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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 03:50:16
- | Executable path: sander
- | Working directory: /home/sebastian/all/2-R2
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACARG-R2.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACARG-R2.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACARG-R2.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 33.679
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 03:50:13
- NATOM = 47 NTYPES = 8 NBONH = 25 MBONA = 21
- NTHETH = 54 MTHETA = 27 NPHIH = 102 MPHIA = 57
- NHPARM = 0 NPARM = 0 NNB = 239 NRES = 3
- NBONA = 21 NTHETA = 27 NPHIA = 57 NUMBND = 19
- NUMANG = 40 NPTRA = 28 NATYP = 14 NPHB = 0
- IFBOX = 0 NMXRS = 25 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506785
- | Hollerith 146
- | Integer 29005
- | Max Pairs 1081
- | nblistReal 564
- | nblist Int 1157711
- | Total 8604 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = 0.99999999
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 116.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 116. NUM_NOSHAKE = 0 CORRECTED RNDFP = 116.
- | TOTAL # of degrees of freedom (RNDF) = 116.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 844
- | TOTAL SIZE OF NONBOND LIST = 844
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 361.67 PRESS = 0.0
- Etot = -152.6810 EKtot = 41.6852 EPtot = -194.3661
- BOND = 2.3334 ANGLE = 3.9852 DIHED = 11.6313
- 1-4 NB = 8.8369 1-4 EEL = -95.3578 VDWAALS = -3.9148
- EELEC = -121.8802 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.942849 -0.738059 1.258584
- | RE_POSITION Moving by -0.131563 1.552640 -0.498917
- | RE_POSITION Moving by 0.160393 2.956474 0.099464
- | RE_POSITION Moving by 0.068584 -0.545419 -1.367165
- | RE_POSITION Moving by -0.024724 -2.839129 -1.108248
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 266.44 PRESS = 0.0
- Etot = -187.9815 EKtot = 30.7088 EPtot = -218.6902
- BOND = 16.7550 ANGLE = 22.6692 DIHED = 30.0317
- 1-4 NB = 7.5122 1-4 EEL = -101.9678 VDWAALS = 5.9930
- EELEC = -199.6835 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.145156 0.392847 0.932425
- | RE_POSITION Moving by -0.287959 0.501020 2.087004
- | RE_POSITION Moving by -1.682949 -1.284748 -3.122875
- | RE_POSITION Moving by -1.821798 0.334901 -0.064596
- | RE_POSITION Moving by 0.321142 -1.249042 0.142925
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 321.02 PRESS = 0.0
- Etot = -184.8030 EKtot = 36.9999 EPtot = -221.8028
- BOND = 9.7259 ANGLE = 17.4644 DIHED = 29.2620
- 1-4 NB = 10.7647 1-4 EEL = -100.5040 VDWAALS = -2.5221
- EELEC = -185.9936 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.231829 1.079650 -1.184845
- | RE_POSITION Moving by -0.751737 1.409331 -1.014933
- | RE_POSITION Moving by -1.277647 2.944212 1.065642
- | RE_POSITION Moving by 1.047442 2.460771 0.190171
- | RE_POSITION Moving by 1.004238 1.541349 -1.107709
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 314.21 PRESS = 0.0
- Etot = -190.4246 EKtot = 36.2149 EPtot = -226.6395
- BOND = 9.4289 ANGLE = 21.1997 DIHED = 27.2408
- 1-4 NB = 8.4009 1-4 EEL = -100.8638 VDWAALS = 1.9010
- EELEC = -193.9471 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.161949 -2.141744 0.256379
- | RE_POSITION Moving by 1.991119 0.571302 0.654916
- | RE_POSITION Moving by 2.302405 0.229982 1.406021
- | RE_POSITION Moving by -0.627344 1.066528 0.625936
- | RE_POSITION Moving by 1.328085 1.318757 0.191447
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 248.95 PRESS = 0.0
- Etot = -195.8511 EKtot = 28.6936 EPtot = -224.5447
- BOND = 13.0592 ANGLE = 23.4557 DIHED = 28.5903
- 1-4 NB = 8.4413 1-4 EEL = -106.9189 VDWAALS = 2.3678
- EELEC = -193.5403 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.972202 0.452135 0.041235
- | RE_POSITION Moving by 1.045096 -0.698179 -0.932977
- | RE_POSITION Moving by -0.430169 -0.756934 -0.679792
- | RE_POSITION Moving by 3.037828 1.076114 -2.694500
- | RE_POSITION Moving by 0.735403 -0.711492 2.266318
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 328.64 PRESS = 0.0
- Etot = -182.6044 EKtot = 37.8779 EPtot = -220.4823
- BOND = 17.8038 ANGLE = 30.2152 DIHED = 27.4706
- 1-4 NB = 8.9712 1-4 EEL = -116.6265 VDWAALS = -1.9988
- EELEC = -186.3179 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.039305 -0.233462 -0.519340
- | RE_POSITION Moving by 0.506671 2.425549 2.333749
- | RE_POSITION Moving by -0.290633 -0.556929 1.254822
- | RE_POSITION Moving by 0.650558 -2.100905 -0.607141
- | RE_POSITION Moving by -0.556918 -0.807529 0.244950
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 335.74 PRESS = 0.0
- Etot = -180.8583 EKtot = 38.6964 EPtot = -219.5547
- BOND = 10.9968 ANGLE = 30.6605 DIHED = 29.0208
- 1-4 NB = 6.5805 1-4 EEL = -94.6710 VDWAALS = 3.7805
- EELEC = -205.9228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.107786 -0.539887 0.887566
- | RE_POSITION Moving by -0.621763 2.845382 -1.536519
- | RE_POSITION Moving by 1.763285 -0.001013 1.962671
- | RE_POSITION Moving by 2.062592 -0.359083 -0.465206
- | RE_POSITION Moving by -0.402309 0.922162 3.008001
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 372.63 PRESS = 0.0
- Etot = -175.2250 EKtot = 42.9483 EPtot = -218.1732
- BOND = 5.5859 ANGLE = 27.5238 DIHED = 31.1414
- 1-4 NB = 10.0732 1-4 EEL = -88.9475 VDWAALS = -1.0500
- EELEC = -202.5001 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.645716 -0.142010 1.556759
- | RE_POSITION Moving by 0.513560 -0.585875 -0.048843
- | RE_POSITION Moving by -1.710630 -1.864315 -0.983099
- | RE_POSITION Moving by 2.982812 0.440092 1.545506
- | RE_POSITION Moving by 2.082478 2.805144 0.791274
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 326.02 PRESS = 0.0
- Etot = -182.1647 EKtot = 37.5759 EPtot = -219.7406
- BOND = 13.6054 ANGLE = 28.8384 DIHED = 28.7742
- 1-4 NB = 6.7426 1-4 EEL = -106.0082 VDWAALS = -3.2939
- EELEC = -188.3991 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.592171 -0.108338 0.793859
- | RE_POSITION Moving by -2.099502 1.106854 0.133886
- | RE_POSITION Moving by -1.050419 -0.079317 2.854335
- | RE_POSITION Moving by 0.659721 2.468451 0.735658
- | RE_POSITION Moving by 0.373001 -0.382292 -1.453316
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 304.53 PRESS = 0.0
- Etot = -179.4210 EKtot = 35.0995 EPtot = -214.5205
- BOND = 8.7252 ANGLE = 33.4911 DIHED = 21.5062
- 1-4 NB = 7.6774 1-4 EEL = -97.0564 VDWAALS = -0.2633
- EELEC = -188.6007 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.154121 -1.468960 0.344594
- | RE_POSITION Moving by 1.316725 -0.404983 1.953394
- | RE_POSITION Moving by 0.393285 1.315938 1.838739
- | RE_POSITION Moving by 1.004483 -0.609282 -2.090529
- | RE_POSITION Moving by 1.066000 -3.569360 -0.780118
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 327.70 PRESS = 0.0
- Etot = -174.3914 EKtot = 37.7698 EPtot = -212.1612
- BOND = 8.1843 ANGLE = 31.1038 DIHED = 35.1037
- 1-4 NB = 6.8279 1-4 EEL = -105.5121 VDWAALS = 4.0756
- EELEC = -191.9444 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.437319 -1.281413 -2.820275
- | RE_POSITION Moving by 0.447410 0.759071 -2.901921
- | RE_POSITION Moving by -1.695353 0.170981 -3.413708
- | RE_POSITION Moving by -1.706161 0.175825 -1.985076
- | RE_POSITION Moving by -0.887480 1.086614 -0.440191
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 309.19 PRESS = 0.0
- Etot = -184.2725 EKtot = 35.6362 EPtot = -219.9088
- BOND = 11.8627 ANGLE = 26.3533 DIHED = 24.0723
- 1-4 NB = 11.9207 1-4 EEL = -97.4464 VDWAALS = 0.8420
- EELEC = -197.5132 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.774484 0.600353 -0.114123
- | RE_POSITION Moving by -0.622402 -0.078283 1.030849
- | RE_POSITION Moving by -2.270579 -1.158447 -0.715087
- | RE_POSITION Moving by 1.941606 -1.798283 -0.192843
- | RE_POSITION Moving by 3.239013 1.662735 -0.871180
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 339.65 PRESS = 0.0
- Etot = -186.8858 EKtot = 39.1476 EPtot = -226.0334
- BOND = 6.1564 ANGLE = 23.4081 DIHED = 23.2403
- 1-4 NB = 10.3760 1-4 EEL = -90.0932 VDWAALS = 2.9451
- EELEC = -202.0661 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.264194 -0.887003 1.932491
- | RE_POSITION Moving by 0.265538 0.458589 2.857647
- | RE_POSITION Moving by -1.156437 1.512836 -0.000033
- | RE_POSITION Moving by -2.472041 -0.421276 1.387620
- | RE_POSITION Moving by -1.250821 -0.162419 -0.226439
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 304.83 PRESS = 0.0
- Etot = -184.1979 EKtot = 35.1333 EPtot = -219.3312
- BOND = 11.0052 ANGLE = 21.9343 DIHED = 33.0908
- 1-4 NB = 7.7228 1-4 EEL = -91.2574 VDWAALS = 2.0325
- EELEC = -203.8593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.604645 1.200217 -0.451419
- | RE_POSITION Moving by 0.090256 -0.072525 -0.389589
- | RE_POSITION Moving by 0.146166 -0.944172 -3.719894
- | RE_POSITION Moving by -0.858133 0.602581 0.573084
- | RE_POSITION Moving by -2.319431 0.459409 -1.049952
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 376.30 PRESS = 0.0
- Etot = -178.6124 EKtot = 43.3716 EPtot = -221.9841
- BOND = 12.2091 ANGLE = 27.0947 DIHED = 28.7482
- 1-4 NB = 6.8560 1-4 EEL = -108.7745 VDWAALS = 2.2963
- EELEC = -190.4138 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.024391 -1.879830 0.605218
- | RE_POSITION Moving by -2.226530 -0.066462 0.846328
- | RE_POSITION Moving by -0.991379 0.531027 1.277445
- | RE_POSITION Moving by -0.109172 -0.863114 1.285402
- | RE_POSITION Moving by 0.729288 1.337965 0.818764
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 289.07 PRESS = 0.0
- Etot = -185.5157 EKtot = 33.3170 EPtot = -218.8327
- BOND = 6.1568 ANGLE = 23.5411 DIHED = 24.7869
- 1-4 NB = 12.3793 1-4 EEL = -98.3006 VDWAALS = -1.2224
- EELEC = -186.1738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.813949 1.437691 1.111201
- | RE_POSITION Moving by -0.447119 0.295109 0.568712
- | RE_POSITION Moving by -0.836785 -0.160657 -0.039351
- | RE_POSITION Moving by -2.397947 -1.772026 0.216579
- | RE_POSITION Moving by -2.333750 0.298583 0.929876
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 363.45 PRESS = 0.0
- Etot = -179.9098 EKtot = 41.8898 EPtot = -221.7996
- BOND = 8.1643 ANGLE = 21.2198 DIHED = 28.2305
- 1-4 NB = 9.3290 1-4 EEL = -96.2643 VDWAALS = 4.1282
- EELEC = -196.6072 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.590544 -1.623219 0.275581
- | RE_POSITION Moving by -2.755822 -0.975006 -1.405549
- | RE_POSITION Moving by -2.029521 -2.328916 0.597312
- | RE_POSITION Moving by -0.494554 -2.004591 -3.514258
- | RE_POSITION Moving by -1.258336 -0.322304 0.050115
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 311.69 PRESS = 0.0
- Etot = -178.7631 EKtot = 35.9249 EPtot = -214.6880
- BOND = 9.2497 ANGLE = 39.8662 DIHED = 27.1766
- 1-4 NB = 8.9936 1-4 EEL = -97.6543 VDWAALS = 1.9063
- EELEC = -204.2261 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.269905 -0.797074 1.645309
- | RE_POSITION Moving by 1.453784 -0.941418 0.521624
- | RE_POSITION Moving by -1.050665 0.676100 -0.362842
- | RE_POSITION Moving by -1.596848 -0.094887 0.102825
- | RE_POSITION Moving by 0.685755 1.690008 1.170571
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 314.91 PRESS = 0.0
- Etot = -182.5907 EKtot = 36.2959 EPtot = -218.8866
- BOND = 10.9942 ANGLE = 28.0967 DIHED = 30.1318
- 1-4 NB = 9.4312 1-4 EEL = -92.4147 VDWAALS = -1.2186
- EELEC = -203.9072 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.280318 -1.226534 -0.865212
- | RE_POSITION Moving by -1.159820 0.495933 1.576664
- | RE_POSITION Moving by 0.106385 -1.384176 -1.551924
- | RE_POSITION Moving by -1.054024 -0.254808 -0.399163
- | RE_POSITION Moving by 0.133389 1.747816 -0.014728
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 334.01 PRESS = 0.0
- Etot = -188.8651 EKtot = 38.4966 EPtot = -227.3617
- BOND = 7.1855 ANGLE = 27.7294 DIHED = 24.3766
- 1-4 NB = 8.1946 1-4 EEL = -102.4744 VDWAALS = -0.5133
- EELEC = -191.8602 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.569046 -0.824860 0.365470
- | RE_POSITION Moving by 0.608670 -0.886193 -0.550106
- | RE_POSITION Moving by 0.098630 0.190671 0.127055
- | RE_POSITION Moving by -0.046068 1.158985 -0.503032
- | RE_POSITION Moving by 0.200178 -1.991892 -0.612545
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 294.88 PRESS = 0.0
- Etot = -192.2514 EKtot = 33.9870 EPtot = -226.2384
- BOND = 6.6994 ANGLE = 25.8619 DIHED = 29.5389
- 1-4 NB = 6.5235 1-4 EEL = -98.6132 VDWAALS = -0.4991
- EELEC = -195.7499 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.517125 -2.816676 -1.106177
- | RE_POSITION Moving by -0.420955 -0.664060 0.264025
- | RE_POSITION Moving by 0.838423 -0.066870 -1.027372
- | RE_POSITION Moving by -0.259367 -0.570977 2.785604
- | RE_POSITION Moving by -0.897985 0.897437 2.075626
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 340.77 PRESS = 0.0
- Etot = -178.9383 EKtot = 39.2756 EPtot = -218.2139
- BOND = 12.2551 ANGLE = 29.8278 DIHED = 24.8981
- 1-4 NB = 6.7008 1-4 EEL = -106.1651 VDWAALS = -0.4531
- EELEC = -185.2775 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.077363 1.085699 0.676723
- | RE_POSITION Moving by -3.326818 0.618741 1.950126
- | RE_POSITION Moving by -0.015490 -1.425605 -0.520206
- | RE_POSITION Moving by -1.245066 -0.646448 0.120801
- | RE_POSITION Moving by -0.971941 1.852933 1.084202
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 329.27 PRESS = 0.0
- Etot = -178.1616 EKtot = 37.9510 EPtot = -216.1126
- BOND = 10.1727 ANGLE = 28.1760 DIHED = 30.3086
- 1-4 NB = 10.3264 1-4 EEL = -101.5740 VDWAALS = 2.7700
- EELEC = -196.2922 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.957831 0.601293 -0.821212
- | RE_POSITION Moving by -0.707589 1.143577 2.387685
- | RE_POSITION Moving by 0.363081 1.245646 0.728036
- | RE_POSITION Moving by -1.739753 2.052996 -1.538185
- | RE_POSITION Moving by -0.010317 -2.351984 0.251324
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 320.33 PRESS = 0.0
- Etot = -194.7584 EKtot = 36.9207 EPtot = -231.6791
- BOND = 7.2062 ANGLE = 17.8095 DIHED = 26.8506
- 1-4 NB = 8.0886 1-4 EEL = -98.5136 VDWAALS = -0.7483
- EELEC = -192.3721 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.301945 0.021558 -0.365515
- | RE_POSITION Moving by -2.305890 -1.656150 -1.656339
- | RE_POSITION Moving by -1.518060 -0.081461 1.838073
- | RE_POSITION Moving by -1.213573 1.122226 -1.460529
- | RE_POSITION Moving by -1.058145 0.573215 -1.280014
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 233.98 PRESS = 0.0
- Etot = -201.4994 EKtot = 26.9677 EPtot = -228.4670
- BOND = 9.1925 ANGLE = 19.9542 DIHED = 30.4385
- 1-4 NB = 6.2928 1-4 EEL = -96.6738 VDWAALS = -0.5971
- EELEC = -197.0741 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.099843 0.528719 -0.315428
- | RE_POSITION Moving by 0.947956 0.869964 -2.360305
- | RE_POSITION Moving by 2.128217 -0.001799 -1.584524
- | RE_POSITION Moving by -0.058942 0.285797 -1.562691
- | RE_POSITION Moving by 0.794441 -1.408756 -0.584406
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 254.84 PRESS = 0.0
- Etot = -189.1833 EKtot = 29.3725 EPtot = -218.5558
- BOND = 9.5820 ANGLE = 27.6589 DIHED = 34.2864
- 1-4 NB = 6.9092 1-4 EEL = -100.6177 VDWAALS = -4.5779
- EELEC = -191.7967 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.067313 -1.515488 -0.584099
- | RE_POSITION Moving by -0.040339 0.647655 -2.447739
- | RE_POSITION Moving by -0.657940 0.860571 1.435878
- | RE_POSITION Moving by -1.780022 -1.462165 0.737142
- | RE_POSITION Moving by -2.865276 0.459401 -1.196115
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 307.32 PRESS = 0.0
- Etot = -181.0524 EKtot = 35.4208 EPtot = -216.4731
- BOND = 12.9028 ANGLE = 30.6133 DIHED = 26.3006
- 1-4 NB = 10.1180 1-4 EEL = -108.1209 VDWAALS = 2.2792
- EELEC = -190.5663 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.156789 -1.440332 1.167044
- | RE_POSITION Moving by 0.456403 -2.356151 -1.605606
- | RE_POSITION Moving by 2.074360 -0.796119 0.932421
- | RE_POSITION Moving by -0.498058 -1.939230 0.717483
- | RE_POSITION Moving by -0.335275 -2.258737 0.533283
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 340.84 PRESS = 0.0
- Etot = -188.7818 EKtot = 39.2839 EPtot = -228.0657
- BOND = 9.4549 ANGLE = 23.9035 DIHED = 29.5002
- 1-4 NB = 7.6024 1-4 EEL = -102.2667 VDWAALS = 4.1488
- EELEC = -200.4088 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.612459 -0.485560 -0.172566
- | RE_POSITION Moving by 0.585600 -0.181544 -0.050413
- | RE_POSITION Moving by 1.066104 1.497894 -1.912568
- | RE_POSITION Moving by 2.573041 -0.177455 -2.045697
- | RE_POSITION Moving by 0.136931 -1.450622 -0.456745
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 288.94 PRESS = 0.0
- Etot = -189.5416 EKtot = 33.3021 EPtot = -222.8437
- BOND = 13.4026 ANGLE = 23.4904 DIHED = 27.2052
- 1-4 NB = 8.5951 1-4 EEL = -104.1779 VDWAALS = 1.0577
- EELEC = -192.4169 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.762224 -0.932344 -1.010896
- | RE_POSITION Moving by 0.127154 -0.714896 1.768802
- | RE_POSITION Moving by -2.000243 1.574705 0.949076
- | RE_POSITION Moving by -1.489121 2.701251 -1.391669
- | RE_POSITION Moving by -3.404419 -0.153649 -1.402518
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 298.33 PRESS = 0.0
- Etot = -184.4392 EKtot = 34.3845 EPtot = -218.8237
- BOND = 8.9672 ANGLE = 27.9200 DIHED = 32.7734
- 1-4 NB = 8.4353 1-4 EEL = -96.0459 VDWAALS = -1.5157
- EELEC = -199.3579 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.239835 -0.824499 -1.591283
- | RE_POSITION Moving by 2.063204 -0.136821 0.850833
- | RE_POSITION Moving by 2.947158 -0.145776 2.621884
- | RE_POSITION Moving by 0.334458 1.048784 0.050376
- | RE_POSITION Moving by -0.101839 -0.364043 1.230267
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 309.28 PRESS = 0.0
- Etot = -183.5425 EKtot = 35.6467 EPtot = -219.1892
- BOND = 7.8842 ANGLE = 23.1091 DIHED = 27.3494
- 1-4 NB = 8.7644 1-4 EEL = -91.3197 VDWAALS = -2.7397
- EELEC = -192.2369 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.302611 -1.344149 0.116181
- | RE_POSITION Moving by 0.922822 -0.776225 -0.074227
- | RE_POSITION Moving by -1.121940 -1.610194 0.673996
- | RE_POSITION Moving by -2.355070 0.213333 1.907470
- | RE_POSITION Moving by -1.743546 1.364197 1.521217
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 280.05 PRESS = 0.0
- Etot = -193.4490 EKtot = 32.2777 EPtot = -225.7267
- BOND = 7.7433 ANGLE = 26.1415 DIHED = 30.7874
- 1-4 NB = 6.2014 1-4 EEL = -93.1102 VDWAALS = -2.3977
- EELEC = -201.0924 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.101252 0.743635 -0.059848
- | RE_POSITION Moving by 0.102937 0.931714 -0.423764
- | RE_POSITION Moving by -0.832237 -2.407660 0.625678
- | RE_POSITION Moving by 0.467219 -1.479341 -0.103601
- | RE_POSITION Moving by 1.226787 0.050705 1.440978
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 299.35 PRESS = 0.0
- Etot = -184.8111 EKtot = 34.5026 EPtot = -219.3138
- BOND = 6.7234 ANGLE = 27.7538 DIHED = 31.4522
- 1-4 NB = 9.9972 1-4 EEL = -94.7244 VDWAALS = 1.9681
- EELEC = -202.4840 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.404382 -1.410038 -0.550086
- | RE_POSITION Moving by -1.578603 -3.058342 -0.490712
- | RE_POSITION Moving by -0.627405 -1.493200 0.812720
- | RE_POSITION Moving by 1.175855 0.109904 0.332222
- | RE_POSITION Moving by 0.695104 -0.334033 -0.293104
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 311.63 PRESS = 0.0
- Etot = -186.0536 EKtot = 35.9174 EPtot = -221.9710
- BOND = 12.5545 ANGLE = 27.3567 DIHED = 26.3902
- 1-4 NB = 10.9424 1-4 EEL = -99.5577 VDWAALS = -3.3376
- EELEC = -196.3194 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.874327 -0.644986 -1.770063
- | RE_POSITION Moving by -0.922008 -0.136140 0.740996
- | RE_POSITION Moving by 0.092816 -0.515065 2.339709
- | RE_POSITION Moving by 0.855457 -0.474606 -1.498819
- | RE_POSITION Moving by 0.324918 -1.785689 -1.578907
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 252.07 PRESS = 0.0
- Etot = -193.3786 EKtot = 29.0533 EPtot = -222.4319
- BOND = 9.4038 ANGLE = 28.4418 DIHED = 31.1831
- 1-4 NB = 6.8016 1-4 EEL = -101.8462 VDWAALS = 0.1402
- EELEC = -196.5561 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.824456 -2.517960 -0.204197
- | RE_POSITION Moving by -1.159180 0.969468 -1.737012
- | RE_POSITION Moving by 0.320789 0.795074 -0.166421
- | RE_POSITION Moving by 0.052914 -0.573582 2.602859
- | RE_POSITION Moving by 0.567989 -0.413185 -0.493661
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 296.31 PRESS = 0.0
- Etot = -193.0929 EKtot = 34.1523 EPtot = -227.2452
- BOND = 8.7772 ANGLE = 23.3733 DIHED = 30.3678
- 1-4 NB = 6.0791 1-4 EEL = -98.9527 VDWAALS = -2.7457
- EELEC = -194.1441 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.795581 1.530004 1.139590
- | RE_POSITION Moving by 0.212040 0.085731 1.729054
- | RE_POSITION Moving by 0.978513 1.658372 0.681982
- | RE_POSITION Moving by 1.856179 -1.755310 1.930537
- | RE_POSITION Moving by 1.148581 0.102188 -1.568758
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 353.52 PRESS = 0.0
- Etot = -175.6962 EKtot = 40.7456 EPtot = -216.4418
- BOND = 8.2179 ANGLE = 26.3905 DIHED = 28.1076
- 1-4 NB = 7.7539 1-4 EEL = -93.2915 VDWAALS = 1.6631
- EELEC = -195.2833 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.070915 2.083677 -0.464683
- | RE_POSITION Moving by -0.934733 -0.528482 -2.949526
- | RE_POSITION Moving by 0.164926 -0.400661 -1.848826
- | RE_POSITION Moving by 1.060456 -1.231748 -0.694222
- | RE_POSITION Moving by -1.298854 0.117244 -0.840951
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 287.69 PRESS = 0.0
- Etot = -188.9011 EKtot = 33.1579 EPtot = -222.0590
- BOND = 11.9899 ANGLE = 25.8636 DIHED = 26.2863
- 1-4 NB = 8.8421 1-4 EEL = -102.3351 VDWAALS = -4.5972
- EELEC = -188.1087 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.366136 -0.867564 -0.312611
- | RE_POSITION Moving by 0.003728 0.016648 -1.370605
- | RE_POSITION Moving by 0.289915 -1.394188 1.472291
- | RE_POSITION Moving by 1.861025 1.382743 1.292007
- | RE_POSITION Moving by 2.510830 -0.913898 1.120510
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 316.59 PRESS = 0.0
- Etot = -185.8367 EKtot = 36.4890 EPtot = -222.3257
- BOND = 11.3928 ANGLE = 26.3183 DIHED = 25.5254
- 1-4 NB = 9.0575 1-4 EEL = -108.4188 VDWAALS = -1.8100
- EELEC = -184.3909 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.975408 -0.914725 0.091469
- | RE_POSITION Moving by -0.639455 -2.654037 0.712179
- | RE_POSITION Moving by 0.809980 0.669382 -0.500977
- | RE_POSITION Moving by -2.130806 0.933201 -3.085466
- | RE_POSITION Moving by 0.052082 -0.196075 -2.164280
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 234.19 PRESS = 0.0
- Etot = -197.5871 EKtot = 26.9922 EPtot = -224.5794
- BOND = 9.1221 ANGLE = 28.5244 DIHED = 28.5992
- 1-4 NB = 6.7260 1-4 EEL = -100.4697 VDWAALS = 0.9700
- EELEC = -198.0513 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.619926 -0.805628 -1.394220
- | RE_POSITION Moving by -1.411342 -2.743598 2.870612
- | RE_POSITION Moving by 1.527587 -2.504934 -1.037782
- | RE_POSITION Moving by 0.998321 0.511701 -2.066119
- | RE_POSITION Moving by 0.378784 0.017132 -0.865986
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 276.05 PRESS = 0.0
- Etot = -181.5807 EKtot = 31.8169 EPtot = -213.3976
- BOND = 4.5952 ANGLE = 38.3560 DIHED = 30.5337
- 1-4 NB = 8.1016 1-4 EEL = -94.0889 VDWAALS = 0.9002
- EELEC = -201.7954 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.898327 0.783514 0.202592
- | RE_POSITION Moving by 1.488746 -0.957647 0.057071
- | RE_POSITION Moving by 0.712041 0.047338 -0.280803
- | RE_POSITION Moving by 3.196768 2.459250 1.013536
- | RE_POSITION Moving by -0.405206 1.918619 1.053644
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 327.71 PRESS = 0.0
- Etot = -182.8809 EKtot = 37.7711 EPtot = -220.6520
- BOND = 8.0187 ANGLE = 22.9660 DIHED = 29.4092
- 1-4 NB = 5.1387 1-4 EEL = -96.8855 VDWAALS = -3.5621
- EELEC = -185.7368 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.601148 -3.760665 2.013976
- | RE_POSITION Moving by -2.847269 -1.965952 0.249908
- | RE_POSITION Moving by -1.618686 -1.414283 -0.571086
- | RE_POSITION Moving by -0.015125 -1.984456 1.169677
- | RE_POSITION Moving by -0.894144 2.521997 -1.923710
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 342.71 PRESS = 0.0
- Etot = -172.5683 EKtot = 39.5001 EPtot = -212.0683
- BOND = 12.9559 ANGLE = 30.9313 DIHED = 36.2793
- 1-4 NB = 5.8215 1-4 EEL = -98.5374 VDWAALS = -6.1162
- EELEC = -193.4028 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.681185 0.493221 -2.403665
- | RE_POSITION Moving by 0.611737 -0.324402 0.523709
- | RE_POSITION Moving by 0.005428 -1.478324 0.823316
- | RE_POSITION Moving by 2.225791 -1.092593 0.400956
- | RE_POSITION Moving by -0.320569 -0.715781 1.555979
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 303.27 PRESS = 0.0
- Etot = -164.4479 EKtot = 34.9540 EPtot = -199.4019
- BOND = 15.0911 ANGLE = 42.2086 DIHED = 23.0147
- 1-4 NB = 10.9693 1-4 EEL = -97.2941 VDWAALS = -1.5301
- EELEC = -191.8614 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.575761 0.458564 1.959724
- | RE_POSITION Moving by -1.506613 0.369825 2.105770
- | RE_POSITION Moving by -1.475187 0.020114 0.619862
- | RE_POSITION Moving by -1.280834 0.095502 1.773417
- | RE_POSITION Moving by 1.791172 -0.440412 1.818903
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 310.36 PRESS = 0.0
- Etot = -179.5401 EKtot = 35.7713 EPtot = -215.3114
- BOND = 6.6391 ANGLE = 24.0245 DIHED = 30.4536
- 1-4 NB = 8.6626 1-4 EEL = -91.6631 VDWAALS = -2.6473
- EELEC = -190.7808 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.650532 -2.415539 1.467091
- | RE_POSITION Moving by -1.004118 -3.387871 -2.455809
- | RE_POSITION Moving by -1.271760 0.636124 -2.181002
- | RE_POSITION Moving by 1.100004 -2.423022 0.209443
- | RE_POSITION Moving by 0.058170 -1.534706 -0.001045
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 272.39 PRESS = 0.0
- Etot = -190.6972 EKtot = 31.3951 EPtot = -222.0924
- BOND = 8.7462 ANGLE = 26.8532 DIHED = 33.3307
- 1-4 NB = 7.6774 1-4 EEL = -112.7078 VDWAALS = 2.9758
- EELEC = -188.9679 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.221490 0.063263 1.468996
- | RE_POSITION Moving by -0.250785 2.326271 1.079012
- | RE_POSITION Moving by -0.142287 -0.167243 0.372524
- | RE_POSITION Moving by 3.855378 -0.520875 1.148941
- | RE_POSITION Moving by 1.171749 1.836192 0.716907
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 265.64 PRESS = 0.0
- Etot = -190.2901 EKtot = 30.6168 EPtot = -220.9069
- BOND = 7.7513 ANGLE = 23.7669 DIHED = 27.6448
- 1-4 NB = 8.8651 1-4 EEL = -102.2479 VDWAALS = -3.5105
- EELEC = -183.1766 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.854930 1.079569 -0.468632
- | RE_POSITION Moving by -1.191225 2.739595 0.228983
- | RE_POSITION Moving by 0.425340 -0.637378 0.433064
- | RE_POSITION Moving by -0.584309 -1.667560 -2.417212
- | RE_POSITION Moving by -1.313303 0.085998 -0.275433
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 267.33 PRESS = 0.0
- Etot = -190.7946 EKtot = 30.8115 EPtot = -221.6061
- BOND = 7.0644 ANGLE = 24.2284 DIHED = 33.6677
- 1-4 NB = 5.5727 1-4 EEL = -99.2850 VDWAALS = 1.8285
- EELEC = -194.6827 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.806712 -0.892352 0.996930
- | RE_POSITION Moving by 0.834959 -1.582684 -1.097241
- | RE_POSITION Moving by -0.400781 -0.296211 -0.679251
- | RE_POSITION Moving by 1.090887 -0.795933 0.598659
- | RE_POSITION Moving by -0.835602 -1.784528 0.027470
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 274.90 PRESS = 0.0
- Etot = -185.6905 EKtot = 31.6837 EPtot = -217.3742
- BOND = 10.5850 ANGLE = 27.1893 DIHED = 33.5205
- 1-4 NB = 7.8138 1-4 EEL = -91.3097 VDWAALS = -0.2197
- EELEC = -204.9534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.260415 0.175034 -0.744466
- | RE_POSITION Moving by -0.642362 0.151182 0.165916
- | RE_POSITION Moving by -2.616036 0.554764 0.122318
- | RE_POSITION Moving by -0.999181 0.808955 1.878233
- | RE_POSITION Moving by 0.839156 -1.058532 0.438660
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 296.85 PRESS = 0.0
- Etot = -185.7147 EKtot = 34.2145 EPtot = -219.9293
- BOND = 8.3354 ANGLE = 23.2252 DIHED = 30.1036
- 1-4 NB = 10.6485 1-4 EEL = -96.0004 VDWAALS = -0.4561
- EELEC = -195.7854 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.125691 0.040541 1.219722
- | RE_POSITION Moving by -0.988022 0.773375 -0.701756
- | RE_POSITION Moving by 2.576361 -2.726998 0.804024
- | RE_POSITION Moving by 1.386365 1.078552 -1.779706
- | RE_POSITION Moving by 1.020782 -0.701256 -0.879004
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 260.50 PRESS = 0.0
- Etot = -177.4622 EKtot = 30.0240 EPtot = -207.4862
- BOND = 13.3492 ANGLE = 28.7168 DIHED = 38.6445
- 1-4 NB = 9.5447 1-4 EEL = -85.5941 VDWAALS = -2.3354
- EELEC = -209.8119 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.271537 -0.695357 -0.254131
- | RE_POSITION Moving by -2.186459 0.283218 1.171171
- | RE_POSITION Moving by 1.371898 0.344623 0.167399
- | RE_POSITION Moving by -0.717647 0.844155 0.202722
- | RE_POSITION Moving by 0.323179 -0.857463 -1.185669
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 228.52 PRESS = 0.0
- Etot = -192.2679 EKtot = 26.3387 EPtot = -218.6066
- BOND = 8.2314 ANGLE = 30.5247 DIHED = 25.3850
- 1-4 NB = 9.7730 1-4 EEL = -86.7266 VDWAALS = 1.3403
- EELEC = -207.1343 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.022615 0.412455 1.095241
- | RE_POSITION Moving by 1.433687 -2.565222 -1.135326
- | RE_POSITION Moving by 1.227399 -0.698661 0.183853
- | RE_POSITION Moving by 0.465035 -0.204798 -0.056156
- | RE_POSITION Moving by -0.408403 -0.619924 -0.999882
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 311.84 PRESS = 0.0
- Etot = -189.8733 EKtot = 35.9415 EPtot = -225.8148
- BOND = 8.2136 ANGLE = 20.5811 DIHED = 31.7157
- 1-4 NB = 7.3475 1-4 EEL = -101.9207 VDWAALS = -0.7160
- EELEC = -191.0360 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.524181 -0.129699 -0.315187
- | RE_POSITION Moving by 1.411093 1.191821 0.024238
- | RE_POSITION Moving by 0.221538 0.413497 -1.674683
- | RE_POSITION Moving by -0.523212 -0.509579 0.088377
- | RE_POSITION Moving by -1.204425 0.230592 0.041731
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 266.70 PRESS = 0.0
- Etot = -183.2535 EKtot = 30.7385 EPtot = -213.9920
- BOND = 18.7265 ANGLE = 33.6861 DIHED = 33.6088
- 1-4 NB = 7.3321 1-4 EEL = -98.6604 VDWAALS = 5.8856
- EELEC = -214.5707 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.096148 -0.542905 0.110779
- | RE_POSITION Moving by -0.851504 1.786513 -1.204459
- | RE_POSITION Moving by 1.008974 0.839081 -0.780348
- | RE_POSITION Moving by -2.715544 2.395165 -1.039600
- | RE_POSITION Moving by -1.085104 0.291571 -2.545210
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 301.37 PRESS = 0.0
- Etot = -191.3845 EKtot = 34.7346 EPtot = -226.1191
- BOND = 13.9570 ANGLE = 22.6904 DIHED = 22.9877
- 1-4 NB = 9.8130 1-4 EEL = -100.2251 VDWAALS = -0.8215
- EELEC = -194.5205 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.013101 1.137434 -2.467093
- | RE_POSITION Moving by -1.133078 -0.517443 -1.205957
- | RE_POSITION Moving by -3.035429 0.626410 -0.082678
- | RE_POSITION Moving by -1.799602 2.213679 -1.073061
- | RE_POSITION Moving by -0.224150 -3.315783 -1.827393
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 342.01 PRESS = 0.0
- Etot = -186.5202 EKtot = 39.4186 EPtot = -225.9389
- BOND = 8.6465 ANGLE = 20.5009 DIHED = 29.5684
- 1-4 NB = 8.3766 1-4 EEL = -97.5233 VDWAALS = 1.1193
- EELEC = -196.6273 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.018654 0.279712 -0.926063
- | RE_POSITION Moving by -0.991403 -0.465512 -0.244632
- | RE_POSITION Moving by -1.688034 0.226993 -0.327574
- | RE_POSITION Moving by -0.131998 1.299191 -1.909699
- | RE_POSITION Moving by -0.907195 -0.511756 -0.109911
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 268.20 PRESS = 0.0
- Etot = -191.2190 EKtot = 30.9123 EPtot = -222.1313
- BOND = 6.2265 ANGLE = 26.4045 DIHED = 31.9089
- 1-4 NB = 6.3272 1-4 EEL = -94.5859 VDWAALS = 1.2430
- EELEC = -199.6554 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.150179 0.328312 -0.210385
- | RE_POSITION Moving by -2.165175 1.585577 -1.619508
- | RE_POSITION Moving by 0.138740 -0.319093 -0.773959
- | RE_POSITION Moving by 0.617279 -1.785955 -0.022090
- | RE_POSITION Moving by 2.292701 -2.487319 -3.298614
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 316.22 PRESS = 0.0
- Etot = -189.2154 EKtot = 36.4472 EPtot = -225.6626
- BOND = 9.2905 ANGLE = 25.5585 DIHED = 27.2183
- 1-4 NB = 8.9064 1-4 EEL = -99.7408 VDWAALS = -1.2278
- EELEC = -195.6676 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.625974 -1.000514 -0.856546
- | RE_POSITION Moving by 1.328801 1.199516 -2.225905
- | RE_POSITION Moving by -0.040765 2.856455 -0.369476
- | RE_POSITION Moving by -0.139693 1.201113 2.694240
- | RE_POSITION Moving by 0.273515 0.423465 1.397554
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 379.08 PRESS = 0.0
- Etot = -184.5930 EKtot = 43.6911 EPtot = -228.2841
- BOND = 7.2116 ANGLE = 23.1995 DIHED = 25.2403
- 1-4 NB = 10.2915 1-4 EEL = -98.7895 VDWAALS = 2.8060
- EELEC = -198.2435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.422723 0.201961 1.391048
- | RE_POSITION Moving by -1.278133 3.169724 2.136790
- | RE_POSITION Moving by 2.367183 0.086915 0.100328
- | RE_POSITION Moving by 1.145063 -1.635679 -0.402874
- | RE_POSITION Moving by 0.446659 2.689756 1.612192
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 236.40 PRESS = 0.0
- Etot = -194.9854 EKtot = 27.2470 EPtot = -222.2325
- BOND = 11.8817 ANGLE = 29.7065 DIHED = 21.5032
- 1-4 NB = 9.1015 1-4 EEL = -95.2674 VDWAALS = -1.9252
- EELEC = -197.2328 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.670079 0.301143 2.723269
- | RE_POSITION Moving by 2.386670 0.013873 0.547245
- | RE_POSITION Moving by 1.988902 -0.181195 1.774345
- | RE_POSITION Moving by 1.386705 1.174066 -0.748161
- | RE_POSITION Moving by -3.302690 -0.701208 0.964893
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 359.16 PRESS = 0.0
- Etot = -182.2112 EKtot = 41.3962 EPtot = -223.6074
- BOND = 11.6015 ANGLE = 19.7232 DIHED = 30.7770
- 1-4 NB = 7.5172 1-4 EEL = -106.0228 VDWAALS = -1.6912
- EELEC = -185.5121 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.908200 0.008565 0.460040
- | RE_POSITION Moving by -0.918475 2.898045 1.076933
- | RE_POSITION Moving by -0.355434 3.084724 0.092782
- | RE_POSITION Moving by 0.434212 0.407190 0.164035
- | RE_POSITION Moving by -0.333969 0.439898 0.164503
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 292.72 PRESS = 0.0
- Etot = -187.5714 EKtot = 33.7386 EPtot = -221.3101
- BOND = 13.4558 ANGLE = 21.4241 DIHED = 30.3295
- 1-4 NB = 9.0760 1-4 EEL = -104.6989 VDWAALS = -1.0299
- EELEC = -189.8667 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.721965 1.907913 1.979198
- | RE_POSITION Moving by 1.918262 -0.152682 0.301730
- | RE_POSITION Moving by 1.917499 0.947649 0.521613
- | RE_POSITION Moving by 2.153173 -0.676005 -1.301818
- | RE_POSITION Moving by -0.167247 0.227740 0.460269
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 356.16 PRESS = 0.0
- Etot = -178.8226 EKtot = 41.0495 EPtot = -219.8722
- BOND = 11.3096 ANGLE = 20.4345 DIHED = 34.8465
- 1-4 NB = 6.4531 1-4 EEL = -95.2553 VDWAALS = 2.2578
- EELEC = -199.9184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.157231 -0.482466 0.725786
- | RE_POSITION Moving by -0.923067 -1.076064 0.389640
- | RE_POSITION Moving by -1.627621 -0.474861 0.481648
- | RE_POSITION Moving by -0.835228 2.531038 1.947544
- | RE_POSITION Moving by -0.870001 1.868744 -1.272121
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 229.21 PRESS = 0.0
- Etot = -194.9623 EKtot = 26.4187 EPtot = -221.3809
- BOND = 9.8850 ANGLE = 21.6089 DIHED = 27.4508
- 1-4 NB = 8.3584 1-4 EEL = -94.9766 VDWAALS = 2.9289
- EELEC = -196.6364 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.995615 -2.810906 -0.085889
- | RE_POSITION Moving by 0.825635 -3.013106 -0.048081
- | RE_POSITION Moving by 0.115704 -1.991234 -0.684276
- | RE_POSITION Moving by 1.585552 -2.855152 -1.046938
- | RE_POSITION Moving by 4.299424 -0.954779 -0.747284
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 379.96 PRESS = 0.0
- Etot = -176.6680 EKtot = 43.7928 EPtot = -220.4608
- BOND = 8.0373 ANGLE = 26.1564 DIHED = 31.1634
- 1-4 NB = 7.5406 1-4 EEL = -99.6246 VDWAALS = 2.2604
- EELEC = -195.9943 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.988169 -0.202643 -1.095348
- | RE_POSITION Moving by -0.347136 -1.366114 3.836082
- | RE_POSITION Moving by 1.064835 -1.227488 2.013319
- | RE_POSITION Moving by -0.549474 -0.461475 1.140311
- | RE_POSITION Moving by 1.274972 -1.326518 1.278076
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 313.03 PRESS = 0.0
- Etot = -184.2210 EKtot = 36.0784 EPtot = -220.2994
- BOND = 5.5895 ANGLE = 25.9852 DIHED = 33.8686
- 1-4 NB = 7.9296 1-4 EEL = -84.6900 VDWAALS = -0.3805
- EELEC = -208.6019 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.241407 -0.515180 -0.260385
- | RE_POSITION Moving by -0.197272 -1.292061 2.935721
- | RE_POSITION Moving by 0.282986 0.091222 -0.491423
- | RE_POSITION Moving by -1.640670 0.438845 1.258367
- | RE_POSITION Moving by -2.738963 -1.040151 2.239613
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 308.27 PRESS = 0.0
- Etot = -186.8113 EKtot = 35.5305 EPtot = -222.3419
- BOND = 7.0671 ANGLE = 27.9347 DIHED = 29.7325
- 1-4 NB = 8.3934 1-4 EEL = -102.2979 VDWAALS = -3.1341
- EELEC = -190.0376 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.842056 1.933097 2.268769
- | RE_POSITION Moving by -0.400254 1.628654 -1.323510
- | RE_POSITION Moving by -1.522314 0.650387 1.502928
- | RE_POSITION Moving by -0.652763 -1.613083 0.358726
- | RE_POSITION Moving by -2.614625 0.114184 -0.980184
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 277.79 PRESS = 0.0
- Etot = -196.4454 EKtot = 32.0167 EPtot = -228.4621
- BOND = 7.1705 ANGLE = 24.7796 DIHED = 25.0271
- 1-4 NB = 7.5128 1-4 EEL = -101.5060 VDWAALS = -2.2341
- EELEC = -189.2120 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.077772 -1.260995 1.150657
- | RE_POSITION Moving by -0.519800 -0.876110 0.010173
- | RE_POSITION Moving by 2.106066 0.183100 1.385893
- | RE_POSITION Moving by 2.072524 -2.314212 2.311657
- | RE_POSITION Moving by 1.025034 -0.766291 2.475479
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 268.55 PRESS = 0.0
- Etot = -180.9609 EKtot = 30.9525 EPtot = -211.9135
- BOND = 12.7045 ANGLE = 39.7801 DIHED = 31.2707
- 1-4 NB = 7.1335 1-4 EEL = -104.5598 VDWAALS = -4.2835
- EELEC = -193.9589 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.620137 0.437489 1.064898
- | RE_POSITION Moving by 0.539498 -1.662958 0.561054
- | RE_POSITION Moving by 1.771818 -2.007386 -0.765317
- | RE_POSITION Moving by 1.269170 -1.108231 0.515161
- | RE_POSITION Moving by -0.885089 -1.047782 -0.532489
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 301.04 PRESS = 0.0
- Etot = -186.6662 EKtot = 34.6974 EPtot = -221.3636
- BOND = 8.6431 ANGLE = 34.0089 DIHED = 29.7627
- 1-4 NB = 7.9179 1-4 EEL = -95.5633 VDWAALS = -3.0707
- EELEC = -203.0623 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.835213 -2.211955 -0.363120
- | RE_POSITION Moving by 1.369190 1.283006 -0.718953
- | RE_POSITION Moving by -1.118985 1.459777 0.834822
- | RE_POSITION Moving by -0.813358 -0.643078 0.113498
- | RE_POSITION Moving by -0.074572 0.202121 -1.527282
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 286.25 PRESS = 0.0
- Etot = -191.5999 EKtot = 32.9920 EPtot = -224.5919
- BOND = 12.6687 ANGLE = 28.6276 DIHED = 24.1558
- 1-4 NB = 10.0767 1-4 EEL = -99.5325 VDWAALS = -0.0500
- EELEC = -200.5383 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.756618 -1.036072 0.577931
- | RE_POSITION Moving by -0.160307 -0.561299 -2.003277
- | RE_POSITION Moving by 1.341249 0.192021 0.894087
- | RE_POSITION Moving by 1.536266 -1.638802 0.076629
- | RE_POSITION Moving by -0.651395 -0.230929 0.532502
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 271.46 PRESS = 0.0
- Etot = -187.3240 EKtot = 31.2873 EPtot = -218.6113
- BOND = 12.8394 ANGLE = 29.1538 DIHED = 32.1503
- 1-4 NB = 7.2122 1-4 EEL = -97.7494 VDWAALS = -3.1052
- EELEC = -199.1123 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.020887 0.960124 -0.302901
- | RE_POSITION Moving by 0.302892 1.244635 -1.260036
- | RE_POSITION Moving by -0.264685 2.108945 1.037581
- | RE_POSITION Moving by 1.211406 1.683163 1.494191
- | RE_POSITION Moving by 2.698767 1.999912 -0.333151
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 234.97 PRESS = 0.0
- Etot = -194.6229 EKtot = 27.0817 EPtot = -221.7046
- BOND = 7.9726 ANGLE = 29.7308 DIHED = 31.1877
- 1-4 NB = 6.6652 1-4 EEL = -96.3829 VDWAALS = -6.2111
- EELEC = -194.6669 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.315488 -1.150544 -2.419632
- | RE_POSITION Moving by -0.295111 1.035166 -1.295605
- | RE_POSITION Moving by -2.389765 1.099080 -0.549109
- | RE_POSITION Moving by 1.790325 1.462767 -1.437151
- | RE_POSITION Moving by 0.225233 2.094258 -3.025924
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 336.02 PRESS = 0.0
- Etot = -185.4102 EKtot = 38.7291 EPtot = -224.1393
- BOND = 7.0689 ANGLE = 26.1013 DIHED = 24.0607
- 1-4 NB = 10.4627 1-4 EEL = -94.2080 VDWAALS = 1.6310
- EELEC = -199.2560 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.251604 0.009728 -1.630255
- | RE_POSITION Moving by 1.374861 1.909569 -0.363753
- | RE_POSITION Moving by -0.026422 0.428505 -0.074540
- | RE_POSITION Moving by -2.043263 2.451526 -0.039071
- | RE_POSITION Moving by -0.126302 0.049443 2.519561
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 307.65 PRESS = 0.0
- Etot = -185.9209 EKtot = 35.4584 EPtot = -221.3793
- BOND = 5.4988 ANGLE = 21.0665 DIHED = 33.2932
- 1-4 NB = 9.6192 1-4 EEL = -97.3053 VDWAALS = 0.9678
- EELEC = -194.5194 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.518519 -0.025054 1.142149
- | RE_POSITION Moving by -2.406602 0.604895 -0.486209
- | RE_POSITION Moving by -2.296430 0.565346 -1.097438
- | RE_POSITION Moving by -0.382203 1.326138 -0.267239
- | RE_POSITION Moving by 0.238469 -0.509634 -0.274672
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 347.52 PRESS = 0.0
- Etot = -174.0600 EKtot = 40.0545 EPtot = -214.1145
- BOND = 13.6638 ANGLE = 33.3624 DIHED = 28.6517
- 1-4 NB = 8.6048 1-4 EEL = -102.6054 VDWAALS = 3.3147
- EELEC = -199.1066 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.232258 -0.895509 0.121706
- | RE_POSITION Moving by -0.444518 0.684600 1.434991
- | RE_POSITION Moving by -1.107022 1.170587 0.798069
- | RE_POSITION Moving by 2.812645 0.186848 -0.742750
- | RE_POSITION Moving by 0.008058 1.024370 2.055338
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 356.17 PRESS = 0.0
- Etot = -181.1621 EKtot = 41.0514 EPtot = -222.2134
- BOND = 11.0769 ANGLE = 23.6735 DIHED = 37.0924
- 1-4 NB = 6.8528 1-4 EEL = -103.0616 VDWAALS = -1.3948
- EELEC = -196.4527 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.259566 1.419943 0.741351
- | RE_POSITION Moving by 0.555744 0.835934 -2.194368
- | RE_POSITION Moving by -0.868953 0.012520 1.277726
- | RE_POSITION Moving by -0.822754 -1.370295 0.865481
- | RE_POSITION Moving by -1.796213 1.885868 -0.420337
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 253.07 PRESS = 0.0
- Etot = -190.9474 EKtot = 29.1685 EPtot = -220.1159
- BOND = 5.0092 ANGLE = 26.8509 DIHED = 25.3960
- 1-4 NB = 10.7471 1-4 EEL = -98.4488 VDWAALS = -4.1888
- EELEC = -185.4814 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.073329 2.514727 1.014391
- | RE_POSITION Moving by 1.785047 1.141100 -0.431790
- | RE_POSITION Moving by 1.837314 0.617642 -1.265146
- | RE_POSITION Moving by 1.797156 2.568381 1.317777
- | RE_POSITION Moving by -0.296339 -1.901763 -0.323858
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 312.93 PRESS = 0.0
- Etot = -190.1120 EKtot = 36.0671 EPtot = -226.1791
- BOND = 9.1910 ANGLE = 24.3145 DIHED = 31.7008
- 1-4 NB = 8.2322 1-4 EEL = -97.9591 VDWAALS = -1.1839
- EELEC = -200.4746 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.729718 -0.232228 -1.638251
- | RE_POSITION Moving by -0.002656 -0.429389 -0.026958
- | RE_POSITION Moving by -2.817806 2.457022 2.508585
- | RE_POSITION Moving by -2.065798 0.857331 -1.302329
- | RE_POSITION Moving by 0.736530 -2.088791 -1.990212
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 339.11 PRESS = 0.0
- Etot = -190.4695 EKtot = 39.0853 EPtot = -229.5547
- BOND = 7.6008 ANGLE = 19.2700 DIHED = 29.9243
- 1-4 NB = 6.6865 1-4 EEL = -100.3899 VDWAALS = -1.8182
- EELEC = -190.8283 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.428210 -1.689252 0.862813
- | RE_POSITION Moving by 0.157647 -3.556912 2.485065
- | RE_POSITION Moving by -0.967041 -0.201889 2.172578
- | RE_POSITION Moving by 2.430170 -0.209976 0.079472
- | RE_POSITION Moving by 0.335624 -0.436136 -0.402030
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 312.62 PRESS = 0.0
- Etot = -193.5809 EKtot = 36.0312 EPtot = -229.6121
- BOND = 12.3417 ANGLE = 19.9046 DIHED = 32.4066
- 1-4 NB = 6.8319 1-4 EEL = -101.2805 VDWAALS = -3.5426
- EELEC = -196.2738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.200211 -0.532401 1.237893
- | RE_POSITION Moving by -2.027950 -1.051906 1.224719
- | RE_POSITION Moving by -0.731937 0.262722 -1.686924
- | RE_POSITION Moving by 1.284008 -0.366728 0.811048
- | RE_POSITION Moving by -1.590589 1.329512 2.210403
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 296.58 PRESS = 0.0
- Etot = -191.8110 EKtot = 34.1825 EPtot = -225.9935
- BOND = 16.9596 ANGLE = 20.4194 DIHED = 25.7567
- 1-4 NB = 5.6985 1-4 EEL = -101.8178 VDWAALS = -4.0469
- EELEC = -188.9630 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.341280 2.870648 -1.797959
- | RE_POSITION Moving by 2.160920 0.581568 -0.201073
- | RE_POSITION Moving by 0.081663 1.038681 -0.951271
- | RE_POSITION Moving by -0.919352 -0.321238 -0.299471
- | RE_POSITION Moving by -0.966801 -0.793572 0.771595
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 370.55 PRESS = 0.0
- Etot = -185.5972 EKtot = 42.7082 EPtot = -228.3055
- BOND = 10.4239 ANGLE = 23.9002 DIHED = 23.4289
- 1-4 NB = 6.5734 1-4 EEL = -89.2454 VDWAALS = -1.2713
- EELEC = -202.1153 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.426701 -0.077932 -1.974473
- | RE_POSITION Moving by -2.540809 0.567335 1.492879
- | RE_POSITION Moving by 0.802866 -1.144584 0.318465
- | RE_POSITION Moving by -0.748751 -2.920658 -1.934861
- | RE_POSITION Moving by -0.065834 2.711231 -0.997820
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 323.71 PRESS = 0.0
- Etot = -189.9443 EKtot = 37.3101 EPtot = -227.2543
- BOND = 8.3921 ANGLE = 31.6909 DIHED = 28.3375
- 1-4 NB = 5.9585 1-4 EEL = -104.2738 VDWAALS = 3.7003
- EELEC = -201.0598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.402892 2.270450 -1.259479
- | RE_POSITION Moving by 0.359671 0.590026 1.962092
- | RE_POSITION Moving by 1.200177 0.879494 0.821223
- | RE_POSITION Moving by -0.459243 0.824855 -1.860280
- | RE_POSITION Moving by -0.552699 -1.028149 -2.028460
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 332.29 PRESS = 0.0
- Etot = -185.3437 EKtot = 38.2982 EPtot = -223.6419
- BOND = 8.3011 ANGLE = 32.5178 DIHED = 24.8052
- 1-4 NB = 7.1749 1-4 EEL = -93.6764 VDWAALS = -1.6529
- EELEC = -201.1116 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.472028 -0.053519 1.154546
- | RE_POSITION Moving by -1.169507 -1.575724 2.906794
- | RE_POSITION Moving by 0.514910 1.235308 0.800779
- | RE_POSITION Moving by 1.574999 -1.749954 0.388569
- | RE_POSITION Moving by -1.329272 0.432075 -1.258678
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 249.20 PRESS = 0.0
- Etot = -191.0064 EKtot = 28.7224 EPtot = -219.7287
- BOND = 12.2311 ANGLE = 33.0227 DIHED = 24.0637
- 1-4 NB = 5.6596 1-4 EEL = -98.2573 VDWAALS = 0.1574
- EELEC = -196.6059 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.291821 -0.833727 -2.566965
- | RE_POSITION Moving by 0.079603 -1.302959 -1.171288
- | RE_POSITION Moving by 1.194960 -1.291270 0.969686
- | RE_POSITION Moving by 0.441304 -1.729263 -1.362394
- | RE_POSITION Moving by -0.201939 -1.321853 1.839080
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 316.18 PRESS = 0.0
- Etot = -193.4470 EKtot = 36.4424 EPtot = -229.8894
- BOND = 7.5801 ANGLE = 19.8987 DIHED = 27.7298
- 1-4 NB = 8.7723 1-4 EEL = -86.2543 VDWAALS = -3.3727
- EELEC = -204.2434 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.980841 1.166056 1.523589
- | RE_POSITION Moving by -1.374777 0.786694 -0.651295
- | RE_POSITION Moving by 0.433269 -3.620741 -1.164567
- | RE_POSITION Moving by -2.192265 -2.357785 1.041971
- | RE_POSITION Moving by 0.117201 1.197771 -0.846578
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 236.87 PRESS = 0.0
- Etot = -194.7922 EKtot = 27.3013 EPtot = -222.0935
- BOND = 9.0032 ANGLE = 24.4891 DIHED = 29.8146
- 1-4 NB = 6.4919 1-4 EEL = -90.0533 VDWAALS = 1.7481
- EELEC = -203.5870 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.504386 0.289171 -0.495082
- | RE_POSITION Moving by -0.285803 -1.830556 -1.561040
- | RE_POSITION Moving by 0.042172 -0.086738 -0.942515
- | RE_POSITION Moving by -3.195370 1.406782 0.963624
- | RE_POSITION Moving by -2.967404 -1.332902 -0.343142
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 354.02 PRESS = 0.0
- Etot = -186.8415 EKtot = 40.8033 EPtot = -227.6448
- BOND = 5.5117 ANGLE = 25.1012 DIHED = 28.1697
- 1-4 NB = 7.4189 1-4 EEL = -93.7542 VDWAALS = -2.7475
- EELEC = -197.3446 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.407549 -2.511268 -1.853652
- | RE_POSITION Moving by -0.844544 -2.181685 -0.198829
- | RE_POSITION Moving by -0.512436 0.160748 0.211747
- | RE_POSITION Moving by -1.306735 0.313423 0.429283
- | RE_POSITION Moving by -1.361666 -3.407371 0.008614
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 339.74 PRESS = 0.0
- Etot = -193.6802 EKtot = 39.1573 EPtot = -232.8375
- BOND = 8.1587 ANGLE = 26.2715 DIHED = 22.2792
- 1-4 NB = 6.7008 1-4 EEL = -98.6219 VDWAALS = -1.7899
- EELEC = -195.8359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.070401 -1.674827 -0.652192
- | RE_POSITION Moving by 1.424618 0.887529 0.923773
- | RE_POSITION Moving by 1.940517 -0.141413 -1.996548
- | RE_POSITION Moving by 1.393048 -2.128118 0.408697
- | RE_POSITION Moving by -0.040149 -1.626222 -0.197202
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 315.09 PRESS = 0.0
- Etot = -191.0464 EKtot = 36.3160 EPtot = -227.3624
- BOND = 10.7056 ANGLE = 23.9671 DIHED = 29.4986
- 1-4 NB = 7.5552 1-4 EEL = -98.7831 VDWAALS = -2.5890
- EELEC = -197.7168 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.014751 0.574094 1.602139
- | RE_POSITION Moving by 2.861766 -0.237591 0.090919
- | RE_POSITION Moving by -1.023703 -0.685831 0.506027
- | RE_POSITION Moving by -1.279795 -0.553534 0.453843
- | RE_POSITION Moving by -1.044878 -2.318496 1.545403
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 280.18 PRESS = 0.0
- Etot = -199.5294 EKtot = 32.2931 EPtot = -231.8224
- BOND = 7.6497 ANGLE = 16.8410 DIHED = 30.9817
- 1-4 NB = 8.6508 1-4 EEL = -95.4966 VDWAALS = -0.6068
- EELEC = -199.8423 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.887713 0.964930 1.261186
- | RE_POSITION Moving by 0.979098 1.057190 1.778024
- | RE_POSITION Moving by -1.334237 1.473991 -0.094511
- | RE_POSITION Moving by -1.335660 0.330330 -0.603550
- | RE_POSITION Moving by -1.462086 2.453423 -0.833599
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 300.91 PRESS = 0.0
- Etot = -198.4323 EKtot = 34.6815 EPtot = -233.1137
- BOND = 8.9511 ANGLE = 22.6075 DIHED = 25.5340
- 1-4 NB = 9.1353 1-4 EEL = -93.1572 VDWAALS = -0.1575
- EELEC = -206.0268 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.969566 -0.264176 -3.290873
- | RE_POSITION Moving by -0.503816 1.392989 -1.556477
- | RE_POSITION Moving by 1.195389 1.102566 -1.085461
- | RE_POSITION Moving by -0.270962 0.535178 -0.212107
- | RE_POSITION Moving by -0.437486 0.829714 -2.398777
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 233.98 PRESS = 0.0
- Etot = -200.0198 EKtot = 26.9681 EPtot = -226.9880
- BOND = 12.7992 ANGLE = 22.6314 DIHED = 29.8259
- 1-4 NB = 7.4652 1-4 EEL = -105.0911 VDWAALS = 0.7201
- EELEC = -195.3388 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.131250 -2.377706 -1.018482
- | RE_POSITION Moving by 1.017278 -1.095350 0.951087
- | RE_POSITION Moving by -1.741648 1.896212 3.063656
- | RE_POSITION Moving by -0.389899 -0.485566 -0.392247
- | RE_POSITION Moving by 0.619245 1.024829 -1.122608
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 353.27 PRESS = 0.0
- Etot = -184.9547 EKtot = 40.7169 EPtot = -225.6716
- BOND = 10.2096 ANGLE = 28.7533 DIHED = 23.8279
- 1-4 NB = 6.3668 1-4 EEL = -103.4428 VDWAALS = 1.7382
- EELEC = -193.1245 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.628450 1.920210 -0.132725
- | RE_POSITION Moving by -1.202219 -1.021323 0.696158
- | RE_POSITION Moving by 1.440184 -1.050441 -0.608366
- | RE_POSITION Moving by 1.535779 -0.935445 0.446271
- | RE_POSITION Moving by 2.303697 -1.027771 -0.025046
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 255.77 PRESS = 0.0
- Etot = -191.6621 EKtot = 29.4789 EPtot = -221.1410
- BOND = 10.1490 ANGLE = 28.3141 DIHED = 28.3075
- 1-4 NB = 8.1711 1-4 EEL = -92.6963 VDWAALS = -4.4256
- EELEC = -198.9608 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.055136 -0.935183 -0.326966
- | RE_POSITION Moving by -0.299199 -0.942801 0.344695
- | RE_POSITION Moving by -0.085251 -0.500530 -1.998151
- | RE_POSITION Moving by -1.127009 -1.312558 -1.150475
- | RE_POSITION Moving by -3.588490 1.073360 2.266399
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 346.05 PRESS = 0.0
- Etot = -194.2050 EKtot = 39.8843 EPtot = -234.0893
- BOND = 8.0860 ANGLE = 23.9260 DIHED = 23.8160
- 1-4 NB = 6.5512 1-4 EEL = -103.0195 VDWAALS = 0.3601
- EELEC = -193.8092 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.481155 -0.900896 -1.135002
- | RE_POSITION Moving by -0.036508 -1.042041 -1.300300
- | RE_POSITION Moving by 0.997993 2.006236 -1.287359
- | RE_POSITION Moving by 1.841036 0.018657 1.773488
- | RE_POSITION Moving by -0.862207 -1.745281 2.000142
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 345.40 PRESS = 0.0
- Etot = -180.3817 EKtot = 39.8099 EPtot = -220.1916
- BOND = 12.2946 ANGLE = 26.2594 DIHED = 34.6902
- 1-4 NB = 7.2899 1-4 EEL = -96.0870 VDWAALS = -0.0835
- EELEC = -204.5552 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.423911 0.483572 0.934501
- | RE_POSITION Moving by -1.235458 -0.411534 4.309823
- | RE_POSITION Moving by -1.835934 -0.466198 0.064844
- | RE_POSITION Moving by -0.043558 1.517136 0.148554
- | RE_POSITION Moving by 2.172761 1.284291 -1.239420
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 255.56 PRESS = 0.0
- Etot = -198.4925 EKtot = 29.4546 EPtot = -227.9471
- BOND = 11.8497 ANGLE = 20.2054 DIHED = 29.6326
- 1-4 NB = 5.9331 1-4 EEL = -91.8303 VDWAALS = 1.2520
- EELEC = -204.9897 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.896233 -0.681623 -0.755253
- | RE_POSITION Moving by -0.031995 1.150995 0.470940
- | RE_POSITION Moving by 1.131954 -0.061323 -2.136099
- | RE_POSITION Moving by 0.102762 0.074025 -0.370230
- | RE_POSITION Moving by -2.204291 0.076622 -2.262216
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 351.88 PRESS = 0.0
- Etot = -182.5533 EKtot = 40.5571 EPtot = -223.1104
- BOND = 9.2515 ANGLE = 26.7003 DIHED = 28.1015
- 1-4 NB = 5.6954 1-4 EEL = -97.4217 VDWAALS = -1.4741
- EELEC = -193.9632 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.189958 -0.581086 -3.638065
- | RE_POSITION Moving by 0.694597 0.709168 0.442820
- | RE_POSITION Moving by -0.519487 -0.058873 -0.823309
- | RE_POSITION Moving by -2.677025 -0.027462 0.110575
- | RE_POSITION Moving by -0.518748 0.416355 -0.554134
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 273.74 PRESS = 0.0
- Etot = -190.4800 EKtot = 31.5503 EPtot = -222.0303
- BOND = 10.1463 ANGLE = 23.6168 DIHED = 31.5536
- 1-4 NB = 7.1094 1-4 EEL = -92.2019 VDWAALS = 3.4939
- EELEC = -205.7484 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.445329 -1.062868 0.906290
- | RE_POSITION Moving by -1.664532 -2.282184 -1.620900
- | RE_POSITION Moving by -1.822880 1.003930 -0.564298
- | RE_POSITION Moving by -1.738502 -0.500850 2.083374
- | RE_POSITION Moving by 0.951667 1.011793 1.843013
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 271.63 PRESS = 0.0
- Etot = -195.6966 EKtot = 31.3078 EPtot = -227.0044
- BOND = 9.4308 ANGLE = 21.5055 DIHED = 27.5698
- 1-4 NB = 5.6688 1-4 EEL = -90.2870 VDWAALS = -2.3872
- EELEC = -198.5052 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.138328 -0.108873 0.034080
- | RE_POSITION Moving by -0.655562 0.622539 -0.457504
- | RE_POSITION Moving by 2.326529 -0.375222 2.603549
- | RE_POSITION Moving by -1.746468 1.298539 -0.500699
- | RE_POSITION Moving by -0.635165 -0.880646 -1.726382
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 343.33 PRESS = 0.0
- Etot = -181.7863 EKtot = 39.5717 EPtot = -221.3579
- BOND = 13.3640 ANGLE = 24.9361 DIHED = 28.4113
- 1-4 NB = 5.7649 1-4 EEL = -103.3030 VDWAALS = -0.9631
- EELEC = -189.5681 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.222718 -1.065527 -0.375579
- | RE_POSITION Moving by -0.643140 -1.923422 -3.037186
- | RE_POSITION Moving by 0.026108 0.484955 -2.250900
- | RE_POSITION Moving by -3.544562 1.238528 -1.604411
- | RE_POSITION Moving by 1.274805 0.435875 -1.238981
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 316.60 PRESS = 0.0
- Etot = -188.7881 EKtot = 36.4908 EPtot = -225.2789
- BOND = 9.5775 ANGLE = 33.7953 DIHED = 25.9133
- 1-4 NB = 6.2823 1-4 EEL = -103.2869 VDWAALS = -2.6060
- EELEC = -194.9545 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.763752 0.658343 1.281536
- | RE_POSITION Moving by -0.012464 0.189851 -0.397559
- | RE_POSITION Moving by 0.091731 0.334940 -1.263851
- | RE_POSITION Moving by 0.321983 -0.740887 -0.072850
- | RE_POSITION Moving by 0.280727 -0.190144 -0.510252
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 275.10 PRESS = 0.0
- Etot = -194.6126 EKtot = 31.7069 EPtot = -226.3196
- BOND = 7.4808 ANGLE = 28.2206 DIHED = 29.7576
- 1-4 NB = 7.8598 1-4 EEL = -98.6338 VDWAALS = -1.7520
- EELEC = -199.2526 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.673285 -0.258764 1.757964
- | RE_POSITION Moving by 3.255813 -2.257144 -0.716318
- | RE_POSITION Moving by 1.177803 1.225669 1.953953
- | RE_POSITION Moving by 1.158579 0.466117 0.715854
- | RE_POSITION Moving by -1.594088 2.425168 -0.863003
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 367.30 PRESS = 0.0
- Etot = -180.4196 EKtot = 42.3338 EPtot = -222.7534
- BOND = 9.3089 ANGLE = 27.9423 DIHED = 25.4268
- 1-4 NB = 9.5723 1-4 EEL = -100.9126 VDWAALS = 0.6533
- EELEC = -194.7443 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.097683 -0.190554 -1.942406
- | RE_POSITION Moving by 0.195022 -0.432567 -1.139232
- | RE_POSITION Moving by 1.117514 -0.600093 -0.398571
- | RE_POSITION Moving by -1.909766 -1.153307 -0.949512
- | RE_POSITION Moving by 0.400422 0.459624 -1.501795
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 292.23 PRESS = 0.0
- Etot = -189.5896 EKtot = 33.6812 EPtot = -223.2708
- BOND = 5.1266 ANGLE = 31.5914 DIHED = 21.2818
- 1-4 NB = 7.7715 1-4 EEL = -86.5250 VDWAALS = 2.5472
- EELEC = -205.0642 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.316501 -0.172052 -2.132334
- | RE_POSITION Moving by 0.235104 -2.798234 0.026615
- | RE_POSITION Moving by 2.621202 -1.655383 -1.854443
- | RE_POSITION Moving by 1.368541 -1.716415 -0.685288
- | RE_POSITION Moving by 1.304368 2.432995 -1.570301
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 299.51 PRESS = 0.0
- Etot = -192.8861 EKtot = 34.5206 EPtot = -227.4067
- BOND = 7.6204 ANGLE = 29.5815 DIHED = 32.7757
- 1-4 NB = 6.4976 1-4 EEL = -102.4797 VDWAALS = 1.1503
- EELEC = -202.5526 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.734479 0.967845 0.285517
- | RE_POSITION Moving by 0.486452 -0.344080 -0.233694
- | RE_POSITION Moving by -1.815163 1.094249 0.466394
- | RE_POSITION Moving by -0.387481 0.893361 1.046420
- | RE_POSITION Moving by 2.155030 0.727483 0.597082
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 236.84 PRESS = 0.0
- Etot = -199.6617 EKtot = 27.2972 EPtot = -226.9589
- BOND = 12.4541 ANGLE = 25.9332 DIHED = 27.3974
- 1-4 NB = 5.6021 1-4 EEL = -100.5977 VDWAALS = -2.7230
- EELEC = -195.0251 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.640409 -1.726862 -2.837632
- | RE_POSITION Moving by 1.202413 -1.823998 0.194340
- | RE_POSITION Moving by 1.374202 -2.765857 -1.257948
- | RE_POSITION Moving by -1.064569 -0.139853 0.369269
- | RE_POSITION Moving by 1.526682 -1.328221 -1.908218
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 278.35 PRESS = 0.0
- Etot = -202.1416 EKtot = 32.0822 EPtot = -234.2238
- BOND = 11.4564 ANGLE = 22.2010 DIHED = 27.7225
- 1-4 NB = 5.6018 1-4 EEL = -105.7493 VDWAALS = -0.7023
- EELEC = -194.7538 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.827949 0.912844 -1.001289
- | RE_POSITION Moving by -2.240262 1.157946 2.288157
- | RE_POSITION Moving by -1.043936 1.386609 2.359952
- | RE_POSITION Moving by 0.129833 0.730141 -0.709453
- | RE_POSITION Moving by -0.977218 2.032570 2.037320
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 325.86 PRESS = 0.0
- Etot = -198.2316 EKtot = 37.5580 EPtot = -235.7896
- BOND = 4.9825 ANGLE = 21.9425 DIHED = 32.2375
- 1-4 NB = 7.4129 1-4 EEL = -91.6887 VDWAALS = 3.5678
- EELEC = -214.2442 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.009304 0.669255 2.967633
- | RE_POSITION Moving by 1.416377 -0.317890 0.988630
- | RE_POSITION Moving by 1.911818 1.512590 -0.993517
- | RE_POSITION Moving by 3.352811 1.754488 -2.475675
- | RE_POSITION Moving by 0.624472 1.707252 1.658462
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 314.62 PRESS = 0.0
- Etot = -189.0636 EKtot = 36.2619 EPtot = -225.3255
- BOND = 8.0655 ANGLE = 26.1207 DIHED = 26.6840
- 1-4 NB = 8.3500 1-4 EEL = -92.0535 VDWAALS = -5.2297
- EELEC = -197.2626 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.296577 2.237627 -1.126653
- | RE_POSITION Moving by -2.169966 -0.842373 -0.177115
- | RE_POSITION Moving by -0.825645 -1.752192 -0.475296
- | RE_POSITION Moving by -0.282016 0.533280 0.327645
- | RE_POSITION Moving by -1.050578 -2.108763 0.240725
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 407.38 PRESS = 0.0
- Etot = -176.6949 EKtot = 46.9539 EPtot = -223.6487
- BOND = 9.6344 ANGLE = 21.8638 DIHED = 39.1732
- 1-4 NB = 7.5066 1-4 EEL = -94.7474 VDWAALS = -1.3658
- EELEC = -205.7137 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.214662 -0.955785 2.032452
- | RE_POSITION Moving by 0.212479 -0.039506 2.550144
- | RE_POSITION Moving by 1.218600 0.767942 1.888526
- | RE_POSITION Moving by -0.339098 -0.476577 -1.606643
- | RE_POSITION Moving by -0.730747 -0.223020 -0.001789
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 332.19 PRESS = 0.0
- Etot = -188.1982 EKtot = 38.2868 EPtot = -226.4850
- BOND = 7.5540 ANGLE = 26.2396 DIHED = 25.3415
- 1-4 NB = 8.3580 1-4 EEL = -101.2000 VDWAALS = 3.4416
- EELEC = -196.2197 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.896358 0.925520 -0.588555
- | RE_POSITION Moving by -0.355871 -1.251854 2.972272
- | RE_POSITION Moving by 1.281078 0.828834 0.138640
- | RE_POSITION Moving by 1.138587 -2.403836 0.842795
- | RE_POSITION Moving by -0.454974 1.462355 -0.743380
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 339.47 PRESS = 0.0
- Etot = -193.7537 EKtot = 39.1258 EPtot = -232.8796
- BOND = 5.1020 ANGLE = 29.3941 DIHED = 24.7091
- 1-4 NB = 7.6511 1-4 EEL = -94.9941 VDWAALS = -0.0335
- EELEC = -204.7084 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.363138 -2.593589 -0.492421
- | RE_POSITION Moving by -2.912213 -0.785842 -1.746832
- | RE_POSITION Moving by -1.840844 1.329801 1.173873
- | RE_POSITION Moving by -1.712097 0.415168 0.569853
- | RE_POSITION Moving by 0.719760 2.938733 -2.513702
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 291.07 PRESS = 0.0
- Etot = -188.7853 EKtot = 33.5484 EPtot = -222.3336
- BOND = 11.0374 ANGLE = 24.2405 DIHED = 34.2201
- 1-4 NB = 6.4604 1-4 EEL = -100.7772 VDWAALS = -2.5971
- EELEC = -194.9177 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.016540 -0.537400 -1.370897
- | RE_POSITION Moving by -1.418727 -0.543403 0.425157
- | RE_POSITION Moving by 1.332262 1.438383 1.565235
- | RE_POSITION Moving by 1.043867 0.769483 1.842291
- | RE_POSITION Moving by 1.239753 -0.077606 -0.861047
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 346.27 PRESS = 0.0
- Etot = -186.0753 EKtot = 39.9105 EPtot = -225.9858
- BOND = 7.7942 ANGLE = 28.4435 DIHED = 29.7916
- 1-4 NB = 6.0765 1-4 EEL = -97.3303 VDWAALS = -1.5183
- EELEC = -199.2430 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.063157 1.345194 -0.468738
- | RE_POSITION Moving by 0.693845 -2.096692 -1.447660
- | RE_POSITION Moving by 1.387953 -1.737877 0.418059
- | RE_POSITION Moving by 0.524396 0.625511 0.820195
- | RE_POSITION Moving by -0.062252 0.806805 0.916759
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 299.13 PRESS = 0.0
- Etot = -191.0218 EKtot = 34.4765 EPtot = -225.4983
- BOND = 11.4951 ANGLE = 25.2286 DIHED = 22.3782
- 1-4 NB = 10.4471 1-4 EEL = -98.6609 VDWAALS = 1.6096
- EELEC = -197.9960 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.475666 0.274920 -0.149870
- | RE_POSITION Moving by -0.552560 1.128344 -0.301259
- | RE_POSITION Moving by -0.770383 -1.345691 1.815802
- | RE_POSITION Moving by 1.733855 -0.274779 -2.528162
- | RE_POSITION Moving by 1.755793 -1.862184 -0.613732
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 304.13 PRESS = 0.0
- Etot = -189.8151 EKtot = 35.0536 EPtot = -224.8687
- BOND = 4.9161 ANGLE = 28.9609 DIHED = 25.1164
- 1-4 NB = 7.3400 1-4 EEL = -95.1558 VDWAALS = -1.8043
- EELEC = -194.2420 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.485120 -0.669040 0.372225
- | RE_POSITION Moving by 1.229268 -0.846969 2.389891
- | RE_POSITION Moving by 2.463966 1.241500 0.734067
- | RE_POSITION Moving by 0.065982 0.452530 1.204458
- | RE_POSITION Moving by 2.186629 -0.638988 1.149152
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 300.79 PRESS = 0.0
- Etot = -187.8996 EKtot = 34.6687 EPtot = -222.5683
- BOND = 12.3697 ANGLE = 30.1892 DIHED = 29.6873
- 1-4 NB = 4.6480 1-4 EEL = -96.3282 VDWAALS = -1.2895
- EELEC = -201.8448 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.375113 -0.321711 4.642371
- | RE_POSITION Moving by 0.899905 0.356702 0.499952
- | RE_POSITION Moving by 1.992236 -0.186708 0.741264
- | RE_POSITION Moving by 1.039292 0.497916 -0.406843
- | RE_POSITION Moving by -0.391094 -0.663881 0.314403
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 282.96 PRESS = 0.0
- Etot = -188.9203 EKtot = 32.6134 EPtot = -221.5338
- BOND = 6.1977 ANGLE = 25.7042 DIHED = 30.4667
- 1-4 NB = 6.4409 1-4 EEL = -93.1896 VDWAALS = 1.9979
- EELEC = -199.1515 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.005025 0.128256 0.048250
- | RE_POSITION Moving by -1.582914 1.894109 1.427437
- | RE_POSITION Moving by 0.559880 -1.400252 0.159076
- | RE_POSITION Moving by -0.327625 -0.260580 1.098643
- | RE_POSITION Moving by -1.559215 0.002275 -0.411591
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 347.98 PRESS = 0.0
- Etot = -197.7792 EKtot = 40.1069 EPtot = -237.8861
- BOND = 5.8634 ANGLE = 14.5319 DIHED = 24.4338
- 1-4 NB = 6.9989 1-4 EEL = -97.6467 VDWAALS = -2.6660
- EELEC = -189.4012 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.662677 -0.820010 -0.273682
- | RE_POSITION Moving by -1.289818 -2.389834 -1.570121
- | RE_POSITION Moving by -2.991473 0.209516 1.526553
- | RE_POSITION Moving by 1.694915 0.557844 1.106870
- | RE_POSITION Moving by -1.349437 -1.389975 0.087708
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 386.94 PRESS = 0.0
- Etot = -179.1030 EKtot = 44.5973 EPtot = -223.7003
- BOND = 14.7392 ANGLE = 21.8228 DIHED = 32.2696
- 1-4 NB = 5.7173 1-4 EEL = -109.0737 VDWAALS = 1.7921
- EELEC = -190.9677 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.425854 0.976549 0.072372
- | RE_POSITION Moving by -1.638279 0.813709 0.517380
- | RE_POSITION Moving by -0.702905 -0.095040 -0.252284
- | RE_POSITION Moving by 0.213535 0.178482 0.891628
- | RE_POSITION Moving by -3.582896 -2.067603 0.978609
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 327.88 PRESS = 0.0
- Etot = -184.9917 EKtot = 37.7902 EPtot = -222.7819
- BOND = 12.1105 ANGLE = 22.6036 DIHED = 26.6722
- 1-4 NB = 8.7778 1-4 EEL = -96.1193 VDWAALS = 0.8331
- EELEC = -197.6598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.358086 -2.918111 -0.125040
- | RE_POSITION Moving by -1.088163 -1.376675 1.966046
- | RE_POSITION Moving by 1.325240 -1.730065 1.781700
- | RE_POSITION Moving by -2.035477 -0.570558 -1.285901
- | RE_POSITION Moving by 0.016519 0.329560 -0.794223
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 335.69 PRESS = 0.0
- Etot = -185.6556 EKtot = 38.6905 EPtot = -224.3461
- BOND = 9.8008 ANGLE = 24.6033 DIHED = 28.2466
- 1-4 NB = 6.6609 1-4 EEL = -90.3052 VDWAALS = -3.4883
- EELEC = -199.8641 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.257183 -1.659096 -2.398536
- | RE_POSITION Moving by -0.368780 0.398639 0.254899
- | RE_POSITION Moving by -0.799920 2.740191 -0.739205
- | RE_POSITION Moving by -1.487500 0.846507 1.546022
- | RE_POSITION Moving by 0.747364 -1.191518 -0.421472
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 237.68 PRESS = 0.0
- Etot = -203.7684 EKtot = 27.3945 EPtot = -231.1629
- BOND = 7.5254 ANGLE = 19.4934 DIHED = 28.9691
- 1-4 NB = 7.1350 1-4 EEL = -96.5043 VDWAALS = -0.2247
- EELEC = -197.5569 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.507215 1.272389 2.205991
- | RE_POSITION Moving by -1.440135 -0.890900 0.525159
- | RE_POSITION Moving by -0.124496 0.333626 -0.789517
- | RE_POSITION Moving by 0.756701 0.021791 -2.345732
- | RE_POSITION Moving by 1.231285 -0.282199 -2.159149
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 242.03 PRESS = 0.0
- Etot = -203.2499 EKtot = 27.8954 EPtot = -231.1453
- BOND = 10.2219 ANGLE = 23.7885 DIHED = 25.5614
- 1-4 NB = 6.9627 1-4 EEL = -94.0990 VDWAALS = 0.6101
- EELEC = -204.1909 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.119348 -1.298036 -1.702257
- | RE_POSITION Moving by 1.558939 -0.550012 -1.489555
- | RE_POSITION Moving by 0.541504 0.514305 -0.668304
- | RE_POSITION Moving by 1.457329 -0.073275 0.262289
- | RE_POSITION Moving by -2.309742 1.472121 -0.125899
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 262.24 PRESS = 0.0
- Etot = -190.1093 EKtot = 30.2252 EPtot = -220.3345
- BOND = 6.0941 ANGLE = 29.1293 DIHED = 32.2780
- 1-4 NB = 5.7699 1-4 EEL = -100.8078 VDWAALS = 0.6624
- EELEC = -193.4604 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.210356 2.674165 -1.725732
- | RE_POSITION Moving by 2.064706 -0.066176 -0.381218
- | RE_POSITION Moving by -0.942905 -1.429886 -1.099591
- | RE_POSITION Moving by 1.674355 -1.629847 0.738998
- | RE_POSITION Moving by -1.586376 -0.822967 1.551049
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 304.14 PRESS = 0.0
- Etot = -195.3540 EKtot = 35.0543 EPtot = -230.4084
- BOND = 6.9310 ANGLE = 20.3489 DIHED = 26.6186
- 1-4 NB = 9.1754 1-4 EEL = -95.8772 VDWAALS = -2.9313
- EELEC = -194.6737 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.083155 0.351682 3.229313
- | RE_POSITION Moving by 1.013108 0.467706 0.023010
- | RE_POSITION Moving by 1.632313 -2.750010 -0.107581
- | RE_POSITION Moving by 0.418897 -0.156546 0.309215
- | RE_POSITION Moving by -1.951185 1.065826 1.397312
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 346.67 PRESS = 0.0
- Etot = -181.9102 EKtot = 39.9564 EPtot = -221.8666
- BOND = 11.7795 ANGLE = 30.7261 DIHED = 27.9492
- 1-4 NB = 4.7095 1-4 EEL = -95.3830 VDWAALS = 0.9332
- EELEC = -202.5811 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.295719 -0.791718 1.027480
- | RE_POSITION Moving by 1.197738 -0.914326 -2.249016
- | RE_POSITION Moving by 0.214076 0.515839 0.231087
- | RE_POSITION Moving by -0.187648 2.281160 0.289488
- | RE_POSITION Moving by -0.692540 1.667903 0.263783
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 371.97 PRESS = 0.0
- Etot = -183.5854 EKtot = 42.8727 EPtot = -226.4581
- BOND = 5.5485 ANGLE = 20.9336 DIHED = 31.1800
- 1-4 NB = 8.6352 1-4 EEL = -92.1740 VDWAALS = 2.6432
- EELEC = -203.2247 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.151084 0.155334 -0.870876
- | RE_POSITION Moving by 0.119977 -1.864188 2.734569
- | RE_POSITION Moving by 3.043806 -2.075994 0.056819
- | RE_POSITION Moving by 1.832589 0.175146 0.359476
- | RE_POSITION Moving by -0.445221 0.173251 -0.017111
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 269.24 PRESS = 0.0
- Etot = -181.3319 EKtot = 31.0313 EPtot = -212.3632
- BOND = 10.2166 ANGLE = 33.9271 DIHED = 29.2551
- 1-4 NB = 8.5376 1-4 EEL = -97.5067 VDWAALS = -2.9012
- EELEC = -193.8918 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.786684 -1.190023 -0.277357
- | RE_POSITION Moving by 1.323155 0.000303 0.945961
- | RE_POSITION Moving by 3.060537 0.433945 -0.449756
- | RE_POSITION Moving by -0.215989 0.984955 0.169753
- | RE_POSITION Moving by -2.043912 2.598638 -0.107748
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 305.34 PRESS = 0.0
- Etot = -197.5388 EKtot = 35.1922 EPtot = -232.7310
- BOND = 10.1032 ANGLE = 20.7759 DIHED = 27.1828
- 1-4 NB = 7.7935 1-4 EEL = -101.1969 VDWAALS = -0.2049
- EELEC = -197.1846 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.073024 0.691528 0.154186
- | RE_POSITION Moving by -2.693226 -1.246472 0.785579
- | RE_POSITION Moving by -0.979994 -0.424900 1.863132
- | RE_POSITION Moving by 0.396461 -1.507208 -1.345661
- | RE_POSITION Moving by -0.769263 -1.457861 3.386558
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 281.74 PRESS = 0.0
- Etot = -194.5315 EKtot = 32.4731 EPtot = -227.0045
- BOND = 10.7139 ANGLE = 23.0805 DIHED = 34.2871
- 1-4 NB = 7.6968 1-4 EEL = -96.3044 VDWAALS = 0.1508
- EELEC = -206.6293 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.491618 1.312202 -2.927484
- | RE_POSITION Moving by 0.348166 2.043632 -2.763033
- | RE_POSITION Moving by 0.579366 1.035989 0.439852
- | RE_POSITION Moving by -3.544336 -2.233474 -1.690267
- | RE_POSITION Moving by 2.940747 -2.135409 0.791012
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 266.80 PRESS = 0.0
- Etot = -195.9504 EKtot = 30.7507 EPtot = -226.7011
- BOND = 7.2414 ANGLE = 30.2018 DIHED = 25.1332
- 1-4 NB = 7.0611 1-4 EEL = -95.2469 VDWAALS = 1.0448
- EELEC = -202.1364 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.719692 1.270765 -1.825941
- | RE_POSITION Moving by -0.000771 -1.884912 -1.121404
- | RE_POSITION Moving by -1.301744 -0.134199 -1.572722
- | RE_POSITION Moving by 0.320376 0.659739 -1.276459
- | RE_POSITION Moving by -0.132866 2.086782 -0.776597
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 328.99 PRESS = 0.0
- Etot = -195.2191 EKtot = 37.9185 EPtot = -233.1376
- BOND = 7.8982 ANGLE = 23.0568 DIHED = 26.4949
- 1-4 NB = 6.6514 1-4 EEL = -89.4621 VDWAALS = -3.0999
- EELEC = -204.6770 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.729448 0.420851 -1.387823
- | RE_POSITION Moving by -1.930707 1.196954 -1.089051
- | RE_POSITION Moving by 0.581080 0.253464 -0.355222
- | RE_POSITION Moving by -2.070161 0.039133 1.173328
- | RE_POSITION Moving by 1.994672 1.064394 -0.420804
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 329.75 PRESS = 0.0
- Etot = -191.5382 EKtot = 38.0055 EPtot = -229.5437
- BOND = 6.6355 ANGLE = 23.0514 DIHED = 29.4025
- 1-4 NB = 4.8750 1-4 EEL = -103.2190 VDWAALS = 3.4097
- EELEC = -193.6988 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.936715 1.062614 0.155469
- | RE_POSITION Moving by 1.172640 2.593967 1.812294
- | RE_POSITION Moving by 1.887054 2.023328 2.582954
- | RE_POSITION Moving by 2.170815 1.947960 0.640849
- | RE_POSITION Moving by -2.236128 -0.829944 -2.767561
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 393.63 PRESS = 0.0
- Etot = -181.1494 EKtot = 45.3681 EPtot = -226.5175
- BOND = 9.2792 ANGLE = 20.5115 DIHED = 19.7197
- 1-4 NB = 8.1905 1-4 EEL = -98.4950 VDWAALS = 1.1592
- EELEC = -186.8827 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.640678 -1.315694 -0.315152
- | RE_POSITION Moving by -1.503324 -1.197200 -1.179480
- | RE_POSITION Moving by 0.241484 1.233590 0.219596
- | RE_POSITION Moving by 2.047697 -0.465753 -2.076656
- | RE_POSITION Moving by -0.980662 -0.976796 -0.630613
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 324.31 PRESS = 0.0
- Etot = -173.2716 EKtot = 37.3796 EPtot = -210.6512
- BOND = 10.5817 ANGLE = 27.5411 DIHED = 33.9080
- 1-4 NB = 4.4144 1-4 EEL = -95.0270 VDWAALS = 4.7993
- EELEC = -196.8686 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.636565 0.183099 -0.808594
- | RE_POSITION Moving by 1.296789 0.520370 -0.675053
- | RE_POSITION Moving by 2.281073 1.276444 1.237495
- | RE_POSITION Moving by -2.210516 4.424580 0.249243
- | RE_POSITION Moving by -0.092921 1.886962 -1.575252
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 257.97 PRESS = 0.0
- Etot = -200.2646 EKtot = 29.7333 EPtot = -229.9980
- BOND = 10.1130 ANGLE = 24.5762 DIHED = 28.2049
- 1-4 NB = 7.6532 1-4 EEL = -98.0874 VDWAALS = -3.4475
- EELEC = -199.0104 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.826429 -1.183941 -1.540701
- | RE_POSITION Moving by 0.137348 1.553214 -0.933087
- | RE_POSITION Moving by -0.122180 0.651173 0.535263
- | RE_POSITION Moving by -1.939199 0.960471 -1.517221
- | RE_POSITION Moving by -1.673412 -1.997257 -2.364236
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 367.10 PRESS = 0.0
- Etot = -178.3747 EKtot = 42.3104 EPtot = -220.6851
- BOND = 9.4027 ANGLE = 34.7735 DIHED = 24.2486
- 1-4 NB = 9.9224 1-4 EEL = -97.4306 VDWAALS = -0.7918
- EELEC = -200.8099 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.069950 -1.445605 -1.944050
- | RE_POSITION Moving by -1.000765 -0.013668 0.527408
- | RE_POSITION Moving by 0.357678 -1.663508 -0.536758
- | RE_POSITION Moving by 0.931207 0.609419 1.970116
- | RE_POSITION Moving by 2.695480 1.709925 3.520351
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 288.37 PRESS = 0.0
- Etot = -201.5843 EKtot = 33.2364 EPtot = -234.8207
- BOND = 6.1783 ANGLE = 22.2546 DIHED = 30.9063
- 1-4 NB = 6.7814 1-4 EEL = -87.3249 VDWAALS = 1.7891
- EELEC = -215.4055 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.067393 2.497160 2.230024
- | RE_POSITION Moving by 0.135791 1.337356 0.995077
- | RE_POSITION Moving by -0.356816 0.260292 0.006835
- | RE_POSITION Moving by -2.075101 1.142098 -0.437128
- | RE_POSITION Moving by 3.187262 2.345069 0.531041
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 388.73 PRESS = 0.0
- Etot = -185.7966 EKtot = 44.8043 EPtot = -230.6010
- BOND = 11.6173 ANGLE = 17.3921 DIHED = 22.2213
- 1-4 NB = 5.4820 1-4 EEL = -94.6129 VDWAALS = 1.8496
- EELEC = -194.5505 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.853132 -0.120517 -1.323929
- | RE_POSITION Moving by 0.906856 0.712524 -0.480720
- | RE_POSITION Moving by -1.444179 -0.834892 0.634912
- | RE_POSITION Moving by -1.490287 -2.484075 -1.187000
- | RE_POSITION Moving by -1.690021 -1.136931 1.214000
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 301.75 PRESS = 0.0
- Etot = -185.2252 EKtot = 34.7786 EPtot = -220.0038
- BOND = 12.5642 ANGLE = 27.0454 DIHED = 32.6235
- 1-4 NB = 5.8377 1-4 EEL = -97.8620 VDWAALS = -4.7511
- EELEC = -195.4615 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.310622 -1.331650 -0.239737
- | RE_POSITION Moving by -2.279015 -0.893441 -2.795506
- | RE_POSITION Moving by -2.220950 -2.778410 -2.475174
- | RE_POSITION Moving by -0.081586 -0.596783 0.721917
- | RE_POSITION Moving by -0.678406 0.710527 1.359415
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 303.23 PRESS = 0.0
- Etot = -184.3765 EKtot = 34.9493 EPtot = -219.3258
- BOND = 6.3965 ANGLE = 33.1101 DIHED = 28.6358
- 1-4 NB = 7.3455 1-4 EEL = -90.4286 VDWAALS = 2.2922
- EELEC = -206.6773 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.516989 -1.055316 1.811471
- | RE_POSITION Moving by -0.590541 0.996171 0.541386
- | RE_POSITION Moving by -0.894966 2.190187 -1.352256
- | RE_POSITION Moving by 0.454183 0.952278 0.906539
- | RE_POSITION Moving by 1.103375 -1.466866 0.196367
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 338.13 PRESS = 0.0
- Etot = -192.0285 EKtot = 38.9720 EPtot = -231.0005
- BOND = 9.7777 ANGLE = 19.5398 DIHED = 33.5489
- 1-4 NB = 6.5631 1-4 EEL = -101.2426 VDWAALS = -2.3829
- EELEC = -196.8045 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.293050 -0.967343 0.434459
- | RE_POSITION Moving by -0.156809 0.009153 0.107961
- | RE_POSITION Moving by 0.196545 -2.551435 -1.559201
- | RE_POSITION Moving by 0.079081 -0.281242 1.835822
- | RE_POSITION Moving by 2.058838 -0.238055 0.254916
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 307.04 PRESS = 0.0
- Etot = -191.3575 EKtot = 35.3883 EPtot = -226.7457
- BOND = 9.8259 ANGLE = 30.0873 DIHED = 25.6708
- 1-4 NB = 6.8333 1-4 EEL = -107.3654 VDWAALS = -5.2705
- EELEC = -186.5271 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.796303 2.060385 -2.106521
- | RE_POSITION Moving by 0.470402 -1.741635 -0.714985
- | RE_POSITION Moving by 1.628451 1.674796 -2.131780
- | RE_POSITION Moving by 2.503485 0.496295 -3.427003
- | RE_POSITION Moving by -0.733686 1.748344 -0.611129
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 307.89 PRESS = 0.0
- Etot = -185.1470 EKtot = 35.4868 EPtot = -220.6338
- BOND = 12.0223 ANGLE = 26.6672 DIHED = 28.2069
- 1-4 NB = 5.1511 1-4 EEL = -91.0369 VDWAALS = -0.9575
- EELEC = -200.6868 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.265727 1.160395 0.032410
- | RE_POSITION Moving by 1.754364 2.314036 2.283826
- | RE_POSITION Moving by 0.604517 -0.300840 1.175582
- | RE_POSITION Moving by 1.952683 0.669051 -0.130978
- | RE_POSITION Moving by -0.173991 -0.567664 -1.055904
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 245.59 PRESS = 0.0
- Etot = -198.1317 EKtot = 28.3060 EPtot = -226.4377
- BOND = 9.5386 ANGLE = 24.8504 DIHED = 28.7226
- 1-4 NB = 5.0406 1-4 EEL = -95.8503 VDWAALS = -2.3372
- EELEC = -196.4023 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.728890 0.797546 1.653891
- | RE_POSITION Moving by -1.895573 -0.548477 1.167855
- | RE_POSITION Moving by 2.510218 -2.021305 0.130048
- | RE_POSITION Moving by 0.839325 -2.668540 -0.269686
- | RE_POSITION Moving by -0.281604 0.782334 -1.267990
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 224.73 PRESS = 0.0
- Etot = -200.6645 EKtot = 25.9021 EPtot = -226.5666
- BOND = 17.1411 ANGLE = 21.5427 DIHED = 30.1127
- 1-4 NB = 5.3545 1-4 EEL = -102.4880 VDWAALS = 2.0977
- EELEC = -200.3274 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.364640 -1.266841 0.299562
- | RE_POSITION Moving by -1.147030 -0.254089 -1.639936
- | RE_POSITION Moving by -0.677334 -1.474032 -1.534637
- | RE_POSITION Moving by -2.149506 0.608879 -0.473431
- | RE_POSITION Moving by 1.898809 -1.081040 2.501094
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 326.76 PRESS = 0.0
- Etot = -194.1918 EKtot = 37.6611 EPtot = -231.8529
- BOND = 10.3285 ANGLE = 19.0836 DIHED = 32.4120
- 1-4 NB = 5.6832 1-4 EEL = -101.0003 VDWAALS = -2.9147
- EELEC = -195.4452 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.370170 -1.101952 0.479987
- | RE_POSITION Moving by 1.388833 -0.898224 0.597564
- | RE_POSITION Moving by -0.728846 -1.952781 2.032092
- | RE_POSITION Moving by -2.922859 0.080925 -0.217327
- | RE_POSITION Moving by -3.311230 0.489165 2.031222
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 292.71 PRESS = 0.0
- Etot = -196.1401 EKtot = 33.7370 EPtot = -229.8772
- BOND = 8.2733 ANGLE = 22.7779 DIHED = 25.3492
- 1-4 NB = 8.8216 1-4 EEL = -92.8425 VDWAALS = -2.3667
- EELEC = -199.8898 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.011173 1.707564 0.265132
- | RE_POSITION Moving by 0.960424 2.647101 -3.191945
- | RE_POSITION Moving by 0.184527 0.904365 1.512418
- | RE_POSITION Moving by 0.613289 1.122877 -1.215623
- | RE_POSITION Moving by 0.801304 1.538150 -3.847008
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 276.73 PRESS = 0.0
- Etot = -194.2211 EKtot = 31.8952 EPtot = -226.1163
- BOND = 10.6536 ANGLE = 24.7076 DIHED = 30.8009
- 1-4 NB = 6.4614 1-4 EEL = -94.2799 VDWAALS = 2.5086
- EELEC = -206.9684 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.767306 1.342384 -2.361035
- | RE_POSITION Moving by 0.156186 0.289441 -2.152828
- | RE_POSITION Moving by 1.061514 1.330381 1.298337
- | RE_POSITION Moving by 0.151192 1.215720 -0.464861
- | RE_POSITION Moving by -0.538260 1.737568 0.135287
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 346.16 PRESS = 0.0
- Etot = -193.3005 EKtot = 39.8971 EPtot = -233.1976
- BOND = 6.8917 ANGLE = 22.3147 DIHED = 26.5113
- 1-4 NB = 6.2684 1-4 EEL = -98.8188 VDWAALS = -2.6835
- EELEC = -193.6814 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.286946 2.424824 -1.199075
- | RE_POSITION Moving by 0.051443 0.494741 0.437317
- | RE_POSITION Moving by 0.698466 -1.453509 1.804893
- | RE_POSITION Moving by -1.444315 0.057472 1.380742
- | RE_POSITION Moving by -0.768804 1.381230 -3.287830
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 332.21 PRESS = 0.0
- Etot = -184.1363 EKtot = 38.2892 EPtot = -222.4255
- BOND = 15.4819 ANGLE = 29.3315 DIHED = 23.5300
- 1-4 NB = 6.3340 1-4 EEL = -100.7531 VDWAALS = -3.3050
- EELEC = -193.0447 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.201859 0.643053 0.176254
- | RE_POSITION Moving by 0.768041 -0.499885 1.671149
- | RE_POSITION Moving by 2.363988 1.989935 -3.513327
- | RE_POSITION Moving by 2.237724 0.336778 -4.320268
- | RE_POSITION Moving by 0.622423 -1.237822 -1.804748
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 282.68 PRESS = 0.0
- Etot = -195.5160 EKtot = 32.5806 EPtot = -228.0965
- BOND = 9.5095 ANGLE = 17.8788 DIHED = 27.6215
- 1-4 NB = 6.7599 1-4 EEL = -90.7602 VDWAALS = -0.4330
- EELEC = -198.6731 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.549820 -1.297738 -0.514191
- | RE_POSITION Moving by -0.294569 1.593440 -0.142770
- | RE_POSITION Moving by 0.470541 -1.781267 0.584773
- | RE_POSITION Moving by -1.442476 -0.243628 -2.769894
- | RE_POSITION Moving by -0.102074 -1.781958 0.361799
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 359.43 PRESS = 0.0
- Etot = -185.2996 EKtot = 41.4271 EPtot = -226.7268
- BOND = 13.0828 ANGLE = 20.7041 DIHED = 21.9573
- 1-4 NB = 9.9318 1-4 EEL = -101.9251 VDWAALS = 7.1768
- EELEC = -197.6544 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.655197 -1.789315 -1.328317
- | RE_POSITION Moving by 0.819806 0.036068 -2.468971
- | RE_POSITION Moving by -0.551246 -0.294948 -0.460849
- | RE_POSITION Moving by 1.503151 2.914687 0.037842
- | RE_POSITION Moving by -1.101777 -0.973754 1.203955
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 300.53 PRESS = 0.0
- Etot = -178.6863 EKtot = 34.6382 EPtot = -213.3245
- BOND = 9.8050 ANGLE = 34.8290 DIHED = 23.8306
- 1-4 NB = 6.5298 1-4 EEL = -94.4435 VDWAALS = 2.9906
- EELEC = -196.8660 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.167147 -0.330075 -1.290799
- | RE_POSITION Moving by -0.181774 -1.589926 0.633236
- | RE_POSITION Moving by -0.519394 -0.500112 1.744472
- | RE_POSITION Moving by 1.938957 -1.399551 5.468826
- | RE_POSITION Moving by 0.579113 -1.052099 2.296558
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 252.13 PRESS = 0.0
- Etot = -197.7448 EKtot = 29.0603 EPtot = -226.8051
- BOND = 14.2228 ANGLE = 21.1124 DIHED = 23.3646
- 1-4 NB = 7.8817 1-4 EEL = -97.5958 VDWAALS = -2.3473
- EELEC = -193.4436 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.920844 -0.040941 0.231030
- | RE_POSITION Moving by 0.400402 0.763689 1.359494
- | RE_POSITION Moving by -0.530859 1.137442 2.398480
- | RE_POSITION Moving by 0.054885 0.763186 1.806209
- | RE_POSITION Moving by 0.712528 -1.241740 1.770770
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 354.07 PRESS = 0.0
- Etot = -183.7732 EKtot = 40.8089 EPtot = -224.5821
- BOND = 7.0558 ANGLE = 28.1623 DIHED = 28.9423
- 1-4 NB = 7.2592 1-4 EEL = -89.2133 VDWAALS = -1.5377
- EELEC = -205.2507 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.458626 -2.569052 0.796933
- | RE_POSITION Moving by 1.189729 -3.604818 0.530963
- | RE_POSITION Moving by -0.561050 1.278432 1.527906
- | RE_POSITION Moving by -0.106605 0.634110 2.912202
- | RE_POSITION Moving by 0.712998 0.043900 -0.066589
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 225.42 PRESS = 0.0
- Etot = -205.6345 EKtot = 25.9811 EPtot = -231.6155
- BOND = 7.0565 ANGLE = 18.1624 DIHED = 33.6041
- 1-4 NB = 6.7575 1-4 EEL = -95.4943 VDWAALS = -1.6833
- EELEC = -200.0184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.679132 0.721233 1.209766
- | RE_POSITION Moving by -2.470621 -4.195184 1.173124
- | RE_POSITION Moving by -1.917866 -1.715605 2.168405
- | RE_POSITION Moving by -0.624914 -1.651606 0.548604
- | RE_POSITION Moving by -0.434711 -2.121551 -1.686885
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 277.62 PRESS = 0.0
- Etot = -192.2938 EKtot = 31.9981 EPtot = -224.2919
- BOND = 6.5433 ANGLE = 25.5500 DIHED = 30.9168
- 1-4 NB = 8.6047 1-4 EEL = -92.8052 VDWAALS = -2.8682
- EELEC = -200.2334 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.489973 -0.521578 -0.349167
- | RE_POSITION Moving by -1.495142 -1.259737 -0.421367
- | RE_POSITION Moving by -0.797977 0.197736 -0.595392
- | RE_POSITION Moving by 0.088278 -1.556705 -1.988559
- | RE_POSITION Moving by 1.696583 -3.597511 -0.631293
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 286.49 PRESS = 0.0
- Etot = -197.2988 EKtot = 33.0201 EPtot = -230.3189
- BOND = 9.8652 ANGLE = 15.9594 DIHED = 30.6021
- 1-4 NB = 6.8239 1-4 EEL = -94.9048 VDWAALS = 0.5016
- EELEC = -199.1664 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.072106 -0.954049 -0.232440
- | RE_POSITION Moving by -0.357046 -0.945597 -0.507789
- | RE_POSITION Moving by -4.065697 0.845371 -1.574269
- | RE_POSITION Moving by -1.357578 -0.259303 0.214466
- | RE_POSITION Moving by -0.784278 -3.304103 -1.394930
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 269.12 PRESS = 0.0
- Etot = -196.7205 EKtot = 31.0185 EPtot = -227.7390
- BOND = 8.2939 ANGLE = 29.8518 DIHED = 24.0980
- 1-4 NB = 7.8573 1-4 EEL = -97.3279 VDWAALS = 1.3687
- EELEC = -201.8808 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.775584 0.509373 0.094809
- | RE_POSITION Moving by 1.437633 -0.002874 0.804954
- | RE_POSITION Moving by 1.105179 -0.086124 -1.337640
- | RE_POSITION Moving by -0.240202 1.140722 -0.391537
- | RE_POSITION Moving by -1.772294 -0.346765 0.353330
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 291.28 PRESS = 0.0
- Etot = -199.9757 EKtot = 33.5726 EPtot = -233.5483
- BOND = 9.6253 ANGLE = 25.2604 DIHED = 27.0199
- 1-4 NB = 8.1372 1-4 EEL = -95.7339 VDWAALS = -0.0830
- EELEC = -207.7742 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.285607 -3.515897 4.141857
- | RE_POSITION Moving by -0.186518 -1.638124 0.995071
- | RE_POSITION Moving by -1.287230 -0.207718 -1.258828
- | RE_POSITION Moving by 0.466528 1.246479 0.413572
- | RE_POSITION Moving by -0.913017 0.878805 -0.722726
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 264.68 PRESS = 0.0
- Etot = -198.3432 EKtot = 30.5063 EPtot = -228.8496
- BOND = 16.4838 ANGLE = 16.7108 DIHED = 31.7375
- 1-4 NB = 6.4392 1-4 EEL = -106.1029 VDWAALS = 4.1066
- EELEC = -198.2246 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.815647 -0.831891 -0.920493
- | RE_POSITION Moving by 2.874469 -0.048053 -0.175260
- | RE_POSITION Moving by -0.105608 -0.312633 0.522194
- | RE_POSITION Moving by -0.627558 3.464139 0.385894
- | RE_POSITION Moving by 0.077067 2.564185 -1.274449
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 309.02 PRESS = 0.0
- Etot = -184.1549 EKtot = 35.6167 EPtot = -219.7716
- BOND = 11.5500 ANGLE = 34.7571 DIHED = 30.5825
- 1-4 NB = 6.8221 1-4 EEL = -96.9379 VDWAALS = 1.2930
- EELEC = -207.8384 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.437428 2.638202 -0.176833
- | RE_POSITION Moving by -0.274248 0.461326 -0.752791
- | RE_POSITION Moving by 0.094645 1.118075 -1.139572
- | RE_POSITION Moving by 0.822802 1.206475 -1.631118
- | RE_POSITION Moving by -1.078941 -1.155539 -0.550189
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 391.34 PRESS = 0.0
- Etot = -179.9232 EKtot = 45.1043 EPtot = -225.0275
- BOND = 10.5627 ANGLE = 25.6362 DIHED = 33.3774
- 1-4 NB = 5.4142 1-4 EEL = -94.1773 VDWAALS = 3.5237
- EELEC = -209.3644 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.405635 0.258765 -0.205517
- | RE_POSITION Moving by 0.513689 -3.098351 0.259276
- | RE_POSITION Moving by -0.024621 -0.877020 2.150085
- | RE_POSITION Moving by 1.006127 -0.915127 -0.729727
- | RE_POSITION Moving by -0.683566 -0.012113 1.889983
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 275.52 PRESS = 0.0
- Etot = -194.8888 EKtot = 31.7558 EPtot = -226.6446
- BOND = 8.9004 ANGLE = 30.8675 DIHED = 24.3998
- 1-4 NB = 6.7021 1-4 EEL = -95.6540 VDWAALS = -0.5897
- EELEC = -201.2706 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.600627 0.952237 -1.175545
- | RE_POSITION Moving by -1.931878 1.290343 0.527875
- | RE_POSITION Moving by 1.432020 0.259571 -0.365109
- | RE_POSITION Moving by 1.373517 1.407627 -1.189854
- | RE_POSITION Moving by 0.944015 1.122470 -0.972958
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 335.44 PRESS = 0.0
- Etot = -189.4424 EKtot = 38.6615 EPtot = -228.1039
- BOND = 8.3031 ANGLE = 23.8345 DIHED = 27.7897
- 1-4 NB = 6.8377 1-4 EEL = -104.4616 VDWAALS = -0.7862
- EELEC = -189.6211 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.692250 0.679140 -0.553433
- | RE_POSITION Moving by 1.831251 1.900769 -0.571017
- | RE_POSITION Moving by 1.073727 -0.560120 -0.550312
- | RE_POSITION Moving by 0.022072 1.160318 1.796465
- | RE_POSITION Moving by -0.282759 -2.453749 0.971958
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 334.53 PRESS = 0.0
- Etot = -188.3871 EKtot = 38.5571 EPtot = -226.9442
- BOND = 8.9221 ANGLE = 29.8459 DIHED = 29.1997
- 1-4 NB = 6.1736 1-4 EEL = -104.5743 VDWAALS = -3.7492
- EELEC = -192.7620 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.499874 2.128969 -0.103343
- | RE_POSITION Moving by -0.263365 -1.612916 -0.880409
- | RE_POSITION Moving by -1.567832 -3.518199 2.501522
- | RE_POSITION Moving by -0.765230 -1.892814 -0.240640
- | RE_POSITION Moving by 1.687456 -1.210742 -0.675179
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 284.93 PRESS = 0.0
- Etot = -198.9464 EKtot = 32.8398 EPtot = -231.7863
- BOND = 11.5321 ANGLE = 24.0351 DIHED = 28.8536
- 1-4 NB = 5.5446 1-4 EEL = -98.7497 VDWAALS = -1.6115
- EELEC = -201.3905 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.599665 2.483377 1.151386
- | RE_POSITION Moving by -1.984809 0.947635 1.199437
- | RE_POSITION Moving by -2.044653 0.249176 -0.740638
- | RE_POSITION Moving by -2.364197 -1.132744 -3.025130
- | RE_POSITION Moving by 0.302576 -0.406927 0.357597
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 321.94 PRESS = 0.0
- Etot = -185.1090 EKtot = 37.1062 EPtot = -222.2152
- BOND = 10.3962 ANGLE = 26.9207 DIHED = 26.8399
- 1-4 NB = 10.6067 1-4 EEL = -95.1526 VDWAALS = 1.7229
- EELEC = -203.5490 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.287454 -1.697151 1.196569
- | RE_POSITION Moving by 2.083649 0.294034 0.122415
- | RE_POSITION Moving by -1.282419 0.398283 2.913884
- | RE_POSITION Moving by -4.221279 2.856094 1.581132
- | RE_POSITION Moving by -2.755739 -0.148171 0.181343
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 363.26 PRESS = 0.0
- Etot = -177.4193 EKtot = 41.8682 EPtot = -219.2875
- BOND = 12.5729 ANGLE = 26.7373 DIHED = 27.7422
- 1-4 NB = 7.6558 1-4 EEL = -101.7437 VDWAALS = 1.5040
- EELEC = -193.7559 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.435840 0.347493 0.068808
- | RE_POSITION Moving by 0.239230 0.054854 1.949876
- | RE_POSITION Moving by 0.271800 -0.156545 1.102801
- | RE_POSITION Moving by -0.312189 -0.986852 2.247921
- | RE_POSITION Moving by 0.997534 -1.454879 0.757664
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 352.55 PRESS = 0.0
- Etot = -177.6806 EKtot = 40.6341 EPtot = -218.3146
- BOND = 11.2338 ANGLE = 27.3972 DIHED = 27.4166
- 1-4 NB = 6.4321 1-4 EEL = -93.9765 VDWAALS = 4.0229
- EELEC = -200.8407 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.268202 1.231695 -2.476687
- | RE_POSITION Moving by 0.768063 2.417368 -0.256354
- | RE_POSITION Moving by -0.599294 0.174331 1.282871
- | RE_POSITION Moving by -0.145925 -0.078418 1.539418
- | RE_POSITION Moving by 1.913380 -0.024245 1.429950
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 355.89 PRESS = 0.0
- Etot = -190.4285 EKtot = 41.0189 EPtot = -231.4475
- BOND = 5.8742 ANGLE = 24.1707 DIHED = 28.5626
- 1-4 NB = 6.4642 1-4 EEL = -89.0093 VDWAALS = -1.7460
- EELEC = -205.7637 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.527069 3.071106 -1.009410
- | RE_POSITION Moving by -0.265492 -0.874714 -0.950489
- | RE_POSITION Moving by 2.739459 1.283447 3.391721
- | RE_POSITION Moving by 2.112495 1.672990 1.091083
- | RE_POSITION Moving by 1.343523 -1.265328 2.148650
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 299.09 PRESS = 0.0
- Etot = -194.6987 EKtot = 34.4723 EPtot = -229.1710
- BOND = 7.8487 ANGLE = 23.9701 DIHED = 29.6116
- 1-4 NB = 4.9395 1-4 EEL = -97.1206 VDWAALS = -0.1957
- EELEC = -198.2246 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.083204 2.017266 2.184725
- | RE_POSITION Moving by 0.043831 0.821789 -1.834389
- | RE_POSITION Moving by 1.510114 1.187880 -0.131114
- | RE_POSITION Moving by 2.203686 -0.172476 -1.548214
- | RE_POSITION Moving by 1.540634 1.277408 -0.283094
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 214.27 PRESS = 0.0
- Etot = -201.0317 EKtot = 24.6967 EPtot = -225.7284
- BOND = 9.0849 ANGLE = 26.3883 DIHED = 29.7075
- 1-4 NB = 6.7359 1-4 EEL = -98.4487 VDWAALS = -0.9891
- EELEC = -198.2072 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.594455 0.673517 -1.459215
- | RE_POSITION Moving by 1.070117 -0.812537 2.396591
- | RE_POSITION Moving by 3.598173 -1.316330 2.212783
- | RE_POSITION Moving by 0.732838 0.575394 -1.404487
- | RE_POSITION Moving by 0.019350 1.314142 -0.879797
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 329.75 PRESS = 0.0
- Etot = -192.4318 EKtot = 38.0056 EPtot = -230.4375
- BOND = 6.8872 ANGLE = 22.3301 DIHED = 28.4518
- 1-4 NB = 6.8303 1-4 EEL = -98.7134 VDWAALS = 0.0053
- EELEC = -196.2287 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.925222 2.152035 -0.596632
- | RE_POSITION Moving by -0.342097 -0.687545 -1.267866
- | RE_POSITION Moving by 1.360291 -1.162178 -1.403719
- | RE_POSITION Moving by 0.364561 -0.563921 2.236398
- | RE_POSITION Moving by 0.318333 1.164322 0.832168
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 276.11 PRESS = 0.0
- Etot = -189.2808 EKtot = 31.8234 EPtot = -221.1043
- BOND = 7.9242 ANGLE = 28.1954 DIHED = 32.8547
- 1-4 NB = 8.2129 1-4 EEL = -92.2965 VDWAALS = -3.1418
- EELEC = -202.8532 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.556937 2.120742 3.339278
- | RE_POSITION Moving by -0.033362 1.469581 1.764926
- | RE_POSITION Moving by -3.327210 -1.201656 1.322646
- | RE_POSITION Moving by -1.378308 -3.342135 2.155916
- | RE_POSITION Moving by 0.733591 -2.670394 2.165368
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 257.07 PRESS = 0.0
- Etot = -201.9432 EKtot = 29.6286 EPtot = -231.5719
- BOND = 12.3816 ANGLE = 19.7023 DIHED = 25.9104
- 1-4 NB = 6.3327 1-4 EEL = -99.4558 VDWAALS = 1.6560
- EELEC = -198.0990 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.929808 -0.421654 -0.546117
- | RE_POSITION Moving by 0.080094 0.707868 -2.315901
- | RE_POSITION Moving by -0.348373 0.857552 -2.450326
- | RE_POSITION Moving by -0.400068 0.240512 -1.659738
- | RE_POSITION Moving by 2.229511 0.170244 -2.210975
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 233.85 PRESS = 0.0
- Etot = -199.8257 EKtot = 26.9525 EPtot = -226.7782
- BOND = 8.3295 ANGLE = 26.8209 DIHED = 27.5107
- 1-4 NB = 7.1828 1-4 EEL = -99.1095 VDWAALS = 1.2859
- EELEC = -198.7986 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.300591 1.661984 -0.492448
- | RE_POSITION Moving by -1.061099 -1.718470 -0.983607
- | RE_POSITION Moving by -0.716818 2.024607 -0.375249
- | RE_POSITION Moving by 0.632897 -0.788570 0.996035
- | RE_POSITION Moving by -0.074948 0.529632 1.128121
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 293.44 PRESS = 0.0
- Etot = -190.5428 EKtot = 33.8211 EPtot = -224.3638
- BOND = 9.8126 ANGLE = 20.3568 DIHED = 30.3076
- 1-4 NB = 8.2433 1-4 EEL = -99.3560 VDWAALS = -3.1057
- EELEC = -190.6223 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.964289 -0.027787 -0.247040
- | RE_POSITION Moving by -1.347680 -1.852374 0.330999
- | RE_POSITION Moving by 1.340167 0.830262 1.894047
- | RE_POSITION Moving by 0.453235 1.042220 -0.233328
- | RE_POSITION Moving by -2.623928 0.147268 0.841537
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 348.94 PRESS = 0.0
- Etot = -185.8729 EKtot = 40.2183 EPtot = -226.0912
- BOND = 11.6290 ANGLE = 19.6105 DIHED = 32.1788
- 1-4 NB = 5.2694 1-4 EEL = -104.4666 VDWAALS = 1.4291
- EELEC = -191.7414 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.116775 0.727879 0.137903
- | RE_POSITION Moving by -2.165864 0.404653 -0.246413
- | RE_POSITION Moving by -0.656683 1.097551 0.658608
- | RE_POSITION Moving by -0.143703 0.070043 0.373115
- | RE_POSITION Moving by -1.145652 -0.429604 -0.808523
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 285.24 PRESS = 0.0
- Etot = -188.3873 EKtot = 32.8755 EPtot = -221.2627
- BOND = 10.3692 ANGLE = 31.6518 DIHED = 30.9379
- 1-4 NB = 6.0784 1-4 EEL = -100.7529 VDWAALS = 4.0849
- EELEC = -203.6319 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.375839 -0.657103 0.384660
- | RE_POSITION Moving by -1.287076 -0.750102 0.566789
- | RE_POSITION Moving by -0.321263 0.759121 1.087786
- | RE_POSITION Moving by 1.181405 2.295785 0.391946
- | RE_POSITION Moving by -0.506295 -1.644683 2.228851
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 246.37 PRESS = 0.0
- Etot = -196.1429 EKtot = 28.3962 EPtot = -224.5391
- BOND = 10.6752 ANGLE = 28.4176 DIHED = 28.3605
- 1-4 NB = 6.0602 1-4 EEL = -92.0865 VDWAALS = -1.3724
- EELEC = -204.5937 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.537085 -0.356996 0.962745
- | RE_POSITION Moving by 1.953023 -0.714647 -0.335555
- | RE_POSITION Moving by 1.039728 -1.530218 0.464879
- | RE_POSITION Moving by -2.696303 -1.149757 -0.559027
- | RE_POSITION Moving by -1.777635 0.002886 -1.198048
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 371.58 PRESS = 0.0
- Etot = -176.4880 EKtot = 42.8276 EPtot = -219.3156
- BOND = 10.9302 ANGLE = 28.0823 DIHED = 31.6338
- 1-4 NB = 7.6997 1-4 EEL = -86.1414 VDWAALS = -2.8603
- EELEC = -208.6599 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.388057 0.845514 0.983516
- | RE_POSITION Moving by 2.319606 0.460256 -0.340107
- | RE_POSITION Moving by 0.789478 -1.230163 -1.832115
- | RE_POSITION Moving by 0.917281 -1.787366 -1.047331
- | RE_POSITION Moving by 1.523794 -2.116423 -2.349922
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 237.81 PRESS = 0.0
- Etot = -201.0834 EKtot = 27.4097 EPtot = -228.4931
- BOND = 8.9060 ANGLE = 23.6562 DIHED = 33.2912
- 1-4 NB = 6.1927 1-4 EEL = -102.9165 VDWAALS = 2.4673
- EELEC = -200.0899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.874831 2.972408 -0.614068
- | RE_POSITION Moving by 1.123407 -0.492724 0.232762
- | RE_POSITION Moving by 1.305194 0.955426 -1.002962
- | RE_POSITION Moving by -2.570741 2.279424 -1.210738
- | RE_POSITION Moving by -0.784768 1.004411 -2.838563
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 291.39 PRESS = 0.0
- Etot = -193.3247 EKtot = 33.5850 EPtot = -226.9097
- BOND = 11.6893 ANGLE = 26.2701 DIHED = 26.1380
- 1-4 NB = 5.4038 1-4 EEL = -108.1273 VDWAALS = -3.0096
- EELEC = -185.2740 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.712561 0.739930 -4.504359
- | RE_POSITION Moving by -0.466137 0.584491 1.449426
- | RE_POSITION Moving by -1.280364 -0.991293 2.872153
- | RE_POSITION Moving by -0.389052 0.295666 -0.044230
- | RE_POSITION Moving by 3.225727 3.826661 2.274488
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 331.33 PRESS = 0.0
- Etot = -193.1827 EKtot = 38.1882 EPtot = -231.3709
- BOND = 8.3855 ANGLE = 23.0139 DIHED = 30.2547
- 1-4 NB = 5.9576 1-4 EEL = -99.2242 VDWAALS = 0.8802
- EELEC = -200.6387 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.856944 -1.307446 0.640675
- | RE_POSITION Moving by 0.785047 -1.811526 0.644084
- | RE_POSITION Moving by -0.875612 -0.767936 0.989918
- | RE_POSITION Moving by 0.147978 -1.445544 4.664030
- | RE_POSITION Moving by 0.488128 -1.136226 -0.535160
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 252.64 PRESS = 0.0
- Etot = -198.0749 EKtot = 29.1191 EPtot = -227.1940
- BOND = 12.2956 ANGLE = 22.8727 DIHED = 27.9859
- 1-4 NB = 5.5464 1-4 EEL = -98.4446 VDWAALS = -2.3794
- EELEC = -195.0706 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.929570 -1.418305 1.872386
- | RE_POSITION Moving by -3.015046 2.876058 3.197650
- | RE_POSITION Moving by -2.799289 1.737350 1.714144
- | RE_POSITION Moving by -0.046195 2.712009 -0.510626
- | RE_POSITION Moving by -0.050113 0.493567 0.127187
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 261.66 PRESS = 0.0
- Etot = -192.7153 EKtot = 30.1584 EPtot = -222.8737
- BOND = 10.5714 ANGLE = 24.4481 DIHED = 27.4006
- 1-4 NB = 6.4383 1-4 EEL = -96.8142 VDWAALS = -2.9508
- EELEC = -191.9672 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.821671 -0.038803 -1.397148
- | RE_POSITION Moving by -0.002894 1.331538 -1.434495
- | RE_POSITION Moving by 1.412730 -1.571430 0.767046
- | RE_POSITION Moving by -0.810426 -1.378186 2.089719
- | RE_POSITION Moving by -2.566679 -1.819435 -1.197750
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 270.35 PRESS = 0.0
- Etot = -192.2744 EKtot = 31.1595 EPtot = -223.4339
- BOND = 8.3020 ANGLE = 32.0679 DIHED = 21.9279
- 1-4 NB = 8.7020 1-4 EEL = -104.7482 VDWAALS = 0.2925
- EELEC = -189.9780 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.446844 -0.298493 -1.594273
- | RE_POSITION Moving by 1.048522 0.774204 1.788408
- | RE_POSITION Moving by 1.797250 0.328755 -0.186067
- | RE_POSITION Moving by -2.291947 2.758120 -0.500679
- | RE_POSITION Moving by -0.459724 0.567958 -2.031562
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 343.10 PRESS = 0.0
- Etot = -188.9844 EKtot = 39.5446 EPtot = -228.5291
- BOND = 4.1756 ANGLE = 22.7740 DIHED = 27.5851
- 1-4 NB = 8.4326 1-4 EEL = -91.1169 VDWAALS = 1.8996
- EELEC = -202.2792 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.566564 -3.672924 1.718041
- | RE_POSITION Moving by -1.090492 -1.955745 -1.152584
- | RE_POSITION Moving by -0.975756 0.012976 0.118888
- | RE_POSITION Moving by -1.080099 0.650206 4.318147
- | RE_POSITION Moving by 1.240833 1.232622 1.469215
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 259.44 PRESS = 0.0
- Etot = -203.0623 EKtot = 29.9020 EPtot = -232.9643
- BOND = 5.3755 ANGLE = 28.9681 DIHED = 23.4655
- 1-4 NB = 4.6377 1-4 EEL = -96.1914 VDWAALS = -1.6958
- EELEC = -197.5239 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.487402 -0.152765 -1.072139
- | RE_POSITION Moving by -0.644754 0.062558 0.506170
- | RE_POSITION Moving by 0.730339 -1.195557 0.132650
- | RE_POSITION Moving by -0.684139 -0.860085 0.249135
- | RE_POSITION Moving by 0.433667 0.319590 -0.779419
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 304.03 PRESS = 0.0
- Etot = -188.7281 EKtot = 35.0413 EPtot = -223.7694
- BOND = 10.6440 ANGLE = 29.7762 DIHED = 30.5806
- 1-4 NB = 6.4926 1-4 EEL = -97.4929 VDWAALS = -5.5094
- EELEC = -198.2605 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.024170 -0.251024 -0.218948
- | RE_POSITION Moving by 0.832620 -1.141031 0.979406
- | RE_POSITION Moving by 1.321062 0.371427 1.824993
- | RE_POSITION Moving by -0.009784 -0.925733 -2.517734
- | RE_POSITION Moving by -1.620381 0.421499 -1.537403
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 314.80 PRESS = 0.0
- Etot = -191.8194 EKtot = 36.2835 EPtot = -228.1029
- BOND = 6.7333 ANGLE = 23.1024 DIHED = 28.8247
- 1-4 NB = 6.2445 1-4 EEL = -96.1427 VDWAALS = 0.6673
- EELEC = -197.5324 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.561008 -0.740433 -1.167609
- | RE_POSITION Moving by 0.490960 -0.483678 -0.891484
- | RE_POSITION Moving by -0.260297 -2.431568 -0.880578
- | RE_POSITION Moving by -1.537202 -3.052307 1.264100
- | RE_POSITION Moving by -1.016721 0.286069 1.297593
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 311.04 PRESS = 0.0
- Etot = -181.9613 EKtot = 35.8498 EPtot = -217.8111
- BOND = 12.1444 ANGLE = 30.4213 DIHED = 32.4680
- 1-4 NB = 5.1361 1-4 EEL = -96.6371 VDWAALS = -0.2498
- EELEC = -201.0939 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.713857 1.053287 1.639873
- | RE_POSITION Moving by -1.806944 1.231232 -0.178796
- | RE_POSITION Moving by -0.188377 1.142822 -0.406367
- | RE_POSITION Moving by 2.112171 3.461115 -0.276260
- | RE_POSITION Moving by -1.389586 1.712200 0.322899
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 309.29 PRESS = 0.0
- Etot = -186.9327 EKtot = 35.6474 EPtot = -222.5801
- BOND = 5.5086 ANGLE = 28.4574 DIHED = 27.4644
- 1-4 NB = 7.5029 1-4 EEL = -93.9454 VDWAALS = 3.8001
- EELEC = -201.3682 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.733266 -0.883004 2.455381
- | RE_POSITION Moving by -1.315475 -1.512745 1.154530
- | RE_POSITION Moving by -0.730279 -0.746025 2.301632
- | RE_POSITION Moving by -0.959380 0.822195 -0.064904
- | RE_POSITION Moving by -1.438800 0.028907 0.835817
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 318.80 PRESS = 0.0
- Etot = -186.5156 EKtot = 36.7441 EPtot = -223.2597
- BOND = 5.6680 ANGLE = 25.7493 DIHED = 26.3744
- 1-4 NB = 7.6971 1-4 EEL = -90.0194 VDWAALS = 0.1385
- EELEC = -198.8677 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.637646 2.621135 0.900103
- | RE_POSITION Moving by 2.129252 1.566027 -1.526315
- | RE_POSITION Moving by 0.370120 0.971296 -1.771180
- | RE_POSITION Moving by -0.552686 -1.435931 0.377568
- | RE_POSITION Moving by -3.136512 -0.430823 1.005479
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 258.03 PRESS = 0.0
- Etot = -194.7644 EKtot = 29.7400 EPtot = -224.5044
- BOND = 5.2739 ANGLE = 24.0606 DIHED = 28.9611
- 1-4 NB = 6.8220 1-4 EEL = -94.4862 VDWAALS = 2.1597
- EELEC = -197.2955 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) = 303.80 PRESS = 0.0
- Etot = -188.9223 EKtot = 35.0152 EPtot = -223.9375
- BOND = 9.6540 ANGLE = 25.7872 DIHED = 28.5300
- 1-4 NB = 7.5156 1-4 EEL = -97.3781 VDWAALS = 0.0085
- EELEC = -198.0549 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) = 40.18 PRESS = 0.0
- Etot = 7.0555 EKtot = 4.6306 EPtot = 5.3879
- BOND = 2.8164 ANGLE = 4.1391 DIHED = 3.2863
- 1-4 NB = 1.6015 1-4 EEL = 5.3573 VDWAALS = 2.7617
- EELEC = 6.8970 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.93% of List )
- | Other 0.08 (99.07% of List )
- | List time 0.08 ( 0.11% of Nonbo)
- | Short_ene time 69.82 (98.78% of Direc)
- | Other 0.86 ( 1.22% of Direc)
- | Direct Ewald time 70.68 (94.65% of Ewald)
- | Force Adjust 0.11 ( 0.15% of Ewald)
- | Virial junk 0.12 ( 0.17% of Ewald)
- | Start synchronizatio 0.08 ( 0.10% of Ewald)
- | Other 3.68 ( 4.93% of Ewald)
- | Ewald time 74.68 (99.48% of Nonbo)
- | IPS excludes 0.05 ( 0.07% of Nonbo)
- | Other 0.26 ( 0.34% of Nonbo)
- | Nonbond force 75.07 (65.85% of Force)
- | Bond/Angle/Dihedral 38.43 (33.71% of Force)
- | Other 0.49 ( 0.43% of Force)
- | Force time 113.99 (80.94% of Runmd)
- | Shake time 2.05 ( 1.45% of Runmd)
- | Verlet update time 24.43 (17.35% of Runmd)
- | Other 0.37 ( 0.27% of Runmd)
- | Runmd Time 140.84 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 140.85 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 195
- | Highest istack allocated: 39
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 140.84 Per Step(ms) = 0.14
- | ns/day = 1226.91 seconds/ns = 70.42
- | -----------------------------------------------------
- | Job began at 03:50:16.420 on 09/22/2020
- | Setup done at 03:50:16.430 on 09/22/2020
- | Run done at 03:52:37.272 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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