 -2.253435
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 310.75 PRESS = 0.0
- Etot = -31.1354 EKtot = 29.6409 EPtot = -60.7764
- BOND = 4.1766 ANGLE = 20.4830 DIHED = 26.2948
- 1-4 NB = 7.9152 1-4 EEL = 235.7020 VDWAALS = 2.1682
- EELEC = -357.5162 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.363128 -0.260280 -2.728897
- | RE_POSITION Moving by 2.779170 -0.716825 -0.448864
- | RE_POSITION Moving by -0.701805 -0.963436 5.082660
- | RE_POSITION Moving by -0.070558 0.057993 0.650840
- | RE_POSITION Moving by -0.434362 -2.264461 1.017902
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 247.31 PRESS = 0.0
- Etot = -30.8788 EKtot = 23.5900 EPtot = -54.4688
- BOND = 9.2947 ANGLE = 19.3046 DIHED = 26.3407
- 1-4 NB = 6.5103 1-4 EEL = 234.3097 VDWAALS = 2.2644
- EELEC = -352.4932 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.084456 -3.037409 0.225641
- | RE_POSITION Moving by 0.174624 -0.325328 -1.077307
- | RE_POSITION Moving by 0.813907 -1.692849 0.120246
- | RE_POSITION Moving by 2.597620 -0.988364 0.828548
- | RE_POSITION Moving by 0.191457 -0.794129 -0.868037
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 279.07 PRESS = 0.0
- Etot = -32.0862 EKtot = 26.6189 EPtot = -58.7051
- BOND = 8.7678 ANGLE = 23.3133 DIHED = 24.8858
- 1-4 NB = 6.0685 1-4 EEL = 230.7263 VDWAALS = 1.1035
- EELEC = -353.5702 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.048137 1.008247 -1.071957
- | RE_POSITION Moving by -1.307160 -1.149714 1.453899
- | RE_POSITION Moving by -1.506051 0.157439 1.303056
- | RE_POSITION Moving by -0.453507 0.341973 0.432820
- | RE_POSITION Moving by -2.047473 1.457087 -0.454855
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 287.30 PRESS = 0.0
- Etot = -32.2376 EKtot = 27.4041 EPtot = -59.6417
- BOND = 9.7320 ANGLE = 23.4574 DIHED = 32.1503
- 1-4 NB = 7.2741 1-4 EEL = 230.7634 VDWAALS = -0.2330
- EELEC = -362.7858 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.005670 2.176684 -1.707625
- | RE_POSITION Moving by -0.842350 -0.296757 1.355680
- | RE_POSITION Moving by -0.758339 -1.159605 0.874009
- | RE_POSITION Moving by -2.543859 -1.051648 -2.704830
- | RE_POSITION Moving by -1.625400 0.422677 0.461504
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 372.27 PRESS = 0.0
- Etot = -15.8792 EKtot = 35.5092 EPtot = -51.3884
- BOND = 9.1718 ANGLE = 26.0747 DIHED = 27.1048
- 1-4 NB = 6.1710 1-4 EEL = 230.4621 VDWAALS = 3.7521
- EELEC = -354.1250 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.196242 -0.952255 0.171342
- | RE_POSITION Moving by -2.808356 -0.025218 1.028437
- | RE_POSITION Moving by -0.973000 -0.973488 1.608452
- | RE_POSITION Moving by -0.103368 -1.918645 1.446533
- | RE_POSITION Moving by -0.176404 0.913140 2.836040
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 228.50 PRESS = 0.0
- Etot = -34.6381 EKtot = 21.7958 EPtot = -56.4339
- BOND = 4.9458 ANGLE = 23.8662 DIHED = 26.2490
- 1-4 NB = 7.4454 1-4 EEL = 230.2127 VDWAALS = 2.4022
- EELEC = -351.5552 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.543043 0.897283 0.190515
- | RE_POSITION Moving by -0.531634 1.645015 0.247335
- | RE_POSITION Moving by -0.929948 -3.273442 -0.183049
- | RE_POSITION Moving by 0.718230 -1.441643 -2.319437
- | RE_POSITION Moving by 0.804761 0.000555 -0.913131
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 285.29 PRESS = 0.0
- Etot = -33.5481 EKtot = 27.2125 EPtot = -60.7607
- BOND = 8.5871 ANGLE = 21.8458 DIHED = 25.8015
- 1-4 NB = 5.7063 1-4 EEL = 235.4513 VDWAALS = 4.6818
- EELEC = -362.8345 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.316712 1.036491 0.086249
- | RE_POSITION Moving by -1.638249 -2.527156 1.999147
- | RE_POSITION Moving by -0.885205 0.186980 0.887236
- | RE_POSITION Moving by 1.260193 0.771989 -0.704367
- | RE_POSITION Moving by 0.074318 1.065395 0.249855
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 384.37 PRESS = 0.0
- Etot = -20.8822 EKtot = 36.6630 EPtot = -57.5452
- BOND = 5.8731 ANGLE = 26.9261 DIHED = 29.4022
- 1-4 NB = 5.9345 1-4 EEL = 228.6904 VDWAALS = 1.3205
- EELEC = -355.6919 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.024747 0.588802 1.402316
- | RE_POSITION Moving by -1.881501 0.370939 -1.906995
- | RE_POSITION Moving by -0.772192 0.046669 -0.179465
- | RE_POSITION Moving by -3.606071 -0.838008 -0.311797
- | RE_POSITION Moving by -1.055701 -1.735614 -2.162644
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 271.24 PRESS = 0.0
- Etot = -31.0373 EKtot = 25.8721 EPtot = -56.9094
- BOND = 7.9651 ANGLE = 19.4320 DIHED = 26.4518
- 1-4 NB = 8.0928 1-4 EEL = 235.9785 VDWAALS = 5.0556
- EELEC = -359.8852 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.474587 0.273538 -0.079288
- | RE_POSITION Moving by 1.354653 1.194792 -0.477464
- | RE_POSITION Moving by 0.049810 -0.985867 2.299295
- | RE_POSITION Moving by -0.610637 -0.228498 -1.498615
- | RE_POSITION Moving by -1.075425 0.266853 -2.205389
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 332.70 PRESS = 0.0
- Etot = -27.5799 EKtot = 31.7346 EPtot = -59.3145
- BOND = 6.6899 ANGLE = 23.4648 DIHED = 21.7128
- 1-4 NB = 6.0949 1-4 EEL = 229.4636 VDWAALS = 0.2011
- EELEC = -346.9416 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.569049 -0.318778 -0.659586
- | RE_POSITION Moving by -3.025940 0.010917 0.423951
- | RE_POSITION Moving by -0.775682 -0.677673 1.973799
- | RE_POSITION Moving by 1.137595 2.202860 0.810283
- | RE_POSITION Moving by 1.956214 1.217922 -0.534065
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 264.98 PRESS = 0.0
- Etot = -26.4429 EKtot = 25.2755 EPtot = -51.7184
- BOND = 9.1473 ANGLE = 25.5909 DIHED = 23.3591
- 1-4 NB = 6.7161 1-4 EEL = 235.4555 VDWAALS = 6.8435
- EELEC = -358.8309 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.384148 -1.240971 -2.835919
- | RE_POSITION Moving by 0.259551 -0.338565 -1.585054
- | RE_POSITION Moving by 0.766865 2.019929 -2.274145
- | RE_POSITION Moving by -1.595829 0.328225 0.895442
- | RE_POSITION Moving by -0.656613 0.648965 -1.205392
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 297.82 PRESS = 0.0
- Etot = -28.5503 EKtot = 28.4073 EPtot = -56.9576
- BOND = 8.9653 ANGLE = 26.8272 DIHED = 27.6758
- 1-4 NB = 7.3013 1-4 EEL = 235.3878 VDWAALS = 4.4580
- EELEC = -367.5728 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.302438 1.244020 -0.629193
- | RE_POSITION Moving by 1.840534 -0.094816 -3.823123
- | RE_POSITION Moving by 0.499232 -0.200979 -2.657946
- | RE_POSITION Moving by 2.704865 0.963087 -1.643158
- | RE_POSITION Moving by -0.548355 1.898266 -1.398719
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 338.13 PRESS = 0.0
- Etot = -28.9111 EKtot = 32.2529 EPtot = -61.1640
- BOND = 6.5800 ANGLE = 18.5054 DIHED = 22.7267
- 1-4 NB = 8.0443 1-4 EEL = 234.1996 VDWAALS = 8.7958
- EELEC = -360.0158 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.852772 2.568476 -0.526886
- | RE_POSITION Moving by -1.051244 -0.334498 0.505437
- | RE_POSITION Moving by -0.051162 2.075166 0.779906
- | RE_POSITION Moving by -2.155086 -0.629179 0.111839
- | RE_POSITION Moving by -0.274767 1.083160 -0.075085
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 309.18 PRESS = 0.0
- Etot = -26.2056 EKtot = 29.4910 EPtot = -55.6966
- BOND = 6.0041 ANGLE = 27.1938 DIHED = 28.4565
- 1-4 NB = 5.1647 1-4 EEL = 224.2614 VDWAALS = -0.2903
- EELEC = -346.4867 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.928279 0.412774 -1.693130
- | RE_POSITION Moving by -1.428213 0.334754 -1.916722
- | RE_POSITION Moving by -1.927884 0.137884 0.898124
- | RE_POSITION Moving by -0.374318 -0.507355 -1.814185
- | RE_POSITION Moving by -3.197899 0.729782 0.526893
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 278.17 PRESS = 0.0
- Etot = -24.2851 EKtot = 26.5329 EPtot = -50.8179
- BOND = 9.4979 ANGLE = 26.3220 DIHED = 24.7640
- 1-4 NB = 6.6183 1-4 EEL = 228.0076 VDWAALS = 4.7219
- EELEC = -350.7497 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.674486 2.501494 1.515587
- | RE_POSITION Moving by -1.804793 2.452101 1.645107
- | RE_POSITION Moving by 0.682300 1.770674 2.037501
- | RE_POSITION Moving by 2.358368 -0.746681 -2.006150
- | RE_POSITION Moving by -0.520918 1.812017 1.073757
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 334.88 PRESS = 0.0
- Etot = -29.9914 EKtot = 31.9424 EPtot = -61.9338
- BOND = 5.9016 ANGLE = 20.0778 DIHED = 24.4883
- 1-4 NB = 4.8721 1-4 EEL = 231.6926 VDWAALS = 1.2146
- EELEC = -350.1808 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.364238 0.930051 0.690119
- | RE_POSITION Moving by -1.114209 0.960679 -1.177754
- | RE_POSITION Moving by 0.995952 1.283126 -1.106305
- | RE_POSITION Moving by -0.059983 -0.078600 0.968320
- | RE_POSITION Moving by -0.943427 -0.226291 0.620057
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 294.66 PRESS = 0.0
- Etot = -25.1511 EKtot = 28.1062 EPtot = -53.2573
- BOND = 8.0292 ANGLE = 25.2403 DIHED = 29.9581
- 1-4 NB = 5.9838 1-4 EEL = 233.6823 VDWAALS = 3.3899
- EELEC = -359.5410 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.808488 2.621123 -2.400252
- | RE_POSITION Moving by 0.436532 3.702046 -0.101744
- | RE_POSITION Moving by 1.194440 0.459565 0.757315
- | RE_POSITION Moving by 0.772680 0.985777 -0.365422
- | RE_POSITION Moving by 3.355818 1.235108 -0.439720
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 346.29 PRESS = 0.0
- Etot = -21.3989 EKtot = 33.0309 EPtot = -54.4297
- BOND = 4.2667 ANGLE = 25.8100 DIHED = 27.3847
- 1-4 NB = 7.7616 1-4 EEL = 228.2461 VDWAALS = 3.2412
- EELEC = -351.1400 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.600826 2.043882 0.573452
- | RE_POSITION Moving by -1.814019 -0.101793 -0.570585
- | RE_POSITION Moving by 0.166672 -1.778643 -1.221156
- | RE_POSITION Moving by -0.691178 -0.181544 -0.086627
- | RE_POSITION Moving by -1.412542 0.825264 0.363634
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 273.51 PRESS = 0.0
- Etot = -29.8364 EKtot = 26.0893 EPtot = -55.9257
- BOND = 5.5562 ANGLE = 27.2469 DIHED = 26.6659
- 1-4 NB = 5.1116 1-4 EEL = 233.8326 VDWAALS = 3.1141
- EELEC = -357.4530 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.686155 2.461791 0.297963
- | RE_POSITION Moving by -1.164818 -2.242129 -2.004769
- | RE_POSITION Moving by 1.372801 -3.038849 -0.694336
- | RE_POSITION Moving by 0.715848 -0.400693 0.675675
- | RE_POSITION Moving by 2.176239 -2.505395 1.630627
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 294.03 PRESS = 0.0
- Etot = -28.9568 EKtot = 28.0464 EPtot = -57.0032
- BOND = 6.6193 ANGLE = 22.4880 DIHED = 28.2758
- 1-4 NB = 5.7765 1-4 EEL = 227.2993 VDWAALS = 3.1080
- EELEC = -350.5702 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.385404 -3.863872 5.299292
- | RE_POSITION Moving by 0.800943 -1.992965 2.221515
- | RE_POSITION Moving by 1.900437 -0.210250 1.631236
- | RE_POSITION Moving by -0.486457 -0.104334 -0.381110
- | RE_POSITION Moving by -0.503013 -0.848001 -0.981569
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 284.34 PRESS = 0.0
- Etot = -27.8601 EKtot = 27.1217 EPtot = -54.9817
- BOND = 11.3324 ANGLE = 24.3741 DIHED = 24.0997
- 1-4 NB = 7.2548 1-4 EEL = 230.9256 VDWAALS = 8.1359
- EELEC = -361.1041 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.456393 -0.488915 -0.166831
- | RE_POSITION Moving by -1.492824 -1.721697 0.819255
- | RE_POSITION Moving by -0.853725 -0.215363 -3.284336
- | RE_POSITION Moving by 2.587981 -0.197235 1.040451
- | RE_POSITION Moving by 1.470651 -0.152201 0.466064
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 348.52 PRESS = 0.0
- Etot = -22.8354 EKtot = 33.2433 EPtot = -56.0787
- BOND = 9.1292 ANGLE = 23.2920 DIHED = 22.4237
- 1-4 NB = 6.0315 1-4 EEL = 232.9865 VDWAALS = -0.0725
- EELEC = -349.8692 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.456634 1.530977 -0.605044
- | RE_POSITION Moving by -1.501016 3.562703 -1.482766
- | RE_POSITION Moving by 0.462477 1.472362 0.841796
- | RE_POSITION Moving by -0.454445 1.991804 0.590220
- | RE_POSITION Moving by -0.282161 0.220126 -1.329836
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 388.49 PRESS = 0.0
- Etot = -19.9996 EKtot = 37.0565 EPtot = -57.0562
- BOND = 8.2969 ANGLE = 24.6951 DIHED = 27.8573
- 1-4 NB = 4.8046 1-4 EEL = 229.3108 VDWAALS = 5.3036
- EELEC = -357.3244 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.978295 0.431538 -1.472049
- | RE_POSITION Moving by -1.260822 -1.806709 -0.815281
- | RE_POSITION Moving by 0.058918 0.605235 -1.288766
- | RE_POSITION Moving by -1.976362 -0.420367 2.738046
- | RE_POSITION Moving by 1.006118 -0.217752 0.044893
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 315.90 PRESS = 0.0
- Etot = -25.2859 EKtot = 30.1324 EPtot = -55.4183
- BOND = 8.5975 ANGLE = 28.7353 DIHED = 28.2400
- 1-4 NB = 5.6377 1-4 EEL = 236.7080 VDWAALS = 5.9952
- EELEC = -369.3320 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.478617 -0.685297 0.180626
- | RE_POSITION Moving by -0.420468 0.130163 -1.756626
- | RE_POSITION Moving by 2.183517 1.093709 -3.712860
- | RE_POSITION Moving by -1.602118 2.619025 -1.112168
- | RE_POSITION Moving by -1.382593 1.461783 2.140337
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 337.04 PRESS = 0.0
- Etot = -24.7067 EKtot = 32.1484 EPtot = -56.8551
- BOND = 9.7020 ANGLE = 25.5430 DIHED = 22.7671
- 1-4 NB = 3.9125 1-4 EEL = 231.3397 VDWAALS = 5.2761
- EELEC = -355.3956 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.810565 -0.347458 1.021076
- | RE_POSITION Moving by 0.904804 1.054270 1.420440
- | RE_POSITION Moving by -2.348382 2.093775 0.256947
- | RE_POSITION Moving by -2.611209 -0.351153 0.232726
- | RE_POSITION Moving by 0.543279 -1.499374 0.453363
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 266.20 PRESS = 0.0
- Etot = -24.9663 EKtot = 25.3916 EPtot = -50.3580
- BOND = 9.7246 ANGLE = 29.7064 DIHED = 32.2589
- 1-4 NB = 5.9276 1-4 EEL = 235.5845 VDWAALS = -0.4509
- EELEC = -363.1090 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.290509 -2.088509 2.082366
- | RE_POSITION Moving by -2.610875 -0.531446 2.337991
- | RE_POSITION Moving by 0.826627 1.156446 0.008297
- | RE_POSITION Moving by -0.151715 0.436100 2.726242
- | RE_POSITION Moving by -0.824605 -0.844485 1.076948
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 335.75 PRESS = 0.0
- Etot = -25.8036 EKtot = 32.0258 EPtot = -57.8293
- BOND = 12.3956 ANGLE = 22.9680 DIHED = 22.2387
- 1-4 NB = 5.0799 1-4 EEL = 226.7670 VDWAALS = 1.2136
- EELEC = -348.4921 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.831185 1.262570 -1.413641
- | RE_POSITION Moving by 2.552718 -0.055093 -2.414710
- | RE_POSITION Moving by -0.349115 0.496235 -0.902873
- | RE_POSITION Moving by -0.588493 -1.215728 0.240638
- | RE_POSITION Moving by 0.721337 -0.859543 -0.864504
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 339.27 PRESS = 0.0
- Etot = -27.8745 EKtot = 32.3610 EPtot = -60.2356
- BOND = 8.0254 ANGLE = 28.5453 DIHED = 30.0496
- 1-4 NB = 4.1724 1-4 EEL = 229.2091 VDWAALS = -0.2097
- EELEC = -360.0277 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.081689 -1.912983 0.345041
- | RE_POSITION Moving by -0.546110 -0.723102 1.092553
- | RE_POSITION Moving by -0.404019 1.112901 0.782747
- | RE_POSITION Moving by -1.042684 -3.646329 -0.979595
- | RE_POSITION Moving by 1.481308 -1.339179 2.122761
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 323.29 PRESS = 0.0
- Etot = -33.2818 EKtot = 30.8370 EPtot = -64.1188
- BOND = 4.1412 ANGLE = 17.3642 DIHED = 24.8363
- 1-4 NB = 5.6594 1-4 EEL = 235.4751 VDWAALS = 1.1553
- EELEC = -352.7504 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.955931 -2.253522 1.339052
- | RE_POSITION Moving by -0.110363 -1.387570 0.704741
- | RE_POSITION Moving by 1.560614 -0.149734 -0.621641
- | RE_POSITION Moving by -0.468224 0.790673 -0.411933
- | RE_POSITION Moving by 0.764634 -0.228358 1.292872
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 334.68 PRESS = 0.0
- Etot = -19.9963 EKtot = 31.9233 EPtot = -51.9196
- BOND = 9.7031 ANGLE = 23.0445 DIHED = 29.5446
- 1-4 NB = 6.7554 1-4 EEL = 239.5066 VDWAALS = 4.7773
- EELEC = -365.2512 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.477537 -0.601796 -2.691854
- | RE_POSITION Moving by -2.331254 -0.236973 -1.962361
- | RE_POSITION Moving by -2.825707 1.430742 0.766394
- | RE_POSITION Moving by -2.115054 -1.134920 0.035159
- | RE_POSITION Moving by 0.266804 -3.124208 -0.932164
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 325.28 PRESS = 0.0
- Etot = -26.9044 EKtot = 31.0270 EPtot = -57.9314
- BOND = 8.0242 ANGLE = 21.9023 DIHED = 21.1437
- 1-4 NB = 6.6680 1-4 EEL = 235.1953 VDWAALS = 3.3587
- EELEC = -354.2235 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.283765 -1.131298 0.333516
- | RE_POSITION Moving by -1.924920 -1.552271 1.920875
- | RE_POSITION Moving by -0.162306 0.079127 0.443353
- | RE_POSITION Moving by 0.043423 -0.367305 1.506542
- | RE_POSITION Moving by -1.169278 -1.149351 -0.193574
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 284.50 PRESS = 0.0
- Etot = -33.7915 EKtot = 27.1369 EPtot = -60.9284
- BOND = 4.2736 ANGLE = 23.2483 DIHED = 22.3420
- 1-4 NB = 6.8167 1-4 EEL = 236.2871 VDWAALS = 4.1994
- EELEC = -358.0954 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.509232 -1.755423 -0.658779
- | RE_POSITION Moving by -0.085138 -1.542313 0.125619
- | RE_POSITION Moving by -0.339104 1.152547 0.697437
- | RE_POSITION Moving by 0.551553 -0.925740 -2.288158
- | RE_POSITION Moving by 1.790329 -1.062934 -0.762942
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 266.62 PRESS = 0.0
- Etot = -35.7741 EKtot = 25.4319 EPtot = -61.2060
- BOND = 7.6031 ANGLE = 22.5185 DIHED = 28.9218
- 1-4 NB = 6.1152 1-4 EEL = 236.2059 VDWAALS = 1.9888
- EELEC = -364.5593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.476470 -0.127051 1.371039
- | RE_POSITION Moving by -0.246538 0.551375 0.088905
- | RE_POSITION Moving by -0.831282 0.676575 -0.008471
- | RE_POSITION Moving by 2.011333 0.441465 -1.363251
- | RE_POSITION Moving by 2.053311 0.098918 0.407435
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 250.20 PRESS = 0.0
- Etot = -35.2261 EKtot = 23.8650 EPtot = -59.0910
- BOND = 8.1781 ANGLE = 26.3280 DIHED = 23.6254
- 1-4 NB = 6.5015 1-4 EEL = 232.9674 VDWAALS = 2.6311
- EELEC = -359.3225 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.973602 -0.624473 -0.915475
- | RE_POSITION Moving by 0.323769 0.188236 0.570793
- | RE_POSITION Moving by -0.815861 0.814252 0.321964
- | RE_POSITION Moving by -1.636095 -0.623481 0.167984
- | RE_POSITION Moving by 0.180102 0.574876 0.727608
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 296.89 PRESS = 0.0
- Etot = -27.4794 EKtot = 28.3187 EPtot = -55.7981
- BOND = 8.5372 ANGLE = 29.5572 DIHED = 24.7697
- 1-4 NB = 3.6588 1-4 EEL = 225.3495 VDWAALS = 4.1181
- EELEC = -351.7885 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.260182 -1.455874 0.008891
- | RE_POSITION Moving by -0.297317 0.735486 -2.288954
- | RE_POSITION Moving by -1.113009 -0.758954 -3.114225
- | RE_POSITION Moving by -0.044931 1.315051 -0.880313
- | RE_POSITION Moving by -0.455917 0.822432 -1.814805
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 267.72 PRESS = 0.0
- Etot = -31.4451 EKtot = 25.5363 EPtot = -56.9813
- BOND = 5.7615 ANGLE = 21.4548 DIHED = 29.4953
- 1-4 NB = 6.4082 1-4 EEL = 229.2227 VDWAALS = 2.2959
- EELEC = -351.6198 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.082206 -0.389342 -1.634225
- | RE_POSITION Moving by -0.180297 2.383128 0.672635
- | RE_POSITION Moving by 0.585319 1.778811 -2.951509
- | RE_POSITION Moving by 0.547670 0.339860 -0.336931
- | RE_POSITION Moving by -1.312210 0.656096 -0.590401
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 364.86 PRESS = 0.0
- Etot = -18.7502 EKtot = 34.8026 EPtot = -53.5529
- BOND = 6.6590 ANGLE = 28.7156 DIHED = 27.9481
- 1-4 NB = 5.7779 1-4 EEL = 234.0078 VDWAALS = 4.5781
- EELEC = -361.2393 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.232601 -0.628911 -3.351466
- | RE_POSITION Moving by 0.924222 -1.695493 -0.595084
- | RE_POSITION Moving by 0.311423 -0.019676 0.393282
- | RE_POSITION Moving by -0.615377 0.526612 1.938920
- | RE_POSITION Moving by -1.891520 -0.479219 0.679501
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 234.40 PRESS = 0.0
- Etot = -30.3601 EKtot = 22.3583 EPtot = -52.7184
- BOND = 10.3345 ANGLE = 31.4207 DIHED = 31.4120
- 1-4 NB = 5.0315 1-4 EEL = 226.8597 VDWAALS = 5.8510
- EELEC = -363.6278 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.446392 0.671400 -2.819776
- | RE_POSITION Moving by 1.157991 1.914283 0.468794
- | RE_POSITION Moving by 0.703733 -0.332038 -1.416449
- | RE_POSITION Moving by 0.378472 -1.883476 1.956208
- | RE_POSITION Moving by 1.991908 -0.394674 -0.276940
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 297.67 PRESS = 0.0
- Etot = -28.4497 EKtot = 28.3931 EPtot = -56.8428
- BOND = 11.6594 ANGLE = 21.4289 DIHED = 32.9569
- 1-4 NB = 4.0812 1-4 EEL = 223.4383 VDWAALS = 7.7473
- EELEC = -358.1548 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.764928 -0.057049 0.992009
- | RE_POSITION Moving by 2.000097 -0.524566 2.410103
- | RE_POSITION Moving by -2.621439 -2.634197 0.476266
- | RE_POSITION Moving by -2.987874 1.694075 -1.452152
- | RE_POSITION Moving by 0.761676 -1.687686 0.203888
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 342.11 PRESS = 0.0
- Etot = -26.8773 EKtot = 32.6321 EPtot = -59.5094
- BOND = 4.9904 ANGLE = 26.6594 DIHED = 25.3990
- 1-4 NB = 4.2729 1-4 EEL = 225.5854 VDWAALS = 0.1099
- EELEC = -346.5264 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.003351 1.235302 0.149970
- | RE_POSITION Moving by -0.214444 -0.110754 -3.173199
- | RE_POSITION Moving by -3.517735 -1.021398 1.149688
- | RE_POSITION Moving by -4.041369 -0.293955 1.257391
- | RE_POSITION Moving by -0.927189 -1.053482 -1.094894
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 293.21 PRESS = 0.0
- Etot = -28.2558 EKtot = 27.9676 EPtot = -56.2234
- BOND = 10.2458 ANGLE = 19.6877 DIHED = 23.9861
- 1-4 NB = 6.0901 1-4 EEL = 234.3575 VDWAALS = 1.3341
- EELEC = -351.9247 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.711046 -0.314777 0.999706
- | RE_POSITION Moving by 1.989069 1.453224 -0.459469
- | RE_POSITION Moving by 1.949314 -0.402516 0.716770
- | RE_POSITION Moving by 0.710611 -1.780603 -0.656284
- | RE_POSITION Moving by -0.710034 -1.399502 1.133957
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 287.83 PRESS = 0.0
- Etot = -32.6728 EKtot = 27.4551 EPtot = -60.1279
- BOND = 8.3182 ANGLE = 24.8587 DIHED = 28.5359
- 1-4 NB = 3.1111 1-4 EEL = 232.1260 VDWAALS = -2.2069
- EELEC = -354.8710 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.754562 -0.143035 0.370791
- | RE_POSITION Moving by -0.286153 1.142968 2.348387
- | RE_POSITION Moving by -3.088647 -1.286551 -0.036329
- | RE_POSITION Moving by -1.112739 -0.201517 -0.865810
- | RE_POSITION Moving by 0.770814 -0.498072 -2.298446
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 310.64 PRESS = 0.0
- Etot = -25.0626 EKtot = 29.6305 EPtot = -54.6931
- BOND = 7.2527 ANGLE = 25.0803 DIHED = 25.2898
- 1-4 NB = 6.1953 1-4 EEL = 231.6621 VDWAALS = 4.5325
- EELEC = -354.7058 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.892516 -1.470250 1.326721
- | RE_POSITION Moving by -1.099572 0.918509 -0.712700
- | RE_POSITION Moving by 0.869317 -0.222094 0.040077
- | RE_POSITION Moving by 1.410876 1.339708 -0.889627
- | RE_POSITION Moving by 0.220908 -0.139149 0.332574
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 240.20 PRESS = 0.0
- Etot = -34.2465 EKtot = 22.9111 EPtot = -57.1576
- BOND = 5.8502 ANGLE = 24.3220 DIHED = 25.4491
- 1-4 NB = 7.0343 1-4 EEL = 235.2910 VDWAALS = 2.1572
- EELEC = -357.2614 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.074018 1.429883 -1.639175
- | RE_POSITION Moving by -1.025626 0.242886 -1.552705
- | RE_POSITION Moving by 0.173323 0.370243 -1.357896
- | RE_POSITION Moving by 1.948354 -0.120757 -0.292801
- | RE_POSITION Moving by 1.410493 -2.228678 1.335539
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 327.63 PRESS = 0.0
- Etot = -18.0843 EKtot = 31.2515 EPtot = -49.3359
- BOND = 11.5449 ANGLE = 30.1520 DIHED = 30.9682
- 1-4 NB = 6.0588 1-4 EEL = 232.0492 VDWAALS = 2.4561
- EELEC = -362.5651 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.227627 0.576216 -0.788363
- | RE_POSITION Moving by -1.728784 0.601737 -0.375546
- | RE_POSITION Moving by -1.556681 -0.635855 -0.237141
- | RE_POSITION Moving by 1.613597 0.671930 0.432194
- | RE_POSITION Moving by -0.321561 -1.468202 -0.946872
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 390.84 PRESS = 0.0
- Etot = -14.4818 EKtot = 37.2807 EPtot = -51.7625
- BOND = 6.1790 ANGLE = 30.7368 DIHED = 25.1778
- 1-4 NB = 7.2150 1-4 EEL = 231.3309 VDWAALS = 5.7481
- EELEC = -358.1501 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.622342 -2.185410 -0.370060
- | RE_POSITION Moving by 0.082595 0.325651 -2.108062
- | RE_POSITION Moving by -2.237627 -0.777213 1.264475
- | RE_POSITION Moving by -0.768308 -1.021148 -0.080320
- | RE_POSITION Moving by 0.171864 -0.503525 1.343264
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 357.30 PRESS = 0.0
- Etot = -17.6344 EKtot = 34.0809 EPtot = -51.7153
- BOND = 7.8638 ANGLE = 28.0774 DIHED = 32.1978
- 1-4 NB = 6.4799 1-4 EEL = 232.3138 VDWAALS = 9.1490
- EELEC = -367.7970 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.527851 0.418989 0.319094
- | RE_POSITION Moving by 0.598591 2.325320 0.731455
- | RE_POSITION Moving by -0.196445 1.094686 1.635231
- | RE_POSITION Moving by -0.575302 0.193378 -1.201971
- | RE_POSITION Moving by -0.745073 0.197672 0.149816
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 343.96 PRESS = 0.0
- Etot = -25.9277 EKtot = 32.8090 EPtot = -58.7367
- BOND = 8.3943 ANGLE = 22.0277 DIHED = 23.5007
- 1-4 NB = 7.0594 1-4 EEL = 232.3196 VDWAALS = 4.0093
- EELEC = -356.0477 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.357741 -0.813553 -1.766118
- | RE_POSITION Moving by -1.438699 -2.098746 -0.434042
- | RE_POSITION Moving by 0.290231 0.437286 -2.010405
- | RE_POSITION Moving by -0.673226 0.057228 -1.952620
- | RE_POSITION Moving by -0.621239 1.984818 1.614218
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 313.26 PRESS = 0.0
- Etot = -21.8915 EKtot = 29.8802 EPtot = -51.7717
- BOND = 9.6980 ANGLE = 27.2145 DIHED = 26.4526
- 1-4 NB = 4.8114 1-4 EEL = 228.1330 VDWAALS = 2.2953
- EELEC = -350.3766 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.828591 -2.090283 -1.157379
- | RE_POSITION Moving by 0.834736 2.675215 0.187865
- | RE_POSITION Moving by 0.513061 0.519519 0.714459
- | RE_POSITION Moving by -0.513331 -0.173207 0.034891
- | RE_POSITION Moving by 0.281289 1.088480 -0.734603
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 292.34 PRESS = 0.0
- Etot = -32.3460 EKtot = 27.8851 EPtot = -60.2310
- BOND = 10.2851 ANGLE = 22.2907 DIHED = 23.5970
- 1-4 NB = 4.1687 1-4 EEL = 229.8359 VDWAALS = 1.1412
- EELEC = -351.5497 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.729928 0.760213 -0.539367
- | RE_POSITION Moving by -0.102766 -1.148859 -0.339838
- | RE_POSITION Moving by -1.795058 0.202000 -0.417076
- | RE_POSITION Moving by 1.795535 1.650353 1.179808
- | RE_POSITION Moving by 3.004815 -1.820258 0.655690
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 306.07 PRESS = 0.0
- Etot = -36.6281 EKtot = 29.1948 EPtot = -65.8229
- BOND = 5.1281 ANGLE = 19.9825 DIHED = 23.2956
- 1-4 NB = 5.4014 1-4 EEL = 229.7729 VDWAALS = 3.4872
- EELEC = -352.8906 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.612115 -0.382652 -2.230590
- | RE_POSITION Moving by 0.751008 -0.556755 1.182372
- | RE_POSITION Moving by 1.989603 0.817076 1.082511
- | RE_POSITION Moving by -0.744502 0.209393 -2.208244
- | RE_POSITION Moving by -0.824040 3.701964 -2.255528
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 316.27 PRESS = 0.0
- Etot = -21.6346 EKtot = 30.1674 EPtot = -51.8020
- BOND = 11.2741 ANGLE = 30.1082 DIHED = 22.7967
- 1-4 NB = 5.8316 1-4 EEL = 228.3096 VDWAALS = 4.2932
- EELEC = -354.4154 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.525775 -0.598525 -1.525800
- | RE_POSITION Moving by 0.450553 -0.446599 -2.923869
- | RE_POSITION Moving by 2.319871 0.864575 -1.096200
- | RE_POSITION Moving by -1.662817 -0.453666 -0.545549
- | RE_POSITION Moving by -0.219776 0.006896 -0.195290
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 304.52 PRESS = 0.0
- Etot = -27.7871 EKtot = 29.0467 EPtot = -56.8338
- BOND = 10.4276 ANGLE = 23.2030 DIHED = 21.5091
- 1-4 NB = 2.9416 1-4 EEL = 224.5118 VDWAALS = 0.3182
- EELEC = -339.7450 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.206399 1.858392 -2.298800
- | RE_POSITION Moving by -0.405674 -0.554769 -1.909371
- | RE_POSITION Moving by 0.279219 -1.931721 -1.898438
- | RE_POSITION Moving by 2.443172 -2.645102 -1.408349
- | RE_POSITION Moving by 2.696990 -1.808921 0.365666
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 312.63 PRESS = 0.0
- Etot = -24.3663 EKtot = 29.8202 EPtot = -54.1866
- BOND = 7.6987 ANGLE = 23.6876 DIHED = 26.7927
- 1-4 NB = 5.1873 1-4 EEL = 224.9709 VDWAALS = 1.4688
- EELEC = -343.9925 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.875831 -1.158877 -0.813300
- | RE_POSITION Moving by 0.381638 2.311330 -0.118597
- | RE_POSITION Moving by -0.895842 -0.311043 0.355699
- | RE_POSITION Moving by 0.136866 1.242184 -0.159226
- | RE_POSITION Moving by 1.348066 0.279330 0.620383
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 288.05 PRESS = 0.0
- Etot = -31.6497 EKtot = 27.4760 EPtot = -59.1257
- BOND = 4.6135 ANGLE = 24.4800 DIHED = 30.8310
- 1-4 NB = 7.9876 1-4 EEL = 240.2008 VDWAALS = 0.3540
- EELEC = -367.5927 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.774868 0.662272 0.798357
- | RE_POSITION Moving by 0.263743 0.384287 0.830864
- | RE_POSITION Moving by -0.272124 -0.955079 -0.336755
- | RE_POSITION Moving by -0.573652 -3.407767 -2.382176
- | RE_POSITION Moving by -0.327650 -1.522583 2.336755
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 245.00 PRESS = 0.0
- Etot = -33.4509 EKtot = 23.3697 EPtot = -56.8207
- BOND = 6.7979 ANGLE = 27.2448 DIHED = 21.9772
- 1-4 NB = 6.9394 1-4 EEL = 230.9129 VDWAALS = 3.8680
- EELEC = -354.5610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.536063 -0.405567 -1.509420
- | RE_POSITION Moving by 1.709185 -3.427108 -1.494336
- | RE_POSITION Moving by -0.871755 1.915552 0.535871
- | RE_POSITION Moving by 1.871752 0.711480 -1.843860
- | RE_POSITION Moving by 2.178708 -0.986074 -2.611442
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 317.89 PRESS = 0.0
- Etot = -34.0699 EKtot = 30.3223 EPtot = -64.3922
- BOND = 3.1200 ANGLE = 21.3110 DIHED = 24.0154
- 1-4 NB = 7.0363 1-4 EEL = 234.2388 VDWAALS = 10.4889
- EELEC = -364.6026 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.499679 0.287521 2.345014
- | RE_POSITION Moving by -1.850580 2.381674 0.235322
- | RE_POSITION Moving by 0.511959 2.922726 1.318613
- | RE_POSITION Moving by -1.102708 0.291205 -1.515624
- | RE_POSITION Moving by -1.724805 0.227747 0.687002
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 307.59 PRESS = 0.0
- Etot = -27.8790 EKtot = 29.3398 EPtot = -57.2188
- BOND = 5.7379 ANGLE = 22.9978 DIHED = 24.4756
- 1-4 NB = 6.0850 1-4 EEL = 232.5349 VDWAALS = 2.2594
- EELEC = -351.3095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.008904 -0.114770 3.574738
- | RE_POSITION Moving by -0.185852 -0.876638 2.906785
- | RE_POSITION Moving by 1.263919 1.137649 1.695450
- | RE_POSITION Moving by 0.444116 -0.504754 -0.491408
- | RE_POSITION Moving by 2.358341 0.024080 -2.043150
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 260.39 PRESS = 0.0
- Etot = -33.5043 EKtot = 24.8376 EPtot = -58.3418
- BOND = 4.6290 ANGLE = 21.6866 DIHED = 23.0126
- 1-4 NB = 8.5359 1-4 EEL = 232.5839 VDWAALS = 2.3592
- EELEC = -351.1490 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.425808 -0.139662 0.334270
- | RE_POSITION Moving by -1.264959 0.702479 0.774539
- | RE_POSITION Moving by -0.303952 1.154702 0.830873
- | RE_POSITION Moving by -0.694227 0.033472 0.510084
- | RE_POSITION Moving by -1.217504 0.296748 -0.229030
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 376.60 PRESS = 0.0
- Etot = -16.1430 EKtot = 35.9219 EPtot = -52.0650
- BOND = 9.0222 ANGLE = 34.1052 DIHED = 29.7217
- 1-4 NB = 4.8733 1-4 EEL = 225.5268 VDWAALS = 1.5071
- EELEC = -356.8213 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.715830 3.144494 -1.481327
- | RE_POSITION Moving by -0.815732 -1.918797 -0.586703
- | RE_POSITION Moving by 0.270225 -1.865422 -0.618259
- | RE_POSITION Moving by 2.512205 -0.390876 -1.147558
- | RE_POSITION Moving by 0.547000 -0.196349 4.019827
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 368.69 PRESS = 0.0
- Etot = -17.6887 EKtot = 35.1676 EPtot = -52.8563
- BOND = 7.2886 ANGLE = 29.0844 DIHED = 28.4516
- 1-4 NB = 5.8312 1-4 EEL = 227.9671 VDWAALS = 3.7450
- EELEC = -355.2243 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.868933 1.550246 2.590681
- | RE_POSITION Moving by 0.979321 -1.654755 1.837461
- | RE_POSITION Moving by 0.179072 -0.716932 -1.431227
- | RE_POSITION Moving by -0.112670 -0.601330 0.146912
- | RE_POSITION Moving by -0.250259 -0.792340 -1.029722
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 250.00 PRESS = 0.0
- Etot = -39.9302 EKtot = 23.8467 EPtot = -63.7769
- BOND = 6.2156 ANGLE = 16.9587 DIHED = 24.8317
- 1-4 NB = 6.6132 1-4 EEL = 230.1167 VDWAALS = 1.8692
- EELEC = -350.3821 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.078834 -2.540173 3.190491
- | RE_POSITION Moving by 0.119507 0.395831 0.969595
- | RE_POSITION Moving by 2.512257 0.450567 -1.267175
- | RE_POSITION Moving by -1.091337 -1.206702 -0.025981
- | RE_POSITION Moving by 0.851418 -0.347989 0.053579
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 258.36 PRESS = 0.0
- Etot = -32.4620 EKtot = 24.6435 EPtot = -57.1055
- BOND = 5.5372 ANGLE = 19.5201 DIHED = 23.8568
- 1-4 NB = 6.7302 1-4 EEL = 234.1365 VDWAALS = -0.8166
- EELEC = -346.0697 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.379056 1.726565 -0.902364
- | RE_POSITION Moving by -1.081141 0.979695 -0.413024
- | RE_POSITION Moving by -3.550833 0.671349 -0.083819
- | RE_POSITION Moving by -1.834902 3.414618 1.398151
- | RE_POSITION Moving by -1.591739 -0.436307 0.833076
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 265.80 PRESS = 0.0
- Etot = -35.5739 EKtot = 25.3531 EPtot = -60.9269
- BOND = 7.6420 ANGLE = 19.5778 DIHED = 27.0098
- 1-4 NB = 4.8918 1-4 EEL = 226.5946 VDWAALS = -1.6028
- EELEC = -345.0401 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.260313 2.973805 -0.941395
- | RE_POSITION Moving by 2.488019 0.970034 -0.838464
- | RE_POSITION Moving by -2.279394 -0.884655 -0.913709
- | RE_POSITION Moving by 0.358233 -0.324660 -0.141257
- | RE_POSITION Moving by -0.609805 2.034080 1.516372
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 326.47 PRESS = 0.0
- Etot = -28.2640 EKtot = 31.1404 EPtot = -59.4044
- BOND = 6.6220 ANGLE = 19.7740 DIHED = 24.8091
- 1-4 NB = 7.1124 1-4 EEL = 236.3321 VDWAALS = 2.1460
- EELEC = -356.1999 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.429654 -1.085579 -0.151528
- | RE_POSITION Moving by 0.266409 0.519602 0.935067
- | RE_POSITION Moving by -0.932144 0.746298 1.532994
- | RE_POSITION Moving by -0.888471 1.515599 -0.479827
- | RE_POSITION Moving by 1.870487 -1.640055 0.080472
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 382.43 PRESS = 0.0
- Etot = -18.2937 EKtot = 36.4785 EPtot = -54.7722
- BOND = 5.1885 ANGLE = 22.5307 DIHED = 28.6537
- 1-4 NB = 6.8605 1-4 EEL = 238.1290 VDWAALS = -1.4503
- EELEC = -354.6843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.392644 -2.975932 1.384004
- | RE_POSITION Moving by -1.117953 -1.874875 -1.152152
- | RE_POSITION Moving by 0.151855 2.449498 1.341495
- | RE_POSITION Moving by -0.497096 -0.317364 2.269089
- | RE_POSITION Moving by -0.401399 -0.476182 -1.279732
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 333.75 PRESS = 0.0
- Etot = -34.1383 EKtot = 31.8344 EPtot = -65.9727
- BOND = 7.1796 ANGLE = 17.8197 DIHED = 25.9488
- 1-4 NB = 5.2429 1-4 EEL = 230.1861 VDWAALS = 0.6838
- EELEC = -353.0337 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.232559 -0.046341 -0.047510
- | RE_POSITION Moving by -1.969279 -2.319476 1.921272
- | RE_POSITION Moving by 0.204738 -0.852327 -1.780434
- | RE_POSITION Moving by 1.274882 -0.587411 -0.437637
- | RE_POSITION Moving by 4.086570 -1.246679 -0.540069
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 299.41 PRESS = 0.0
- Etot = -26.0922 EKtot = 28.5594 EPtot = -54.6517
- BOND = 6.8740 ANGLE = 26.3173 DIHED = 29.7809
- 1-4 NB = 5.1583 1-4 EEL = 227.3512 VDWAALS = 12.5966
- EELEC = -362.7299 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.114366 0.526119 -0.905014
- | RE_POSITION Moving by 1.326383 0.953616 2.392050
- | RE_POSITION Moving by 2.767457 2.392356 0.247588
- | RE_POSITION Moving by 0.968567 1.631759 0.314935
- | RE_POSITION Moving by -0.603542 -0.964951 -0.813644
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 272.73 PRESS = 0.0
- Etot = -26.5207 EKtot = 26.0146 EPtot = -52.5354
- BOND = 10.7788 ANGLE = 25.7026 DIHED = 23.7052
- 1-4 NB = 6.3636 1-4 EEL = 234.4552 VDWAALS = 7.1584
- EELEC = -360.6991 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.797110 -0.532098 2.659170
- | RE_POSITION Moving by 2.575241 1.312935 4.040346
- | RE_POSITION Moving by -0.015727 0.081663 -0.068851
- | RE_POSITION Moving by -0.526174 -1.155084 3.008458
- | RE_POSITION Moving by 1.055877 2.165814 0.982229
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 351.46 PRESS = 0.0
- Etot = -29.6944 EKtot = 33.5244 EPtot = -63.2188
- BOND = 4.3706 ANGLE = 21.7609 DIHED = 25.2023
- 1-4 NB = 5.5422 1-4 EEL = 234.8030 VDWAALS = -0.6445
- EELEC = -354.2534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.096053 0.792301 -0.900208
- | RE_POSITION Moving by -1.821263 -0.543129 -0.345029
- | RE_POSITION Moving by -0.479683 1.778743 -0.342303
- | RE_POSITION Moving by -2.241113 2.589751 -0.218745
- | RE_POSITION Moving by -0.124918 1.954021 1.092839
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 402.43 PRESS = 0.0
- Etot = -22.9538 EKtot = 38.3859 EPtot = -61.3398
- BOND = 5.4765 ANGLE = 22.8690 DIHED = 21.6876
- 1-4 NB = 7.2284 1-4 EEL = 233.7951 VDWAALS = -0.6919
- EELEC = -351.7045 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.530795 -1.734839 0.243378
- | RE_POSITION Moving by 1.858830 -1.960836 -0.087369
- | RE_POSITION Moving by -1.510476 -0.941754 -1.360153
- | RE_POSITION Moving by 0.152729 -1.008853 -1.690571
- | RE_POSITION Moving by 0.837134 -2.668742 0.236794
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 357.74 PRESS = 0.0
- Etot = -23.1669 EKtot = 34.1235 EPtot = -57.2904
- BOND = 7.9197 ANGLE = 20.8001 DIHED = 30.1090
- 1-4 NB = 6.3733 1-4 EEL = 229.8686 VDWAALS = 2.9044
- EELEC = -355.2655 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.718167 -1.168204 -2.314464
- | RE_POSITION Moving by -1.859938 2.063094 0.902047
- | RE_POSITION Moving by -0.125633 -0.510039 0.758303
- | RE_POSITION Moving by 1.372028 -1.164381 0.676535
- | RE_POSITION Moving by 1.037221 -1.714655 1.104688
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 219.51 PRESS = 0.0
- Etot = -42.2063 EKtot = 20.9379 EPtot = -63.1442
- BOND = 5.3726 ANGLE = 21.8699 DIHED = 26.2733
- 1-4 NB = 6.6053 1-4 EEL = 235.6718 VDWAALS = 5.0220
- EELEC = -363.9591 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.453664 1.131824 -0.070466
- | RE_POSITION Moving by -1.973693 2.236977 0.980698
- | RE_POSITION Moving by -3.200239 -0.892758 0.390484
- | RE_POSITION Moving by 1.530461 -0.110605 0.569903
- | RE_POSITION Moving by -3.196171 -0.773741 2.498472
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 351.01 PRESS = 0.0
- Etot = -27.4745 EKtot = 33.4815 EPtot = -60.9560
- BOND = 6.8139 ANGLE = 20.7673 DIHED = 25.0977
- 1-4 NB = 5.6843 1-4 EEL = 227.6849 VDWAALS = 0.6279
- EELEC = -347.6320 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.660414 -1.441098 -0.921583
- | RE_POSITION Moving by -1.256988 -0.167047 1.209990
- | RE_POSITION Moving by 0.793637 -1.030678 1.154940
- | RE_POSITION Moving by 0.835839 -0.848361 2.317597
- | RE_POSITION Moving by -1.309178 0.339205 -1.579638
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 298.08 PRESS = 0.0
- Etot = -29.0377 EKtot = 28.4322 EPtot = -57.4699
- BOND = 8.4998 ANGLE = 20.1671 DIHED = 26.1240
- 1-4 NB = 5.2500 1-4 EEL = 231.8889 VDWAALS = 7.1977
- EELEC = -356.5973 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.526500 -1.309387 -3.525776
- | RE_POSITION Moving by 0.475003 -1.595534 -3.540850
- | RE_POSITION Moving by 1.185266 -1.008608 -0.308716
- | RE_POSITION Moving by 0.092091 -1.424398 2.043722
- | RE_POSITION Moving by -2.861567 2.716163 -1.920886
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 288.31 PRESS = 0.0
- Etot = -35.9744 EKtot = 27.5003 EPtot = -63.4746
- BOND = 4.5721 ANGLE = 23.0082 DIHED = 27.4076
- 1-4 NB = 6.9142 1-4 EEL = 233.3038 VDWAALS = 3.8110
- EELEC = -362.4916 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.480242 0.106496 -0.315039
- | RE_POSITION Moving by -0.616025 -0.391767 0.667841
- | RE_POSITION Moving by 0.758906 -2.422315 1.693260
- | RE_POSITION Moving by 0.514001 1.382383 2.274286
- | RE_POSITION Moving by -0.536862 -1.626701 2.753120
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 250.21 PRESS = 0.0
- Etot = -34.9441 EKtot = 23.8661 EPtot = -58.8102
- BOND = 6.5002 ANGLE = 24.5149 DIHED = 30.8050
- 1-4 NB = 8.0726 1-4 EEL = 232.0743 VDWAALS = 3.2161
- EELEC = -363.9932 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.376943 -0.670991 -2.145889
- | RE_POSITION Moving by 4.666528 0.581735 -1.122327
- | RE_POSITION Moving by 0.946989 -0.226773 -1.985684
- | RE_POSITION Moving by 0.560623 0.036349 -1.968765
- | RE_POSITION Moving by -0.672806 1.001762 -1.896232
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 397.53 PRESS = 0.0
- Etot = -26.8121 EKtot = 37.9185 EPtot = -64.7306
- BOND = 7.4374 ANGLE = 20.4982 DIHED = 26.3426
- 1-4 NB = 5.3538 1-4 EEL = 227.1712 VDWAALS = 5.0597
- EELEC = -356.5935 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.778079 0.681549 -0.242010
- | RE_POSITION Moving by 0.598763 0.769047 -1.930727
- | RE_POSITION Moving by 0.877185 -0.255101 -1.879269
- | RE_POSITION Moving by 0.122982 -0.172620 -0.738248
- | RE_POSITION Moving by -2.512293 0.743188 -1.058973
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 262.54 PRESS = 0.0
- Etot = -31.8594 EKtot = 25.0423 EPtot = -56.9017
- BOND = 7.7484 ANGLE = 26.5157 DIHED = 29.9416
- 1-4 NB = 7.2838 1-4 EEL = 234.2789 VDWAALS = 6.0921
- EELEC = -368.7623 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.054890 1.256628 0.631589
- | RE_POSITION Moving by -0.582386 0.549078 -2.003837
- | RE_POSITION Moving by 2.183937 -0.355887 -2.495842
- | RE_POSITION Moving by -1.972304 -0.159920 -1.300204
- | RE_POSITION Moving by -0.797539 -0.087647 -0.009776
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 237.67 PRESS = 0.0
- Etot = -40.5070 EKtot = 22.6705 EPtot = -63.1775
- BOND = 5.8936 ANGLE = 19.5074 DIHED = 23.3681
- 1-4 NB = 8.0592 1-4 EEL = 236.1369 VDWAALS = 3.8087
- EELEC = -359.9514 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.261058 -0.277524 1.386765
- | RE_POSITION Moving by -1.890654 -1.599974 3.727244
- | RE_POSITION Moving by 0.539267 -1.919184 -0.186011
- | RE_POSITION Moving by 1.950018 -0.203563 -3.602681
- | RE_POSITION Moving by 0.719747 -4.807875 -0.495825
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 252.31 PRESS = 0.0
- Etot = -27.9055 EKtot = 24.0663 EPtot = -51.9718
- BOND = 9.4828 ANGLE = 27.2650 DIHED = 28.1470
- 1-4 NB = 5.2534 1-4 EEL = 231.6490 VDWAALS = 0.2645
- EELEC = -354.0335 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.141465 -2.414169 1.010449
- | RE_POSITION Moving by -0.659917 -0.636253 -0.539212
- | RE_POSITION Moving by -2.975911 0.384331 2.029131
- | RE_POSITION Moving by -0.186957 -0.894797 0.809475
- | RE_POSITION Moving by -0.232377 -0.540075 -0.643861
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 281.16 PRESS = 0.0
- Etot = -30.9880 EKtot = 26.8185 EPtot = -57.8065
- BOND = 6.4838 ANGLE = 22.9282 DIHED = 24.5387
- 1-4 NB = 6.1721 1-4 EEL = 235.0141 VDWAALS = 0.6776
- EELEC = -353.6210 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.039680 1.591550 -0.971170
- | RE_POSITION Moving by -1.369009 0.341393 -1.840210
- | RE_POSITION Moving by 1.820665 0.991766 0.548746
- | RE_POSITION Moving by 0.501909 -0.398091 0.769725
- | RE_POSITION Moving by 1.729069 1.647505 -3.189294
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 328.95 PRESS = 0.0
- Etot = -22.2467 EKtot = 31.3767 EPtot = -53.6234
- BOND = 9.5013 ANGLE = 23.3051 DIHED = 29.2237
- 1-4 NB = 5.4876 1-4 EEL = 224.8064 VDWAALS = -0.4756
- EELEC = -345.4720 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.367659 -1.621548 0.695806
- | RE_POSITION Moving by 0.259743 -2.593170 2.332954
- | RE_POSITION Moving by 1.436798 -1.373180 1.084235
- | RE_POSITION Moving by -0.133464 -0.553586 -0.761500
- | RE_POSITION Moving by 1.522188 -0.227901 -0.656147
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 301.44 PRESS = 0.0
- Etot = -33.7572 EKtot = 28.7527 EPtot = -62.5098
- BOND = 4.8277 ANGLE = 25.9004 DIHED = 27.0520
- 1-4 NB = 6.0480 1-4 EEL = 236.0596 VDWAALS = 5.4030
- EELEC = -367.8006 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.733917 1.129420 -0.905401
- | RE_POSITION Moving by -0.738879 3.498475 2.379200
- | RE_POSITION Moving by 3.573746 0.553494 -0.506660
- | RE_POSITION Moving by 2.466776 -0.843351 -1.065561
- | RE_POSITION Moving by 0.630093 -0.427261 0.087653
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 315.50 PRESS = 0.0
- Etot = -28.3774 EKtot = 30.0938 EPtot = -58.4712
- BOND = 5.8836 ANGLE = 23.7748 DIHED = 22.7070
- 1-4 NB = 7.0918 1-4 EEL = 228.3739 VDWAALS = 2.0885
- EELEC = -348.3907 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.371327 0.666649 2.799012
- | RE_POSITION Moving by -0.225139 2.453983 1.465445
- | RE_POSITION Moving by -1.278938 -0.602160 -0.805622
- | RE_POSITION Moving by -1.746847 -2.435748 2.781762
- | RE_POSITION Moving by -0.675203 -0.389506 0.512433
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 319.15 PRESS = 0.0
- Etot = -29.8128 EKtot = 30.4424 EPtot = -60.2553
- BOND = 6.3158 ANGLE = 29.6888 DIHED = 22.5811
- 1-4 NB = 5.4450 1-4 EEL = 227.0580 VDWAALS = 2.8913
- EELEC = -354.2354 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.418035 -1.621771 -0.794310
- | RE_POSITION Moving by -0.039502 -0.838255 1.655798
- | RE_POSITION Moving by -0.310081 0.476588 1.509099
- | RE_POSITION Moving by 0.122979 0.402677 -3.749371
- | RE_POSITION Moving by 0.308621 1.434298 -1.311862
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 284.00 PRESS = 0.0
- Etot = -22.4181 EKtot = 27.0893 EPtot = -49.5074
- BOND = 9.7010 ANGLE = 29.9455 DIHED = 22.2400
- 1-4 NB = 4.8761 1-4 EEL = 227.9843 VDWAALS = 6.5477
- EELEC = -350.8020 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.315190 -0.289869 -0.414733
- | RE_POSITION Moving by -3.863965 -3.001616 -0.312480
- | RE_POSITION Moving by -0.250894 -2.168632 0.064010
- | RE_POSITION Moving by 2.142197 1.425802 0.890167
- | RE_POSITION Moving by 0.501436 -1.453249 -1.533545
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 281.90 PRESS = 0.0
- Etot = -25.6702 EKtot = 26.8892 EPtot = -52.5594
- BOND = 11.9103 ANGLE = 14.0962 DIHED = 28.9959
- 1-4 NB = 6.9605 1-4 EEL = 232.6765 VDWAALS = 3.6374
- EELEC = -350.8363 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.125503 -0.555519 -0.739656
- | RE_POSITION Moving by -0.263882 -0.207007 -0.416821
- | RE_POSITION Moving by 0.810510 -0.558036 -1.098756
- | RE_POSITION Moving by -1.292115 0.017466 0.737006
- | RE_POSITION Moving by 0.154606 0.722607 -0.991438
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 377.69 PRESS = 0.0
- Etot = -24.0035 EKtot = 36.0263 EPtot = -60.0297
- BOND = 6.2898 ANGLE = 21.5820 DIHED = 26.7181
- 1-4 NB = 7.2893 1-4 EEL = 233.8835 VDWAALS = 3.2400
- EELEC = -359.0323 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.647204 -0.850279 -1.892799
- | RE_POSITION Moving by -2.289957 1.122699 -0.853837
- | RE_POSITION Moving by -0.826585 -1.139789 -0.514075
- | RE_POSITION Moving by 1.583621 1.061822 1.846551
- | RE_POSITION Moving by -0.220874 -0.598539 -0.435576
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 254.18 PRESS = 0.0
- Etot = -35.2858 EKtot = 24.2446 EPtot = -59.5304
- BOND = 7.7513 ANGLE = 21.1837 DIHED = 22.0788
- 1-4 NB = 8.1718 1-4 EEL = 231.5121 VDWAALS = 0.6384
- EELEC = -350.8665 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.182604 -0.899705 0.780006
- | RE_POSITION Moving by -0.404096 0.340311 -1.070272
- | RE_POSITION Moving by 0.661943 -0.212228 0.434967
- | RE_POSITION Moving by 1.317594 1.188791 2.169996
- | RE_POSITION Moving by 1.001324 3.268468 1.904479
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 331.92 PRESS = 0.0
- Etot = -23.7863 EKtot = 31.6607 EPtot = -55.4470
- BOND = 6.6507 ANGLE = 29.7274 DIHED = 27.8513
- 1-4 NB = 3.5657 1-4 EEL = 225.3477 VDWAALS = -0.2532
- EELEC = -348.3367 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.794375 1.673895 -0.669268
- | RE_POSITION Moving by -2.845522 0.609683 -0.380698
- | RE_POSITION Moving by -2.940620 -0.264585 0.693261
- | RE_POSITION Moving by -3.617133 -1.223588 0.860446
- | RE_POSITION Moving by -1.887316 -1.211515 1.324776
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 329.53 PRESS = 0.0
- Etot = -26.4548 EKtot = 31.4319 EPtot = -57.8868
- BOND = 8.7160 ANGLE = 22.1552 DIHED = 26.0250
- 1-4 NB = 7.3723 1-4 EEL = 232.5172 VDWAALS = 3.0742
- EELEC = -357.7467 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.633949 0.419207 -0.584654
- | RE_POSITION Moving by 0.301848 1.403002 -0.980560
- | RE_POSITION Moving by -2.538214 -0.061427 -2.573765
- | RE_POSITION Moving by -2.583546 0.042053 2.195359
- | RE_POSITION Moving by -1.146753 -1.311227 -1.180447
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 297.95 PRESS = 0.0
- Etot = -19.1567 EKtot = 28.4198 EPtot = -47.5765
- BOND = 15.3921 ANGLE = 23.7723 DIHED = 27.8663
- 1-4 NB = 6.6169 1-4 EEL = 228.7912 VDWAALS = 0.6375
- EELEC = -350.6527 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.556506 0.923124 -1.056622
- | RE_POSITION Moving by 1.439266 1.781086 0.406231
- | RE_POSITION Moving by -3.802563 0.523140 -1.707663
- | RE_POSITION Moving by -0.856930 1.617249 -0.010491
- | RE_POSITION Moving by -0.359973 1.822132 -1.556124
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 342.20 PRESS = 0.0
- Etot = -22.7118 EKtot = 32.6404 EPtot = -55.3522
- BOND = 6.7355 ANGLE = 29.9613 DIHED = 32.1824
- 1-4 NB = 6.4726 1-4 EEL = 232.9259 VDWAALS = 5.5736
- EELEC = -369.2035 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.889215 -2.210565 0.806437
- | RE_POSITION Moving by 1.983958 2.240440 -0.598300
- | RE_POSITION Moving by -0.699321 2.232886 -2.181439
- | RE_POSITION Moving by 0.571604 0.777670 0.299418
- | RE_POSITION Moving by -1.157400 -0.924956 -1.183167
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 255.34 PRESS = 0.0
- Etot = -31.8659 EKtot = 24.3552 EPtot = -56.2212
- BOND = 8.4633 ANGLE = 22.5934 DIHED = 30.5196
- 1-4 NB = 8.0769 1-4 EEL = 234.8232 VDWAALS = 0.9942
- EELEC = -361.6918 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.397850 -1.076345 -2.019574
- | RE_POSITION Moving by -0.974603 -1.047471 -1.754680
- | RE_POSITION Moving by -0.699081 -0.077813 -0.549456
- | RE_POSITION Moving by -2.562273 -2.299229 0.546340
- | RE_POSITION Moving by 0.956522 -1.202961 -0.928900
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 325.42 PRESS = 0.0
- Etot = -27.9891 EKtot = 31.0404 EPtot = -59.0295
- BOND = 5.7816 ANGLE = 26.0270 DIHED = 22.2491
- 1-4 NB = 7.2236 1-4 EEL = 233.3070 VDWAALS = 2.2867
- EELEC = -355.9044 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.045284 0.731662 1.202486
- | RE_POSITION Moving by 1.212477 1.338525 2.587162
- | RE_POSITION Moving by -1.582323 3.677583 1.315977
- | RE_POSITION Moving by 0.121473 2.381155 1.268042
- | RE_POSITION Moving by -0.346534 0.105314 0.696924
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 276.65 PRESS = 0.0
- Etot = -32.0683 EKtot = 26.3882 EPtot = -58.4565
- BOND = 7.5628 ANGLE = 24.6207 DIHED = 23.3196
- 1-4 NB = 6.4706 1-4 EEL = 225.8756 VDWAALS = -0.9721
- EELEC = -345.3336 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.310973 1.521557 -1.583536
- | RE_POSITION Moving by -0.244792 1.251533 -0.383725
- | RE_POSITION Moving by 2.177649 2.825253 -1.063337
- | RE_POSITION Moving by 2.855123 1.320929 -0.375752
- | RE_POSITION Moving by 1.690060 0.147972 1.492505
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 267.64 PRESS = 0.0
- Etot = -34.4089 EKtot = 25.5286 EPtot = -59.9376
- BOND = 3.4723 ANGLE = 25.1713 DIHED = 23.7077
- 1-4 NB = 6.6882 1-4 EEL = 233.1756 VDWAALS = 0.7444
- EELEC = -352.8971 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.680015 0.405167 0.382843
- | RE_POSITION Moving by -2.247137 -2.482539 0.648731
- | RE_POSITION Moving by -0.662614 -1.244107 0.273148
- | RE_POSITION Moving by -0.565440 -0.185701 0.382394
- | RE_POSITION Moving by -1.995172 -0.875970 -0.839770
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 324.85 PRESS = 0.0
- Etot = -21.5539 EKtot = 30.9855 EPtot = -52.5394
- BOND = 9.7056 ANGLE = 27.6356 DIHED = 23.5774
- 1-4 NB = 6.9055 1-4 EEL = 233.7705 VDWAALS = 3.4686
- EELEC = -357.6027 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.012812 -1.360571 1.185328
- | RE_POSITION Moving by -2.767194 -0.383979 -0.381853
- | RE_POSITION Moving by -0.172894 -1.910322 -2.278222
- | RE_POSITION Moving by 0.019462 0.809009 -0.064744
- | RE_POSITION Moving by 1.299700 2.376305 1.538126
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 280.13 PRESS = 0.0
- Etot = -31.0898 EKtot = 26.7200 EPtot = -57.8098
- BOND = 6.2327 ANGLE = 28.5844 DIHED = 22.1087
- 1-4 NB = 6.3432 1-4 EEL = 234.2842 VDWAALS = 7.1786
- EELEC = -362.5415 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.752894 1.176449 0.800254
- | RE_POSITION Moving by -1.473097 -1.026073 0.062568
- | RE_POSITION Moving by 0.950364 0.061323 -0.681636
- | RE_POSITION Moving by -1.078238 2.379048 -1.361839
- | RE_POSITION Moving by -1.034713 3.324696 1.081437
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 278.24 PRESS = 0.0
- Etot = -27.0593 EKtot = 26.5397 EPtot = -53.5989
- BOND = 7.1457 ANGLE = 27.8355 DIHED = 24.8009
- 1-4 NB = 5.2351 1-4 EEL = 222.1554 VDWAALS = 5.1863
- EELEC = -345.9578 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.823315 1.555992 0.462211
- | RE_POSITION Moving by -0.928347 2.136013 1.345331
- | RE_POSITION Moving by -0.027790 2.148214 -0.124794
- | RE_POSITION Moving by -0.806408 0.733854 -1.160036
- | RE_POSITION Moving by 0.737694 -2.518926 -1.273699
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 246.01 PRESS = 0.0
- Etot = -36.3233 EKtot = 23.4653 EPtot = -59.7886
- BOND = 5.7111 ANGLE = 25.2168 DIHED = 25.9575
- 1-4 NB = 5.4840 1-4 EEL = 231.5031 VDWAALS = 1.6393
- EELEC = -355.3004 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.341672 -1.532419 2.071866
- | RE_POSITION Moving by 0.449741 2.247007 -0.350131
- | RE_POSITION Moving by -0.383104 1.752016 -1.409921
- | RE_POSITION Moving by -2.191739 0.030785 -0.174198
- | RE_POSITION Moving by -1.251266 0.071235 -2.179995
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 309.21 PRESS = 0.0
- Etot = -29.9818 EKtot = 29.4942 EPtot = -59.4760
- BOND = 5.9971 ANGLE = 23.1802 DIHED = 25.7481
- 1-4 NB = 5.3363 1-4 EEL = 234.2269 VDWAALS = -1.3828
- EELEC = -352.5817 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.542988 0.998038 -0.660448
- | RE_POSITION Moving by 3.130453 2.539076 -0.278066
- | RE_POSITION Moving by 0.851626 -1.482144 -1.050281
- | RE_POSITION Moving by 1.229455 2.050049 0.719611
- | RE_POSITION Moving by 1.708053 -0.142320 -0.062580
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 350.03 PRESS = 0.0
- Etot = -22.4195 EKtot = 33.3874 EPtot = -55.8069
- BOND = 9.6941 ANGLE = 20.1937 DIHED = 26.7032
- 1-4 NB = 4.6054 1-4 EEL = 231.2412 VDWAALS = 3.0952
- EELEC = -351.3398 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.756003 1.280456 0.717992
- | RE_POSITION Moving by -1.575541 -0.673301 2.897928
- | RE_POSITION Moving by -0.172989 -0.999380 -0.089958
- | RE_POSITION Moving by -0.475504 0.133067 0.041475
- | RE_POSITION Moving by 0.227268 0.598998 2.024707
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 231.82 PRESS = 0.0
- Etot = -40.5823 EKtot = 22.1126 EPtot = -62.6949
- BOND = 6.0891 ANGLE = 22.3337 DIHED = 27.5216
- 1-4 NB = 6.9489 1-4 EEL = 235.9380 VDWAALS = 0.4739
- EELEC = -362.0001 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.597592 1.329845 1.831209
- | RE_POSITION Moving by -1.433389 2.166872 2.970486
- | RE_POSITION Moving by 1.344958 0.678189 1.939747
- | RE_POSITION Moving by 2.466530 -2.154014 -0.734483
- | RE_POSITION Moving by 1.137497 -1.990887 0.880124
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 258.06 PRESS = 0.0
- Etot = -36.1160 EKtot = 24.6154 EPtot = -60.7314
- BOND = 5.0420 ANGLE = 30.7005 DIHED = 27.1416
- 1-4 NB = 6.2372 1-4 EEL = 235.6224 VDWAALS = 8.2525
- EELEC = -373.7276 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.956704 -0.932508 -0.705256
- | RE_POSITION Moving by -1.054498 0.676729 -0.241164
- | RE_POSITION Moving by 0.794666 -1.155382 -0.498234
- | RE_POSITION Moving by -0.797553 -2.105701 -1.692026
- | RE_POSITION Moving by -1.012604 -0.800979 -2.201085
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 363.69 PRESS = 0.0
- Etot = -29.6086 EKtot = 34.6907 EPtot = -64.2993
- BOND = 5.0300 ANGLE = 17.8144 DIHED = 27.2387
- 1-4 NB = 6.4480 1-4 EEL = 230.8692 VDWAALS = 6.5439
- EELEC = -358.2435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.897867 0.125397 -2.288249
- | RE_POSITION Moving by 2.379787 -1.692608 0.968175
- | RE_POSITION Moving by 2.946160 -1.600613 0.491420
- | RE_POSITION Moving by 1.818674 0.088933 -1.173787
- | RE_POSITION Moving by 2.493159 -0.312735 -0.887926
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 284.69 PRESS = 0.0
- Etot = -37.3966 EKtot = 27.1550 EPtot = -64.5516
- BOND = 8.5813 ANGLE = 22.9379 DIHED = 30.1633
- 1-4 NB = 3.6829 1-4 EEL = 228.8199 VDWAALS = 1.4145
- EELEC = -360.1514 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.689486 0.385509 -1.184450
- | RE_POSITION Moving by 0.195229 1.188062 -0.424473
- | RE_POSITION Moving by -0.527037 1.574336 0.617716
- | RE_POSITION Moving by -0.556494 0.653111 0.649496
- | RE_POSITION Moving by -0.520472 2.386066 -0.526717
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 316.99 PRESS = 0.0
- Etot = -34.7480 EKtot = 30.2357 EPtot = -64.9837
- BOND = 5.3500 ANGLE = 26.0891 DIHED = 23.5625
- 1-4 NB = 4.4156 1-4 EEL = 228.3859 VDWAALS = 5.2514
- EELEC = -358.0382 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.240079 1.748603 -0.009669
- | RE_POSITION Moving by -0.444459 1.344024 1.285767
- | RE_POSITION Moving by -0.746747 2.472896 -0.140176
- | RE_POSITION Moving by 1.656761 2.951979 -0.458782
- | RE_POSITION Moving by 1.109499 2.131681 -2.947236
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 358.54 PRESS = 0.0
- Etot = -31.1766 EKtot = 34.1997 EPtot = -65.3764
- BOND = 6.4402 ANGLE = 18.4056 DIHED = 24.9210
- 1-4 NB = 6.6003 1-4 EEL = 229.9310 VDWAALS = 5.0315
- EELEC = -356.7059 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.288769 0.281500 -3.506801
- | RE_POSITION Moving by -3.338818 0.888893 -0.461789
- | RE_POSITION Moving by -0.782626 -0.648985 -0.848282
- | RE_POSITION Moving by 1.263333 2.306312 1.061307
- | RE_POSITION Moving by 1.228831 -2.249685 -1.705668
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 343.74 PRESS = 0.0
- Etot = -23.1659 EKtot = 32.7878 EPtot = -55.9538
- BOND = 5.8153 ANGLE = 28.6898 DIHED = 24.0640
- 1-4 NB = 6.9314 1-4 EEL = 231.2954 VDWAALS = 3.8185
- EELEC = -356.5681 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.581821 1.575774 -0.624122
- | RE_POSITION Moving by 1.001308 0.681998 0.607314
- | RE_POSITION Moving by 0.001126 0.156559 -0.078647
- | RE_POSITION Moving by 0.862657 0.040592 0.631378
- | RE_POSITION Moving by -0.774424 -2.904511 -0.496425
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 299.95 PRESS = 0.0
- Etot = -26.3259 EKtot = 28.6105 EPtot = -54.9364
- BOND = 9.0594 ANGLE = 16.4721 DIHED = 27.4929
- 1-4 NB = 6.7746 1-4 EEL = 233.0398 VDWAALS = 1.0813
- EELEC = -348.8566 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.837027 -0.233287 0.748765
- | RE_POSITION Moving by 0.303760 2.224892 -1.128771
- | RE_POSITION Moving by -1.057222 -0.485807 -1.543164
- | RE_POSITION Moving by -0.097076 1.734454 -0.297614
- | RE_POSITION Moving by 1.143650 0.562982 -1.422471
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 269.93 PRESS = 0.0
- Etot = -35.2117 EKtot = 25.7474 EPtot = -60.9591
- BOND = 6.2018 ANGLE = 25.3988 DIHED = 20.7633
- 1-4 NB = 5.7803 1-4 EEL = 231.2980 VDWAALS = 0.7432
- EELEC = -351.1444 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.205190 1.550121 -1.107169
- | RE_POSITION Moving by 1.656890 0.587770 -2.999950
- | RE_POSITION Moving by 0.692099 0.840561 0.195264
- | RE_POSITION Moving by -1.362444 -1.560776 0.581710
- | RE_POSITION Moving by -2.418570 1.203069 0.883827
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 327.25 PRESS = 0.0
- Etot = -31.5110 EKtot = 31.2152 EPtot = -62.7262
- BOND = 5.4199 ANGLE = 26.5461 DIHED = 22.9794
- 1-4 NB = 5.8069 1-4 EEL = 233.5471 VDWAALS = 0.5609
- EELEC = -357.5865 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.129551 2.824092 -1.146657
- | RE_POSITION Moving by 1.879612 0.585295 1.162984
- | RE_POSITION Moving by -1.029474 0.337388 -1.850029
- | RE_POSITION Moving by 0.778638 -1.142234 -2.394998
- | RE_POSITION Moving by -0.122451 1.052594 -0.330692
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 265.28 PRESS = 0.0
- Etot = -36.5639 EKtot = 25.3036 EPtot = -61.8676
- BOND = 4.1297 ANGLE = 27.9239 DIHED = 25.8717
- 1-4 NB = 6.0050 1-4 EEL = 232.6405 VDWAALS = 0.2124
- EELEC = -358.6508 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.900017 -2.164912 -1.995477
- | RE_POSITION Moving by -1.652476 1.194111 -4.008992
- | RE_POSITION Moving by -2.139631 0.178875 -1.791656
- | RE_POSITION Moving by 0.731238 0.156089 -0.832575
- | RE_POSITION Moving by 0.765982 1.457868 2.520112
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 244.87 PRESS = 0.0
- Etot = -28.6832 EKtot = 23.3573 EPtot = -52.0405
- BOND = 5.2125 ANGLE = 29.0419 DIHED = 24.6756
- 1-4 NB = 5.6055 1-4 EEL = 226.9374 VDWAALS = 5.7100
- EELEC = -349.2234 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.027826 -1.533642 -0.815757
- | RE_POSITION Moving by -2.525332 -2.211829 -0.523454
- | RE_POSITION Moving by 0.081478 -1.556339 -0.251370
- | RE_POSITION Moving by -0.169691 -1.204881 2.054958
- | RE_POSITION Moving by 1.868815 -2.492828 -0.360024
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 253.12 PRESS = 0.0
- Etot = -27.0174 EKtot = 24.1441 EPtot = -51.1615
- BOND = 11.0205 ANGLE = 25.3866 DIHED = 26.9366
- 1-4 NB = 5.0019 1-4 EEL = 233.4856 VDWAALS = 3.5998
- EELEC = -356.5925 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.770896 -1.108626 3.786072
- | RE_POSITION Moving by 0.077131 0.992545 -0.132307
- | RE_POSITION Moving by 1.290429 0.881941 0.159426
- | RE_POSITION Moving by -1.189997 -0.999308 1.910661
- | RE_POSITION Moving by 1.159175 1.617065 2.295024
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 322.51 PRESS = 0.0
- Etot = -26.0639 EKtot = 30.7627 EPtot = -56.8267
- BOND = 7.2219 ANGLE = 24.6193 DIHED = 26.6214
- 1-4 NB = 5.2466 1-4 EEL = 228.1742 VDWAALS = 2.0730
- EELEC = -350.7830 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.926183 0.894499 2.528634
- | RE_POSITION Moving by 0.596689 -1.244050 0.687779
- | RE_POSITION Moving by -0.734137 -1.080946 1.628512
- | RE_POSITION Moving by -3.097785 -3.091143 -0.693960
- | RE_POSITION Moving by 0.386997 -4.143587 0.456749
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 246.34 PRESS = 0.0
- Etot = -36.3763 EKtot = 23.4976 EPtot = -59.8739
- BOND = 5.0310 ANGLE = 27.7077 DIHED = 25.7792
- 1-4 NB = 4.4988 1-4 EEL = 231.7266 VDWAALS = -0.3242
- EELEC = -354.2930 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.193816 -1.559493 0.314429
- | RE_POSITION Moving by -1.045887 0.224322 1.920712
- | RE_POSITION Moving by -0.446605 1.751502 1.185405
- | RE_POSITION Moving by 0.811996 0.030190 0.023065
- | RE_POSITION Moving by -0.189100 -0.875057 2.403993
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 284.76 PRESS = 0.0
- Etot = -23.8376 EKtot = 27.1621 EPtot = -50.9997
- BOND = 10.1183 ANGLE = 27.9211 DIHED = 26.4299
- 1-4 NB = 7.6906 1-4 EEL = 228.2752 VDWAALS = 6.8404
- EELEC = -358.2752 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.449946 -1.186645 1.683469
- | RE_POSITION Moving by -3.183542 -4.950319 1.024173
- | RE_POSITION Moving by 0.086049 0.013820 2.658709
- | RE_POSITION Moving by -0.831864 -1.472511 1.071363
- | RE_POSITION Moving by -0.005705 -2.215580 0.859106
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 294.95 PRESS = 0.0
- Etot = -30.7338 EKtot = 28.1336 EPtot = -58.8674
- BOND = 8.5545 ANGLE = 27.0507 DIHED = 26.4103
- 1-4 NB = 5.6405 1-4 EEL = 226.4635 VDWAALS = -1.5720
- EELEC = -351.4149 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.244931 0.878869 -0.197163
- | RE_POSITION Moving by 1.224250 1.343214 0.205271
- | RE_POSITION Moving by 0.677747 -0.691668 1.309391
- | RE_POSITION Moving by -2.334980 1.091982 0.033041
- | RE_POSITION Moving by -0.008769 -1.370292 -0.630558
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 322.58 PRESS = 0.0
- Etot = -26.2538 EKtot = 30.7690 EPtot = -57.0227
- BOND = 6.8805 ANGLE = 18.2961 DIHED = 23.9017
- 1-4 NB = 7.7393 1-4 EEL = 234.8321 VDWAALS = 0.2602
- EELEC = -348.9327 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) = 303.59 PRESS = 0.0
- Etot = -28.0960 EKtot = 28.9584 EPtot = -57.0545
- BOND = 7.6281 ANGLE = 24.2883 DIHED = 26.0816
- 1-4 NB = 6.0673 1-4 EEL = 231.1625 VDWAALS = 3.2554
- EELEC = -355.5376 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- R M S F L U C T U A T I O N S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 43.63 PRESS = 0.0
- Etot = 5.9400 EKtot = 4.1618 EPtot = 4.2863
- BOND = 2.3752 ANGLE = 4.0093 DIHED = 3.0539
- 1-4 NB = 1.1326 1-4 EEL = 3.3152 VDWAALS = 3.1026
- EELEC = 6.2397 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 1.04% of List )
- | Other 0.06 (98.96% of List )
- | List time 0.07 ( 0.12% of Nonbo)
- | Short_ene time 48.33 (98.71% of Direc)
- | Other 0.63 ( 1.29% of Direc)
- | Direct Ewald time 48.96 (94.38% of Ewald)
- | Force Adjust 0.07 ( 0.14% of Ewald)
- | Virial junk 0.08 ( 0.15% of Ewald)
- | Start synchronizatio 0.06 ( 0.12% of Ewald)
- | Other 2.70 ( 5.21% of Ewald)
- | Ewald time 51.88 (99.37% of Nonbo)
- | IPS excludes 0.04 ( 0.08% of Nonbo)
- | Other 0.22 ( 0.42% of Nonbo)
- | Nonbond force 52.21 (64.97% of Force)
- | Bond/Angle/Dihedral 27.79 (34.58% of Force)
- | Other 0.36 ( 0.45% of Force)
- | Force time 80.36 (80.20% of Runmd)
- | Shake time 1.32 ( 1.32% of Runmd)
- | Verlet update time 18.22 (18.18% of Runmd)
- | Other 0.30 ( 0.30% of Runmd)
- | Runmd Time 100.21 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 100.22 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 150
- | Highest istack allocated: 30
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 100.21 Per Step(ms) = 0.10
- | ns/day = 1724.43 seconds/ns = 50.10
- | -----------------------------------------------------
- | Job began at 03:23:24.964 on 09/22/2020
- | Setup done at 03:23:24.974 on 09/22/2020
- | Run done at 03:25:05.181 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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