Dear Su,
It is not producing a restart file because the run does not appear to be
finishing cleanly. I.e. your output file doesn't list any timings etc. So
something is causing the calculation to crash. Do you have any other output
files / error files / messages printed to the screen etc?
How exactly are you running the minimizations - interactively or through a
queuing system?
All the best
Ross
/\
\/
|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
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> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of Su Nwe
> Sent: Tuesday, September 25, 2007 12:08
> To: amber.scripps.edu
> Subject: Re: AMBER: Minimization and MD input files
>
> I changed igb=6. This time, the minimization ran but it still didn't
> create .rst file :(
>
> On 9/25/07, Su Nwe <snwe001.gmail.com> wrote:
> > Thanks for your response :) This is the minimization output file.
> >
> >
> > -------------------------------------------------------
> > Amber 9 SANDER 2006
> > -------------------------------------------------------
> >
> > | Run on 09/19/2007 at 17:17:14
> > [-O]verwriting output
> >
> > File Assignments:
> > | MDIN: min_kelly.in
> > | MDOUT: min_kelly.out
> > |INPCRD: kelly.inpcrd
> > | PARM: kelly.prmtop
> > |RESTRT: min_kelly.rst
> > | REFC: refc
> > | MDVEL: mdvel
> > | MDEN: mden
> > | MDCRD: mdcrd
> > |MDINFO: mdinfo
> > |INPDIP: inpdip
> > |RSTDIP: rstdip
> >
> >
> > Here is the input file:
> >
> > nitial minimisation of our structure
> > &cntrl
> > imin=1, maxcyc=2000, ntr=0, ntpr=5, ntmin=0, igb=0
> > /
> >
> >
> --------------------------------------------------------------
> ------------------
> > 1. RESOURCE USE:
> >
> --------------------------------------------------------------
> ------------------
> >
> > | Flags:
> > getting new box info from bottom of inpcrd
> > | INFO: Old style inpcrd file read
> >
> > | peek_ewald_inpcrd: Box info found
> > |Largest sphere to fit in unit cell has radius = 14.403
> > | New format PARM file being parsed.
> > | Version = 1.000 Date = 09/19/07 Time = 17:16:12
> > NATOM = 2783 NTYPES = 6 NBONH = 2744 MBONA = 47
> > NTHETH = 53 MTHETA = 73 NPHIH = 107 MPHIA = 133
> > NHPARM = 0 NPARM = 0 NNB = 3999 NRES = 907
> > NBONA = 47 NTHETA = 73 NPHIA = 133 NUMBND = 6
> > NUMANG = 6 NPTRA = 3 NATYP = 6 NPHB = 1
> > IFBOX = 2 NMXRS = 65 IFCAP = 0 NEXTRA = 0
> > NCOPY = 0
> >
> >
> > | Memory Use Allocated
> > | Real 251434
> > | Hollerith 17607
> > | Integer 85211
> > | Max Pairs 927666
> > | nblistReal 33396
> > | nblist Int 109292
> > | Total 6677 kbytes
> > | Duplicated 0 dihedrals
> > | Duplicated 0 dihedrals
> >
> > BOX TYPE: TRUNCATED OCTAHEDRON
> >
> >
> --------------------------------------------------------------
> ------------------
> > 2. CONTROL DATA FOR THE RUN
> >
> --------------------------------------------------------------
> ------------------
> >
> > SUS
> >
> > General flags:
> > imin = 1, nmropt = 0
> >
> > Nature and format of input:
> > ntx = 1, irest = 0, ntrx = 1
> >
> > Nature and format of output:
> > ntxo = 1, ntpr = 5, ntrx =
> 1, ntwr = 500
> > iwrap = 0, ntwx = 0, ntwv =
> 0, ntwe = 0
> > ioutfm = 0, ntwprt = 0, idecomp =
> 0, rbornstat= 0
> >
> > Potential function:
> > ntf = 1, ntb = 1, igb =
> 0, nsnb = 25
> > ipol = 0, gbsa = 0, iesp = 0
> > dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
> > scnb = 2.00000, scee = 1.20000
> >
> > Frozen or restrained atoms:
> > ibelly = 0, ntr = 0
> >
> > Energy minimization:
> > maxcyc = 2000, ncyc = 10, ntmin = 0
> > dx0 = 0.01000, drms = 0.00010
> >
> > Ewald parameters:
> > verbose = 0, ew_type = 0, nbflag =
> 1, use_pme = 1
> > vdwmeth = 1, eedmeth = 1, netfrc = 0
> > Box X = 35.279 Box Y = 35.279 Box Z = 35.279
> > Alpha = 109.471 Beta = 109.471 Gamma = 109.471
> > NFFT1 = 36 NFFT2 = 36 NFFT3 = 36
> > Cutoff= 8.000 Tol =0.100E-04
> > Ewald Coefficient = 0.34864
> > Interpolation order = 4
> >
> >
> --------------------------------------------------------------
> ------------------
> > 3. ATOMIC COORDINATES AND VELOCITIES
> >
> --------------------------------------------------------------
> ------------------
> >
> > SUS
> > begin time read from input coords = 0.000 ps
> >
> > Number of triangulated 3-point waters found: 906
> >
> > Sum of charges from parm topology file = -0.00003000
> > Forcing neutrality...
> >
> >
> --------------------------------------------------------------
> ------------------
> > 4. RESULTS
> >
> --------------------------------------------------------------
> ------------------
> >
> > ---------------------------------------------------
> > APPROXIMATING switch and d/dx switch using CUBIC SPLINE
> INTERPOLATION
> > using 5000.0 points per unit in tabled values
> > TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
> > | CHECK switch(x): max rel err = 0.3146E-14 at 2.553520
> > | CHECK d/dx switch(x): max rel err = 0.8165E-11 at 2.782960
> > ---------------------------------------------------
> > | Local SIZE OF NONBOND LIST = 477859
> > | TOTAL SIZE OF NONBOND LIST = 477859
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 1 -7.2830E+03 1.2754E+01 6.5945E+01
> C29 17
> >
> > BOND = 39.6799 ANGLE = 32.8560 DIHED
> = 20.2788
> > VDWAALS = 967.9867 EEL = -8423.2080 HBOND
> = 0.0000
> > 1-4 VDW = 62.8283 1-4 EEL = 16.5301
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 5 -7.8965E+03 4.4846E+00 2.8430E+01
> O 414
> >
> > BOND = 477.9693 ANGLE = 31.3742 DIHED
> = 21.9657
> > VDWAALS = 903.5700 EEL = -9397.0820 HBOND
> = 0.0000
> > 1-4 VDW = 49.1790 1-4 EEL = 16.5132
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 10 -8.4019E+03 8.8644E+00 9.6247E+01
> C31 32
> >
> > BOND = 1131.6111 ANGLE = 32.5448 DIHED
> = 26.1857
> > VDWAALS = 919.1387 EEL = -10567.7539 HBOND
> = 0.0000
> > 1-4 VDW = 40.6620 1-4 EEL = 15.7278
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 15 -8.7968E+03 3.0215E+00 3.9143E+01
> C6 54
> >
> > BOND = 471.8961 ANGLE = 32.0141 DIHED
> = 26.1703
> > VDWAALS = 984.6837 EEL = -10359.3414 HBOND
> = 0.0000
> > 1-4 VDW = 32.0628 1-4 EEL = 15.6929
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 20 -8.9842E+03 4.1092E+00 8.6166E+01
> C6 54
> >
> > BOND = 661.3619 ANGLE = 39.1334 DIHED
> = 24.5773
> > VDWAALS = 1023.4891 EEL = -10790.7432 HBOND
> = 0.0000
> > 1-4 VDW = 41.7039 1-4 EEL = 16.2669
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 25 -9.1868E+03 2.7951E+00 5.2394E+01
> C26 16
> >
> > BOND = 551.6347 ANGLE = 37.2580 DIHED
> = 27.6222
> > VDWAALS = 1025.8767 EEL = -10885.0033 HBOND
> = 0.0000
> > 1-4 VDW = 39.2664 1-4 EEL = 16.5854
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 30 -9.1891E+03 2.6959E+00 4.8410E+01
> C26 16
> >
> > BOND = 550.5789 ANGLE = 37.1409 DIHED
> = 27.5714
> > VDWAALS = 1025.6006 EEL = -10885.8260 HBOND
> = 0.0000
> > 1-4 VDW = 39.2903 1-4 EEL = 16.5809
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 35 -9.3117E+03 2.6971E+00 5.2170E+01
> C23 13
> >
> > BOND = 653.3655 ANGLE = 30.1091 DIHED
> = 25.2134
> > VDWAALS = 995.9922 EEL = -11070.2744 HBOND
> = 0.0000
> > 1-4 VDW = 37.8490 1-4 EEL = 16.0489
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 40 -9.4059E+03 2.3249E+00 3.9575E+01
> C21 10
> >
> > BOND = 608.8717 ANGLE = 31.4124 DIHED
> = 25.8878
> > VDWAALS = 992.1169 EEL = -11114.6586 HBOND
> = 0.0000
> > 1-4 VDW = 34.7856 1-4 EEL = 15.7028
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 45 -9.4943E+03 2.3108E+00 4.6898E+01
> C25 20
> >
> > BOND = 565.5215 ANGLE = 35.7005 DIHED
> = 28.3995
> > VDWAALS = 1022.0727 EEL = -11206.7817 HBOND
> = 0.0000
> > 1-4 VDW = 44.3567 1-4 EEL = 16.4222
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 50 -9.5609E+03 3.2398E+00 7.7729E+01
> C25 20
> >
> > BOND = 669.0900 ANGLE = 44.2853 DIHED
> = 24.6743
> > VDWAALS = 1081.7587 EEL = -11446.6481 HBOND
> = 0.0000
> > 1-4 VDW = 49.1893 1-4 EEL = 16.7735
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 55 -9.5641E+03 2.9890E+00 6.8376E+01
> C25 20
> >
> > BOND = 664.0589 ANGLE = 43.4336 DIHED
> = 24.6449
> > VDWAALS = 1081.8664 EEL = -11443.9928 HBOND
> = 0.0000
> > 1-4 VDW = 49.0734 1-4 EEL = 16.7686
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 60 -9.6229E+03 1.9857E+00 3.4065E+01
> C37 1
> >
> > BOND = 583.6640 ANGLE = 30.5475 DIHED
> = 24.1688
> > VDWAALS = 1091.2809 EEL = -11409.3969 HBOND
> = 0.0000
> > 1-4 VDW = 40.5844 1-4 EEL = 16.2167
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 65 -9.6509E+03 1.6093E+00 3.8086E+01
> C35 7
> >
> > BOND = 628.1585 ANGLE = 29.0856 DIHED
> = 25.4608
> > VDWAALS = 1109.8024 EEL = -11495.2014 HBOND
> = 0.0000
> > 1-4 VDW = 35.8749 1-4 EEL = 15.8791
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 70 -9.7351E+03 2.3111E+00 5.9413E+01
> C27 21
> >
> > BOND = 688.8804 ANGLE = 35.3883 DIHED
> = 26.0144
> > VDWAALS = 1189.1633 EEL = -11729.5576 HBOND
> = 0.0000
> > 1-4 VDW = 39.1950 1-4 EEL = 15.8215
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 75 -9.7745E+03 2.1845E+00 4.0316E+01
> C20 9
> >
> > BOND = 625.8141 ANGLE = 39.6955 DIHED
> = 25.0930
> > VDWAALS = 1232.2734 EEL = -11755.8514 HBOND
> = 0.0000
> > 1-4 VDW = 42.2570 1-4 EEL = 16.2264
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 80 -9.7767E+03 1.9827E+00 3.2899E+01
> C20 9
> >
> > BOND = 625.7221 ANGLE = 39.0646 DIHED
> = 25.0978
> > VDWAALS = 1232.3009 EEL = -11757.2384 HBOND
> = 0.0000
> > 1-4 VDW = 42.1302 1-4 EEL = 16.2223
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 85 -9.8204E+03 1.5928E+00 2.7277E+01
> C33 28
> >
> > BOND = 676.1529 ANGLE = 30.1536 DIHED
> = 25.2653
> > VDWAALS = 1230.9286 EEL = -11837.0882 HBOND
> = 0.0000
> > 1-4 VDW = 38.0854 1-4 EEL = 16.0554
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 90 -9.8498E+03 1.5848E+00 2.8741E+01
> C35 7
> >
> > BOND = 654.1752 ANGLE = 28.9273 DIHED
> = 26.2027
> > VDWAALS = 1235.1367 EEL = -11845.8547 HBOND
> = 0.0000
> > 1-4 VDW = 35.5041 1-4 EEL = 16.0763
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 95 -9.8894E+03 1.7538E+00 3.8470E+01
> C20 9
> >
> > BOND = 647.5598 ANGLE = 33.3682 DIHED
> = 24.4369
> > VDWAALS = 1253.2399 EEL = -11907.9985 HBOND
> = 0.0000
> > 1-4 VDW = 43.7243 1-4 EEL = 16.2340
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 100 -9.9109E+03 2.2114E+00 7.2686E+01
> C27 21
> >
> > BOND = 689.5654 ANGLE = 35.9079 DIHED
> = 24.1344
> > VDWAALS = 1273.8422 EEL = -11993.2911 HBOND
> = 0.0000
> > 1-4 VDW = 42.7460 1-4 EEL = 16.2350
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 105 -9.9133E+03 1.9176E+00 5.8216E+01
> C27 21
> >
> > BOND = 685.8741 ANGLE = 35.3406 DIHED
> = 24.0841
> > VDWAALS = 1273.9992 EEL = -11991.6439 HBOND
> = 0.0000
> > 1-4 VDW = 42.7915 1-4 EEL = 16.2337
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 110 -9.9381E+03 1.2786E+00 2.3496E+01
> C21 10
> >
> > BOND = 630.8969 ANGLE = 29.6640 DIHED
> = 24.4109
> > VDWAALS = 1281.5491 EEL = -11961.2446 HBOND
> = 0.0000
> > 1-4 VDW = 40.4751 1-4 EEL = 16.1220
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 115 -9.9577E+03 1.4036E+00 2.7050E+01
> C21 10
> >
> > BOND = 680.7502 ANGLE = 27.8727 DIHED
> = 25.7512
> > VDWAALS = 1301.9899 EEL = -12046.2012 HBOND
> = 0.0000
> > 1-4 VDW = 36.0609 1-4 EEL = 16.0634
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 120 -9.9946E+03 1.5253E+00 3.0485E+01
> C27 21
> >
> > BOND = 671.6620 ANGLE = 31.5515 DIHED
> = 25.2009
> > VDWAALS = 1344.3337 EEL = -12121.8869 HBOND
> = 0.0000
> > 1-4 VDW = 38.4711 1-4 EEL = 16.1008
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 125 -1.0016E+04 1.6480E+00 3.3562E+01
> C20 9
> >
> > BOND = 666.9700 ANGLE = 36.1974 DIHED
> = 24.8823
> > VDWAALS = 1375.0305 EEL = -12176.7984 HBOND
> = 0.0000
> > 1-4 VDW = 41.8531 1-4 EEL = 16.2693
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 130 -1.0017E+04 1.4401E+00 2.4967E+01
> C20 9
> >
> > BOND = 667.0258 ANGLE = 35.6482 DIHED
> = 24.8988
> > VDWAALS = 1375.1002 EEL = -12177.9624 HBOND
> = 0.0000
> > 1-4 VDW = 41.7103 1-4 EEL = 16.2663
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 135 -1.0047E+04 1.6842E+00 2.9615E+01
> C24 15
> >
> > BOND = 713.0707 ANGLE = 29.2874 DIHED
> = 25.6164
> > VDWAALS = 1375.9183 EEL = -12244.5197 HBOND
> = 0.0000
> > 1-4 VDW = 37.6125 1-4 EEL = 16.0533
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 140 -1.0070E+04 9.7292E-01 2.0252E+01
> C35 7
> >
> > BOND = 665.4144 ANGLE = 28.2444 DIHED
> = 25.2400
> > VDWAALS = 1380.5017 EEL = -12223.4462 HBOND
> = 0.0000
> > 1-4 VDW = 37.6312 1-4 EEL = 16.0879
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 145 -1.0085E+04 1.1809E+00 2.2238E+01
> C31 32
> >
> > BOND = 685.3568 ANGLE = 32.3841 DIHED
> = 24.1644
> > VDWAALS = 1391.3440 EEL = -12277.0429 HBOND
> = 0.0000
> > 1-4 VDW = 42.5418 1-4 EEL = 16.1473
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 150 -1.0114E+04 1.7575E+00 5.1309E+01
> C27 21
> >
> > BOND = 699.1702 ANGLE = 33.7694 DIHED
> = 24.6316
> > VDWAALS = 1419.4088 EEL = -12348.7167 HBOND
> = 0.0000
> > 1-4 VDW = 41.7982 1-4 EEL = 16.2456
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 155 -1.0115E+04 1.5457E+00 4.1219E+01
> C27 21
> >
> > BOND = 697.4513 ANGLE = 33.4899 DIHED
> = 24.5871
> > VDWAALS = 1419.5686 EEL = -12348.3630 HBOND
> = 0.0000
> > 1-4 VDW = 41.8480 1-4 EEL = 16.2432
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 160 -1.0130E+04 1.0274E+00 2.2915E+01
> C21 10
> >
> > BOND = 689.5118 ANGLE = 29.7491 DIHED
> = 24.6245
> > VDWAALS = 1425.7256 EEL = -12355.5314 HBOND
> = 0.0000
> > 1-4 VDW = 40.2507 1-4 EEL = 16.1459
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 165 -1.0147E+04 1.2958E+00 2.8287E+01
> C33 28
> >
> > BOND = 709.8244 ANGLE = 28.2960 DIHED
> = 26.0387
> > VDWAALS = 1447.9470 EEL = -12411.6441 HBOND
> = 0.0000
> > 1-4 VDW = 36.3894 1-4 EEL = 15.9921
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 170 -1.0173E+04 1.9580E+00 4.0043E+01
> C27 21
> >
> > BOND = 712.8759 ANGLE = 31.4317 DIHED
> = 25.7431
> > VDWAALS = 1487.7671 EEL = -12484.4413 HBOND
> = 0.0000
> > 1-4 VDW = 37.6898 1-4 EEL = 16.0343
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 175 -1.0204E+04 1.2619E+00 1.7683E+01
> C32 30
> >
> > BOND = 716.8121 ANGLE = 34.0324 DIHED
> = 25.5287
> > VDWAALS = 1530.8752 EEL = -12568.1399 HBOND
> = 0.0000
> > 1-4 VDW = 40.8099 1-4 EEL = 16.2178
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 180 -1.0205E+04 1.1221E+00 1.3224E+01
> C 45
> >
> > BOND = 715.7700 ANGLE = 33.7134 DIHED
> = 25.5358
> > VDWAALS = 1530.8789 EEL = -12568.0649 HBOND
> = 0.0000
> > 1-4 VDW = 40.6831 1-4 EEL = 16.2131
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 185 -1.0236E+04 1.4807E+00 2.6845E+01
> C24 15
> >
> > BOND = 728.3857 ANGLE = 28.7015 DIHED
> = 26.1344
> > VDWAALS = 1529.1268 EEL = -12601.3022 HBOND
> = 0.0000
> > 1-4 VDW = 37.0334 1-4 EEL = 16.0643
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 190 -1.0253E+04 7.6121E-01 1.2699E+01
> C6 54
> >
> > BOND = 716.1235 ANGLE = 28.3477 DIHED
> = 25.3510
> > VDWAALS = 1532.6818 EEL = -12610.1001 HBOND
> = 0.0000
> > 1-4 VDW = 38.5509 1-4 EEL = 16.1242
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 195 -1.0261E+04 9.0258E-01 2.0184E+01
> C35 7
> >
> > BOND = 716.6618 ANGLE = 31.9462 DIHED
> = 24.6188
> > VDWAALS = 1538.4279 EEL = -12630.0807 HBOND
> = 0.0000
> > 1-4 VDW = 41.7267 1-4 EEL = 16.1602
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 200 -1.0287E+04 1.6002E+00 2.8423E+01
> C22 11
> >
> > BOND = 735.1924 ANGLE = 32.3389 DIHED
> = 24.8228
> > VDWAALS = 1568.8444 EEL = -12704.7646 HBOND
> = 0.0000
> > 1-4 VDW = 40.7671 1-4 EEL = 16.1816
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 205 -1.0288E+04 1.3899E+00 2.3226E+01
> H2 50
> >
> > BOND = 732.8879 ANGLE = 32.1463 DIHED
> = 24.7795
> > VDWAALS = 1568.9520 EEL = -12703.9118 HBOND
> = 0.0000
> > 1-4 VDW = 40.8383 1-4 EEL = 16.1818
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 210 -1.0298E+04 7.2266E-01 1.7916E+01
> C20 9
> >
> > BOND = 722.9266 ANGLE = 29.9774 DIHED
> = 24.8069
> > VDWAALS = 1572.2070 EEL = -12704.4106 HBOND
> = 0.0000
> > 1-4 VDW = 40.3754 1-4 EEL = 16.1508
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 215 -1.0310E+04 1.1369E+00 1.8834E+01
> C20 9
> >
> > BOND = 738.2474 ANGLE = 27.9285 DIHED
> = 26.4475
> > VDWAALS = 1589.9053 EEL = -12744.9795 HBOND
> = 0.0000
> > 1-4 VDW = 36.2029 1-4 EEL = 15.9787
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 220 -1.0335E+04 2.2859E+00 4.7421E+01
> C25 20
> >
> > BOND = 753.2014 ANGLE = 32.6801 DIHED
> = 26.8003
> > VDWAALS = 1631.7149 EEL = -12831.4220 HBOND
> = 0.0000
> > 1-4 VDW = 36.1850 1-4 EEL = 15.9663
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 225 -1.0375E+04 1.1584E+00 1.8639E+01
> C21 10
> >
> > BOND = 753.0061 ANGLE = 33.0227 DIHED
> = 26.7475
> > VDWAALS = 1696.5286 EEL = -12939.3114 HBOND
> = 0.0000
> > 1-4 VDW = 39.0412 1-4 EEL = 16.1653
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 230 -1.0376E+04 1.0442E+00 1.1968E+01
> C20 9
> >
> > BOND = 752.9098 ANGLE = 32.7485 DIHED
> = 26.7223
> > VDWAALS = 1696.5146 EEL = -12940.1625 HBOND
> = 0.0000
> > 1-4 VDW = 38.9929 1-4 EEL = 16.1629
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 235 -1.0406E+04 1.5406E+00 3.1287E+01
> C20 9
> >
> > BOND = 757.3107 ANGLE = 28.5587 DIHED
> = 28.2756
> > VDWAALS = 1696.2744 EEL = -12970.5878 HBOND
> = 0.0000
> > 1-4 VDW = 37.9052 1-4 EEL = 16.1362
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 240 -1.0422E+04 8.7257E-01 1.5765E+01
> C29 17
> >
> > BOND = 753.8277 ANGLE = 29.4022 DIHED
> = 25.4560
> > VDWAALS = 1699.5194 EEL = -12984.9609 HBOND
> = 0.0000
> > 1-4 VDW = 39.1203 1-4 EEL = 16.0800
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 245 -1.0427E+04 7.1279E-01 1.2546E+01
> C14 34
> >
> > BOND = 749.4828 ANGLE = 31.2563 DIHED
> = 25.1786
> > VDWAALS = 1701.0671 EEL = -12991.1112 HBOND
> = 0.0000
> > 1-4 VDW = 40.9333 1-4 EEL = 16.1653
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 250 -1.0443E+04 9.4844E-01 1.8066E+01
> C25 20
> >
> > BOND = 757.2182 ANGLE = 29.6403 DIHED
> = 27.0129
> > VDWAALS = 1716.7056 EEL = -13031.3901 HBOND
> = 0.0000
> > 1-4 VDW = 41.2024 1-4 EEL = 16.1916
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 255 -1.0445E+04 7.3583E-01 1.0045E+01
> C35 7
> >
> > BOND = 757.1799 ANGLE = 29.5188 DIHED
> = 26.6516
> > VDWAALS = 1716.7514 EEL = -13032.2712 HBOND
> = 0.0000
> > 1-4 VDW = 41.0590 1-4 EEL = 16.1927
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 260 -1.0452E+04 7.2033E-01 1.4471E+01
> C22 11
> >
> > BOND = 752.9729 ANGLE = 29.7251 DIHED
> = 25.0181
> > VDWAALS = 1720.0752 EEL = -13035.5708 HBOND
> = 0.0000
> > 1-4 VDW = 39.8024 1-4 EEL = 16.1359
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 265 -1.0460E+04 6.5349E-01 1.2018E+01
> C29 17
> >
> > BOND = 766.7696 ANGLE = 28.1613 DIHED
> = 25.9513
> > VDWAALS = 1729.0462 EEL = -13063.9847 HBOND
> = 0.0000
> > 1-4 VDW = 37.9500 1-4 EEL = 16.0504
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 270 -1.0468E+04 1.1263E+00 2.3564E+01
> C36 5
> >
> > BOND = 761.1724 ANGLE = 28.6776 DIHED
> = 27.2068
> > VDWAALS = 1740.9194 EEL = -13081.4146 HBOND
> = 0.0000
> > 1-4 VDW = 39.1373 1-4 EEL = 16.0347
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 275 -1.0501E+04 1.6970E+00 3.2099E+01
> C35 7
> >
> > BOND = 789.4247 ANGLE = 38.5873 DIHED
> = 26.4209
> > VDWAALS = 1791.7851 EEL = -13205.5605 HBOND
> = 0.0000
> > 1-4 VDW = 42.4670 1-4 EEL = 16.2794
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 280 -1.0502E+04 1.4737E+00 2.6395E+01
> C35 7
> >
> > BOND = 786.3998 ANGLE = 38.1323 DIHED
> = 26.3875
> > VDWAALS = 1791.7844 EEL = -13203.7646 HBOND
> = 0.0000
> > 1-4 VDW = 42.2851 1-4 EEL = 16.2758
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 285 -1.0523E+04 1.1830E+00 2.0674E+01
> O 2358
> >
> > BOND = 782.7718 ANGLE = 29.0215 DIHED
> = 27.6140
> > VDWAALS = 1791.3994 EEL = -13208.3779 HBOND
> = 0.0000
> > 1-4 VDW = 38.1243 1-4 EEL = 16.0747
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 290 -1.0535E+04 7.9213E-01 1.4363E+01
> C38 2
> >
> > BOND = 782.7726 ANGLE = 29.1204 DIHED
> = 25.9931
> > VDWAALS = 1793.1033 EEL = -13220.1748 HBOND
> = 0.0000
> > 1-4 VDW = 38.2141 1-4 EEL = 16.0822
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 295 -1.0541E+04 7.2523E-01 1.2842E+01
> H1 2359
> >
> > BOND = 779.1097 ANGLE = 30.7551 DIHED
> = 25.0252
> > VDWAALS = 1795.4738 EEL = -13227.6615 HBOND
> = 0.0000
> > 1-4 VDW = 40.5237 1-4 EEL = 16.1192
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 300 -1.0547E+04 6.8594E-01 1.0194E+01
> H12 40
> >
> > BOND = 780.5207 ANGLE = 29.6937 DIHED
> = 26.4562
> > VDWAALS = 1802.1688 EEL = -13243.3460 HBOND
> = 0.0000
> > 1-4 VDW = 40.9724 1-4 EEL = 16.1709
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 305 -1.0549E+04 4.6907E-01 7.3346E+00
> H12 40
> >
> > BOND = 777.8886 ANGLE = 29.6245 DIHED
> = 26.1563
> > VDWAALS = 1802.3805 EEL = -13241.6117 HBOND
> = 0.0000
> > 1-4 VDW = 40.8240 1-4 EEL = 16.1704
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 310 -1.0552E+04 5.4783E-01 1.2472E+01
> C27 21
> >
> > BOND = 777.4695 ANGLE = 29.1171 DIHED
> = 25.2279
> > VDWAALS = 1804.9486 EEL = -13244.1228 HBOND
> = 0.0000
> > 1-4 VDW = 39.4770 1-4 EEL = 16.1174
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 315 -1.0558E+04 6.6777E-01 1.4328E+01
> C35 7
> >
> > BOND = 785.2494 ANGLE = 27.7279 DIHED
> = 26.3757
> > VDWAALS = 1811.6639 EEL = -13262.9689 HBOND
> = 0.0000
> > 1-4 VDW = 37.5402 1-4 EEL = 16.0338
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 320 -1.0583E+04 1.9433E+00 3.9782E+01
> C9 33
> >
> > BOND = 807.6241 ANGLE = 27.0554 DIHED
> = 32.6904
> > VDWAALS = 1849.0660 EEL = -13351.5677 HBOND
> = 0.0000
> > 1-4 VDW = 36.3552 1-4 EEL = 15.8985
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 325 -1.0614E+04 9.7558E-01 1.3656E+01
> C31 32
> >
> > BOND = 801.4862 ANGLE = 32.0415 DIHED
> = 28.2139
> > VDWAALS = 1895.1889 EEL = -13425.6694 HBOND
> = 0.0000
> > 1-4 VDW = 38.3463 1-4 EEL = 16.0743
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 330 -1.0616E+04 8.3296E-01 9.5816E+00
> H22 8
> >
> > BOND = 800.8057 ANGLE = 31.6917 DIHED
> = 28.1830
> > VDWAALS = 1895.1383 EEL = -13425.8413 HBOND
> = 0.0000
> > 1-4 VDW = 38.2618 1-4 EEL = 16.0748
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 335 -1.0640E+04 1.3323E+00 2.4111E+01
> C9 33
> >
> > BOND = 809.4427 ANGLE = 28.5694 DIHED
> = 27.5283
> > VDWAALS = 1894.2894 EEL = -13453.8350 HBOND
> = 0.0000
> > 1-4 VDW = 38.1046 1-4 EEL = 16.0738
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 340 -1.0648E+04 6.0399E-01 1.0898E+01
> C6 54
> >
> > BOND = 796.8378 ANGLE = 28.1450 DIHED
> = 25.9614
> > VDWAALS = 1896.6688 EEL = -13450.9811 HBOND
> = 0.0000
> > 1-4 VDW = 39.1827 1-4 EEL = 16.1459
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 345 -1.0651E+04 5.4809E-01 9.5035E+00
> C27 21
> >
> > BOND = 799.4902 ANGLE = 29.1573 DIHED
> = 25.4871
> > VDWAALS = 1898.2283 EEL = -13459.8650 HBOND
> = 0.0000
> > 1-4 VDW = 40.6030 1-4 EEL = 16.1234
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 350 -1.0657E+04 6.3453E-01 8.8936E+00
> C31 32
> >
> > BOND = 801.8251 ANGLE = 29.2965 DIHED
> = 25.8861
> > VDWAALS = 1904.6817 EEL = -13475.3759 HBOND
> = 0.0000
> > 1-4 VDW = 40.5816 1-4 EEL = 16.0926
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 355 -1.0658E+04 4.3200E-01 5.7248E+00
> H22 8
> >
> > BOND = 800.1396 ANGLE = 29.0556 DIHED
> = 25.7531
> > VDWAALS = 1904.8162 EEL = -13474.5612 HBOND
> = 0.0000
> > 1-4 VDW = 40.6142 1-4 EEL = 16.0903
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 360 -1.0662E+04 6.3145E-01 1.2807E+01
> C25 20
> >
> > BOND = 800.9109 ANGLE = 28.7667 DIHED
> = 25.5762
> > VDWAALS = 1906.2014 EEL = -13479.0713 HBOND
> = 0.0000
> > 1-4 VDW = 39.7437 1-4 EEL = 16.1302
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 365 -1.0667E+04 7.1490E-01 1.1674E+01
> C25 20
> >
> > BOND = 802.4634 ANGLE = 27.9963 DIHED
> = 26.9313
> > VDWAALS = 1909.3513 EEL = -13487.9858 HBOND
> = 0.0000
> > 1-4 VDW = 38.2030 1-4 EEL = 16.1385
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 370 -1.0670E+04 6.4170E-01 1.2273E+01
> C35 7
> >
> > BOND = 802.6222 ANGLE = 29.1464 DIHED
> = 27.1159
> > VDWAALS = 1912.0760 EEL = -13496.5133 HBOND
> = 0.0000
> > 1-4 VDW = 38.9228 1-4 EEL = 16.1455
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 375 -1.0678E+04 8.0962E-01 1.7516E+01
> C21 10
> >
> > BOND = 806.0723 ANGLE = 31.2211 DIHED
> = 26.7779
> > VDWAALS = 1923.4502 EEL = -13521.6247 HBOND
> = 0.0000
> > 1-4 VDW = 39.5429 1-4 EEL = 16.0901
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 380 -1.0680E+04 5.5148E-01 7.8308E+00
> H12 40
> >
> > BOND = 808.4584 ANGLE = 30.9603 DIHED
> = 26.7280
> > VDWAALS = 1923.5611 EEL = -13525.0885 HBOND
> = 0.0000
> > 1-4 VDW = 39.4171 1-4 EEL = 16.0872
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 385 -1.0686E+04 6.9602E-01 1.7034E+01
> C35 7
> >
> > BOND = 805.2005 ANGLE = 28.2830 DIHED
> = 27.5042
> > VDWAALS = 1926.4797 EEL = -13527.2035 HBOND
> = 0.0000
> > 1-4 VDW = 38.1031 1-4 EEL = 16.1007
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 390 -1.0691E+04 5.1025E-01 9.4069E+00
> C26 16
> >
> > BOND = 810.7322 ANGLE = 27.6016 DIHED
> = 26.2774
> > VDWAALS = 1931.6995 EEL = -13542.1732 HBOND
> = 0.0000
> > 1-4 VDW = 38.7224 1-4 EEL = 16.1224
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 395 -1.0693E+04 4.9476E-01 8.6273E+00
> C27 21
> >
> > BOND = 802.9122 ANGLE = 28.5500 DIHED
> = 25.6992
> > VDWAALS = 1934.3641 EEL = -13540.8551 HBOND
> = 0.0000
> > 1-4 VDW = 39.7500 1-4 EEL = 16.1371
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 400 -1.0697E+04 5.6976E-01 8.3014E+00
> C31 32
> >
> > BOND = 809.3862 ANGLE = 29.1588 DIHED
> = 26.1069
> > VDWAALS = 1939.3656 EEL = -13558.3197 HBOND
> = 0.0000
> > 1-4 VDW = 40.7826 1-4 EEL = 16.1303
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 405 -1.0699E+04 3.4754E-01 4.8634E+00
> H22 8
> >
> > BOND = 807.9571 ANGLE = 28.9104 DIHED
> = 25.9086
> > VDWAALS = 1939.6151 EEL = -13557.6889 HBOND
> = 0.0000
> > 1-4 VDW = 40.6602 1-4 EEL = 16.1203
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 410 -1.0701E+04 5.2423E-01 1.0172E+01
> C21 10
> >
> > BOND = 808.2893 ANGLE = 28.3578 DIHED
> = 25.7283
> > VDWAALS = 1940.9649 EEL = -13560.0823 HBOND
> = 0.0000
> > 1-4 VDW = 39.4851 1-4 EEL = 16.1114
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 415 -1.0706E+04 6.5970E-01 1.3727E+01
> C27 21
> >
> > BOND = 815.2415 ANGLE = 27.6152 DIHED
> = 27.2042
> > VDWAALS = 1944.0470 EEL = -13573.7185 HBOND
> = 0.0000
> > 1-4 VDW = 37.9337 1-4 EEL = 16.1081
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 420 -1.0709E+04 5.7071E-01 7.7972E+00
> C15 35
> >
> > BOND = 809.6709 ANGLE = 28.7914 DIHED
> = 27.1042
> > VDWAALS = 1946.5682 EEL = -13575.4963 HBOND
> = 0.0000
> > 1-4 VDW = 38.7020 1-4 EEL = 16.1244
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 425 -1.0715E+04 8.7639E-01 1.5345E+01
> C20 9
> >
> > BOND = 817.4253 ANGLE = 31.8072 DIHED
> = 26.7261
> > VDWAALS = 1955.6752 EEL = -13602.6180 HBOND
> = 0.0000
> > 1-4 VDW = 40.0668 1-4 EEL = 16.1268
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 430 -1.0716E+04 5.8849E-01 9.1959E+00
> H12 40
> >
> > BOND = 816.3237 ANGLE = 31.2863 DIHED
> = 26.7115
> > VDWAALS = 1955.7320 EEL = -13602.2371 HBOND
> = 0.0000
> > 1-4 VDW = 39.9340 1-4 EEL = 16.1245
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 435 -1.0721E+04 5.7540E-01 8.3581E+00
> C24 15
> >
> > BOND = 812.1077 ANGLE = 28.3881 DIHED
> = 27.1223
> > VDWAALS = 1957.9273 EEL = -13600.8696 HBOND
> = 0.0000
> > 1-4 VDW = 38.4712 1-4 EEL = 16.1035
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 440 -1.0725E+04 4.5528E-01 7.3707E+00
> C31 32
> >
> > BOND = 817.5710 ANGLE = 27.4943 DIHED
> = 26.4735
> > VDWAALS = 1961.6546 EEL = -13612.6037 HBOND
> = 0.0000
> > 1-4 VDW = 38.4509 1-4 EEL = 16.0849
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 445 -1.0728E+04 4.7605E-01 8.9460E+00
> C27 21
> >
> > BOND = 813.8691 ANGLE = 28.4509 DIHED
> = 25.7742
> > VDWAALS = 1965.0428 EEL = -13616.6606 HBOND
> = 0.0000
> > 1-4 VDW = 39.7288 1-4 EEL = 16.1158
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 450 -1.0731E+04 4.9914E-01 8.7846E+00
> C21 10
> >
> > BOND = 814.6566 ANGLE = 29.0557 DIHED
> = 26.1974
> > VDWAALS = 1968.8221 EEL = -13626.2000 HBOND
> = 0.0000
> > 1-4 VDW = 40.6547 1-4 EEL = 16.1412
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 455 -1.0732E+04 3.2454E-01 4.5495E+00
> C20 9
> >
> > BOND = 814.1698 ANGLE = 28.6766 DIHED
> = 26.0044
> > VDWAALS = 1969.1435 EEL = -13626.3201 HBOND
> = 0.0000
> > 1-4 VDW = 40.5381 1-4 EEL = 16.1334
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 460 -1.0734E+04 4.8675E-01 9.6940E+00
> C23 13
> >
> > BOND = 815.6137 ANGLE = 28.2514 DIHED
> = 25.8578
> > VDWAALS = 1970.2695 EEL = -13629.2645 HBOND
> = 0.0000
> > 1-4 VDW = 39.5033 1-4 EEL = 16.1086
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 465 -1.0738E+04 7.1020E-01 2.0746E+01
> C27 21
> >
> > BOND = 820.9588 ANGLE = 27.6266 DIHED
> = 27.2755
> > VDWAALS = 1973.4078 EEL = -13640.9616 HBOND
> = 0.0000
> > 1-4 VDW = 37.8866 1-4 EEL = 16.0818
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 470 -1.0740E+04 5.6646E-01 8.6382E+00
> C27 21
> >
> > BOND = 817.5958 ANGLE = 28.5448 DIHED
> = 27.2180
> > VDWAALS = 1975.8864 EEL = -13644.4076 HBOND
> = 0.0000
> > 1-4 VDW = 38.6093 1-4 EEL = 16.1011
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 475 -1.0747E+04 9.5548E-01 1.9429E+01
> C20 9
> >
> > BOND = 822.1873 ANGLE = 31.7873 DIHED
> = 26.9811
> > VDWAALS = 1985.3418 EEL = -13669.1314 HBOND
> = 0.0000
> > 1-4 VDW = 40.0642 1-4 EEL = 16.1466
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 480 -1.0748E+04 5.9606E-01 9.4794E+00
> H12 40
> >
> > BOND = 821.3445 ANGLE = 31.2358 DIHED
> = 26.9591
> > VDWAALS = 1985.3638 EEL = -13669.0221 HBOND
> = 0.0000
> > 1-4 VDW = 39.9309 1-4 EEL = 16.1460
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 485 -1.0753E+04 5.7100E-01 8.4097E+00
> C27 21
> >
> > BOND = 820.3915 ANGLE = 28.3635 DIHED
> = 27.2730
> > VDWAALS = 1987.2840 EEL = -13670.5249 HBOND
> = 0.0000
> > 1-4 VDW = 38.4404 1-4 EEL = 16.1004
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 490 -1.0757E+04 4.8025E-01 9.1828E+00
> C31 32
> >
> > BOND = 822.8056 ANGLE = 27.4472 DIHED
> = 26.4897
> > VDWAALS = 1990.4739 EEL = -13678.4925 HBOND
> = 0.0000
> > 1-4 VDW = 38.4742 1-4 EEL = 16.0656
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 495 -1.0759E+04 4.3635E-01 6.8977E+00
> C21 10
> >
> > BOND = 820.8715 ANGLE = 28.2213 DIHED
> = 25.9195
> > VDWAALS = 1992.7457 EEL = -13682.4336 HBOND
> = 0.0000
> > 1-4 VDW = 39.5517 1-4 EEL = 16.0996
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 500 -1.0761E+04 4.3780E-01 6.6562E+00
> C1 47
> >
> > BOND = 820.6840 ANGLE = 28.9057 DIHED
> = 26.1705
> > VDWAALS = 1995.5233 EEL = -13689.2593 HBOND
> = 0.0000
> > 1-4 VDW = 40.5179 1-4 EEL = 16.1401
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 505 -1.0762E+04 3.0993E-01 4.7221E+00
> C1 47
> >
> > BOND = 820.2018 ANGLE = 28.5467 DIHED
> = 26.0502
> > VDWAALS = 1995.9056 EEL = -13689.3819 HBOND
> = 0.0000
> > 1-4 VDW = 40.3562 1-4 EEL = 16.1287
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 510 -1.0764E+04 4.4707E-01 8.2144E+00
> C16 36
> >
> > BOND = 821.9075 ANGLE = 28.0058 DIHED
> = 26.0317
> > VDWAALS = 1997.0661 EEL = -13692.2601 HBOND
> = 0.0000
> > 1-4 VDW = 39.3825 1-4 EEL = 16.1056
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 515 -1.0767E+04 6.0385E-01 1.4780E+01
> C27 21
> >
> > BOND = 825.9326 ANGLE = 27.5845 DIHED
> = 27.3082
> > VDWAALS = 2000.0981 EEL = -13702.2810 HBOND
> = 0.0000
> > 1-4 VDW = 38.0151 1-4 EEL = 16.0786
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 520 -1.0770E+04 5.5708E-01 1.0141E+01
> C27 21
> >
> > BOND = 824.0750 ANGLE = 28.5493 DIHED
> = 27.2688
> > VDWAALS = 2002.7702 EEL = -13707.2418 HBOND
> = 0.0000
> > 1-4 VDW = 38.7015 1-4 EEL = 16.1018
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 525 -1.0776E+04 8.8600E-01 1.9528E+01
> C20 9
> >
> > BOND = 826.8389 ANGLE = 31.1720 DIHED
> = 27.0486
> > VDWAALS = 2011.2910 EEL = -13728.2042 HBOND
> = 0.0000
> > 1-4 VDW = 39.9685 1-4 EEL = 16.1476
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 530 -1.0777E+04 5.2070E-01 8.7218E+00
> H12 40
> >
> > BOND = 826.3080 ANGLE = 30.7316 DIHED
> = 27.0201
> > VDWAALS = 2011.3004 EEL = -13728.4522 HBOND
> = 0.0000
> > 1-4 VDW = 39.8323 1-4 EEL = 16.1456
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 535 -1.0781E+04 5.2743E-01 8.6762E+00
> C24 15
> >
> > BOND = 826.1158 ANGLE = 28.2631 DIHED
> = 27.2591
> > VDWAALS = 2012.9782 EEL = -13730.0880 HBOND
> = 0.0000
> > 1-4 VDW = 38.5454 1-4 EEL = 16.1018
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 540 -1.0784E+04 4.0369E-01 6.0555E+00
> C15 35
> >
> > BOND = 827.9369 ANGLE = 27.3286 DIHED
> = 26.6161
> > VDWAALS = 2015.7203 EEL = -13736.2845 HBOND
> = 0.0000
> > 1-4 VDW = 38.4771 1-4 EEL = 16.0666
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 545 -1.0786E+04 4.0824E-01 7.7757E+00
> C25 20
> >
> > BOND = 826.1274 ANGLE = 28.1265 DIHED
> = 26.0317
> > VDWAALS = 2017.7804 EEL = -13739.7782 HBOND
> = 0.0000
> > 1-4 VDW = 39.5367 1-4 EEL = 16.0973
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 550 -1.0788E+04 3.5566E-01 5.5837E+00
> C27 21
> >
> > BOND = 825.7451 ANGLE = 28.7199 DIHED
> = 26.2248
> > VDWAALS = 2020.0500 EEL = -13745.2114 HBOND
> = 0.0000
> > 1-4 VDW = 40.4343 1-4 EEL = 16.1352
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 555 -1.0789E+04 2.9595E-01 5.1425E+00
> C1 47
> >
> > BOND = 825.7512 ANGLE = 28.3764 DIHED
> = 26.1165
> > VDWAALS = 2020.4959 EEL = -13745.7294 HBOND
> = 0.0000
> > 1-4 VDW = 40.1742 1-4 EEL = 16.1225
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 560 -1.0790E+04 4.3548E-01 8.6944E+00
> C16 36
> >
> > BOND = 827.4697 ANGLE = 27.8794 DIHED
> = 26.1814
> > VDWAALS = 2021.6446 EEL = -13748.5976 HBOND
> = 0.0000
> > 1-4 VDW = 39.2909 1-4 EEL = 16.0979
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 565 -1.0793E+04 5.9047E-01 1.4478E+01
> C21 10
> >
> > BOND = 830.4776 ANGLE = 27.7427 DIHED
> = 27.3877
> > VDWAALS = 2024.3424 EEL = -13757.0697 HBOND
> = 0.0000
> > 1-4 VDW = 38.1889 1-4 EEL = 16.0816
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 570 -1.0795E+04 5.1384E-01 9.4654E+00
> C32 30
> >
> > BOND = 828.9557 ANGLE = 28.6928 DIHED
> = 27.1541
> > VDWAALS = 2026.7445 EEL = -13761.6808 HBOND
> = 0.0000
> > 1-4 VDW = 38.9520 1-4 EEL = 16.1019
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 575 -1.0801E+04 7.2560E-01 1.3245E+01
> C20 9
> >
> > BOND = 831.4214 ANGLE = 30.6614 DIHED
> = 27.0676
> > VDWAALS = 2034.7355 EEL = -13780.6122 HBOND
> = 0.0000
> > 1-4 VDW = 39.9550 1-4 EEL = 16.1437
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 580 -1.0802E+04 4.3354E-01 7.8088E+00
> H12 40
> >
> > BOND = 830.8648 ANGLE = 30.2770 DIHED
> = 27.0285
> > VDWAALS = 2034.7803 EEL = -13780.7016 HBOND
> = 0.0000
> > 1-4 VDW = 39.7646 1-4 EEL = 16.1416
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 585 -1.0805E+04 4.7117E-01 6.6370E+00
> C27 21
> >
> > BOND = 831.2010 ANGLE = 28.1399 DIHED
> = 27.2597
> > VDWAALS = 2036.4056 EEL = -13782.4758 HBOND
> = 0.0000
> > 1-4 VDW = 38.6105 1-4 EEL = 16.0977
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 590 -1.0807E+04 3.7747E-01 7.4859E+00
> C15 35
> >
> > BOND = 832.1749 ANGLE = 27.4472 DIHED
> = 26.5934
> > VDWAALS = 2038.9080 EEL = -13787.3062 HBOND
> = 0.0000
> > 1-4 VDW = 38.6269 1-4 EEL = 16.0699
> RESTRAINT = 0.0000
> >
> >
> >
> > On 9/25/07, Carlos Simmerling <carlos.simmerling.gmail.com> wrote:
> > > what does sander say in the output file from the minimization?
> > > note that igb=0 does not mean "no solvent", it sets a periodic
> > > system. you might try igb=6.
> > >
> > >
> > > On 9/25/07, Su Nwe <snwe001.gmail.com> wrote:
> > > > Dear Amber users
> > > >
> > > > I'm trying to run a simple molecular dynamic "without
> solvent" on an
> > > > organic molecule using Amber 9. I could neither do
> minimization nor
> > > > molecular dynamics. I'm assuming that I made some
> errors in setting
> > > > parameters.
> > > >
> > > > The following is my minimization input file.
> > > > initial minimisation
> > > > &cntrl
> > > > imin=1, maxcyc=2000, ntr=0, ntpr=5, ntmin=0, igb=0
> > > > /
> > > >
> > > > After minimization, .rst file wasn't created.
> > > >
> > > > This is my molecular dynamic input file.
> > > > 300K constant temp MD
> > > > &cntrl
> > > > imin=0, ntb=1,
> > > > ntc=2, ntf=2,
> > > > tempi=300.0, temp0=300.0,
> > > > ntt=3, gamma_ln=1.0,
> > > > nstlim=1000, dt=0.002,
> > > > ntpr=1, ntwx=1,
> > > > /
> > > >
> > > > I tried running the system "with solvent". Both minimization and
> > > > molecular dynamic works, but when I looked at the
> molecule (.mdcrd
> > > > file) using VMD, the molecules were shooting out
> everywhere and moving
> > > > so randomly.
> > > >
> > > > Can someone please help me figure out what I'm doing
> wrong or give me
> > > > some comment on my input files.
> > > >
> > > > Thanks in advance
> > > >
> > > > Sincerely,
> > > > Su.
> > > >
> > >
> --------------------------------------------------------------
> ---------
> > > > The AMBER Mail Reflector
> > > > To post, send mail to amber.scripps.edu
> > > > To unsubscribe, send "unsubscribe amber" to
> majordomo.scripps.edu
> > > >
> > >
> > >
> > >
> > >
> >
> --------------------------------------------------------------
> ---------
> The AMBER Mail Reflector
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> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
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Received on Wed Sep 26 2007 - 06:07:24 PDT
