Dear Prashanth,
As far as I know, process_mdout.perl does not work on outputs
from the
energy minimization process. I have to use grep and other tools.
But probably awk scripts are the best.
Please check the list for previous postings on this matter.
Regards,
Choon-Peng CHNG
--------------------------------
Doctoral Student (Yr 1)
Lab. of Molecular Design (Prof KITAO Akio)
Room 107, Institute of Molecular and Cellular Biosciences
The University of Tokyo
1-1-1, Yayoi, Bunkyo-ku, Tokyo 113-0032, Japan
Tel: +81 03-5841-1472
http://www.iam.u-tokyo.ac.jp/MolDes/indexE.html
---------------------------------
On 2006/07/25, at 5:53, Prashanth Athri wrote:
> I have the following *.out file and using the process_mdout file
> below, I am not able to get any summary files. As in, they ar
> creted but are empty. Could someone please see whats the mistake I
> am doing? Thanks in advance
>
> *.out file:
>
> -------------------------------------------------------
> Amber 8 SANDER Scripps/UCSF 2004
> -------------------------------------------------------
>
> | Run on 07/24/2006 at 15:56:44
> [-O]verwriting output
>
> File Assignments:
> | MDIN: 2b0k_wat_min1.in
> | MDOUT: 2b0k_wat_min1.out
> |INPCRD: 2b0k.inpcrd
> | PARM: 2b0k.prmtop
> |RESTRT: 2b0k_wat_min1.rst
> | REFC: 2b0k.inpcrd
> | MDVEL: mdvel
> | MDEN: mden
> | MDCRD: mdcrd
> |MDINFO: mdinfo
> |INPDIP: inpdip
> |RSTDIP: rstdip
>
>
> Here is the input file:
>
> 2b0k solute minimization: dnaligand is fixed
> &cntrl
>
> ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
> ntpr = 10, ntwx = 0, ntwv = 0, ntwe = 0,
> ioutfm = 0,
>
> ntf = 1, ntb = 2, dielc = 1.0,
> cut = 9.0,
> scnb = 2.0, scee = 1.2,
>
> ipol = 0,
>
> ibelly = 0, ntr = 1,
>
> imin = 1,
> maxcyc = 1000,
> ncyc = 5000,
> ntmin = 1, dx0 = 0.1, drms = 0.0001,
>
> nstlim = 10000,
> nscm = 0,
> t = 0.0, dt = 0.002
>
> temp0 = 300.0, tempi = 300.0,
> ig = 32544,
> ntt = 0,
> tautp = 0.2,
> vlimit = 20.0,
>
> ntp = 1, pres0 = 1.0, comp = 44.6,
> taup = 0.2,
>
> ntc = 1, tol = 0.0005,
>
> jfastw = 0,
>
> ivcap = 0, fcap = 1.5,
>
> /
> Hold the DNAligand fixed
> 500.0
> ATOM 1 888
> END
> END
>
>
>
> ----------------------------------------------------------------------
> ----------
> 1. RESOURCE USE:
> ----------------------------------------------------------------------
> ----------
>
> | Flags:
> getting new box info from bottom of inpcrd
> | peek_ewald_inpcrd: Box info found
> |Largest sphere to fit in unit cell has radius = 23.918
> | New format PARM file being parsed.
> | Version = 1.000 Date = 07/09/06 Time = 17:44:44
> NATOM = 12948 NTYPES = 18 NBONH = 12415 MBONA = 574
> NTHETH = 676 MTHETA = 879 NPHIH = 1302 MPHIA = 1531
> NHPARM = 0 NPARM = 0 NNB = 20629 NRES = 4086
> NBONA = 574 NTHETA = 879 NPHIA = 1531 NUMBND = 58
> NUMANG = 107 NPTRA = 46 NATYP = 38 NPHB = 1
> IFBOX = 2 NMXRS = 47 IFCAP = 0 NEXTRA = 0
> NCOPY = 0
>
>
> | Memory Use Allocated
> | Real 1140056
> | Hollerith 81776
> | Integer 871577
> | Max Pairs 5744596
> | Max Rstack 835050
> | Max Istack 64740
> | Total 41847 kbytes
> | Duplicated 0 dihedrals
> | Duplicated 0 dihedrals
>
> BOX TYPE: TRUNCATED OCTAHEDRON
>
> ----------------------------------------------------------------------
> ----------
> 2. CONTROL DATA FOR THE RUN
> ----------------------------------------------------------------------
> ----------
>
>
>
> 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 = 10, 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 = 2, igb = 0,
> nsnb = 25
> ipol = 0, gbsa = 0, iesp = 0
> dielc = 1.00000, cut = 9.00000, intdiel = 1.00000
> scnb = 2.00000, scee = 1.20000
>
> Frozen or restrained atoms:
> ibelly = 0, ntr = 1
>
> Energy minimization:
> maxcyc = 1000, ncyc = 5000, ntmin = 1
> dx0 = 0.10000, drms = 0.00010
>
> Ewald parameters:
> verbose = 0, ew_type = 0, nbflag = 1,
> use_pme = 1
> vdwmeth = 1, eedmeth = 1, netfrc = 1
> Box X = 58.587 Box Y = 58.587 Box Z = 58.587
> Alpha = 109.471 Beta = 109.471 Gamma = 109.471
> NFFT1 = 60 NFFT2 = 60 NFFT3 = 60
> Cutoff= 9.000 Tol =0.100E-04
> Ewald Coefficient = 0.30768
> Interpolation order = 4
>
> LOADING THE CONSTRAINED ATOMS AS GROUPS
>
>
> 5. REFERENCE ATOM COORDINATES
>
>
> ----- READING GROUP 1; TITLE:
> Hold the DNAligand fixed
>
> GROUP 1 HAS HARMONIC CONSTRAINTS 500.00000
> GROUP 1 CONSISTS OF ATOMS -
>
> 1 TO 888
> Number of atoms in this group = 888
> ----- END OF GROUP READ -----
>
> ----------------------------------------------------------------------
> ----------
> 3. ATOMIC COORDINATES AND VELOCITIES
> ----------------------------------------------------------------------
> ----------
>
>
> begin time read from input coords = 0.000 ps
>
> Number of triangulated 3-point waters found: 4041
>
> Sum of charges from parm topology file = -1.99999986
> Assuming uniform neutralizing plasma
>
> ----------------------------------------------------------------------
> ----------
> 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 = 0.2738E-14 at 2.422500
> | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
> ---------------------------------------------------
> | Local SIZE OF NONBOND LIST = 3015590
> | TOTAL SIZE OF NONBOND LIST = 3015590
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 1 -2.2948E+04 6.5158E+02 6.0034E+04 O
> 7087
>
> BOND = 64.5456 ANGLE = 627.3743 DIHED
> = 583.2835
> VDWAALS = 18873.2458 EEL = -40312.3006 HBOND
> = 0.0000
> 1-4 VDW = 250.3200 1-4 EEL = -3034.6966 RESTRAINT
> = 0.0000
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 10 -4.0692E+04 3.9611E+00 6.0829E+01 O
> 10234
>
> BOND = 1377.2316 ANGLE = 467.9944 DIHED
> = 583.4410
> VDWAALS = 3356.3400 EEL = -43816.8469 HBOND
> = 0.0000
> 1-4 VDW = 242.1996 1-4 EEL = -3059.4162 RESTRAINT
> = 157.1063
> EAMBER = -40849.0565
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 20 -4.3284E+04 5.3208E+00 1.4308E+02
> O2 625
>
> BOND = 1872.1852 ANGLE = 461.1433 DIHED
> = 583.9619
> VDWAALS = 3330.1576 EEL = -46923.3138 HBOND
> = 0.0000
> 1-4 VDW = 244.7635 1-4 EEL = -3060.5279 RESTRAINT
> = 207.8740
> EAMBER = -43491.6301
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 30 -4.4099E+04 7.0088E+00 4.0183E+02
> C3 797
>
> BOND = 2069.9330 ANGLE = 486.4944 DIHED
> = 583.3616
> VDWAALS = 3402.9487 EEL = -48067.3603 HBOND
> = 0.0000
> 1-4 VDW = 245.5773 1-4 EEL = -3060.0920 RESTRAINT
> = 239.8870
> EAMBER = -44339.1374
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 40 -4.4914E+04 1.8894E+00 4.3970E+01
> O2 625
>
> BOND = 2345.0000 ANGLE = 455.4846 DIHED
> = 584.3447
> VDWAALS = 3443.3174 EEL = -49146.4729 HBOND
> = 0.0000
> 1-4 VDW = 240.7097 1-4 EEL = -3061.8937 RESTRAINT
> = 225.7378
> EAMBER = -45139.5103
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 50 -4.5409E+04 2.6009E+00 1.0320E+02
> C4 620
>
> BOND = 2449.4843 ANGLE = 456.5330 DIHED
> = 584.3314
> VDWAALS = 3511.5590 EEL = -49821.1882 HBOND
> = 0.0000
> 1-4 VDW = 240.4168 1-4 EEL = -3061.6566 RESTRAINT
> = 231.5348
> EAMBER = -45640.5203
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 60 -4.5779E+04 3.5312E+00 2.2622E+02
> C4 620
>
> BOND = 2473.6978 ANGLE = 462.2679 DIHED
> = 584.4827
> VDWAALS = 3580.0520 EEL = -50302.2672 HBOND
> = 0.0000
> 1-4 VDW = 240.3568 1-4 EEL = -3061.6781 RESTRAINT
> = 244.4757
> EAMBER = -46023.0881
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 70 -4.6098E+04 3.9841E+00 2.7074E+02
> C4 620
>
> BOND = 2433.1134 ANGLE = 467.1572 DIHED
> = 583.8539
> VDWAALS = 3651.8902 EEL = -50646.4886 HBOND
> = 0.0000
> 1-4 VDW = 241.4860 1-4 EEL = -3061.2182 RESTRAINT
> = 232.6974
> EAMBER = -46330.2061
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 80 -4.6326E+04 4.4935E+00 3.0052E+02
> C4 620
>
> BOND = 2438.7054 ANGLE = 470.9375 DIHED
> = 583.6762
> VDWAALS = 3711.8066 EEL = -50944.3379 HBOND
> = 0.0000
> 1-4 VDW = 242.2791 1-4 EEL = -3061.0577 RESTRAINT
> = 231.5173
> EAMBER = -46557.9908
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 90 -4.6624E+04 1.0586E+00 2.3356E+01
> C4 620
>
> BOND = 2421.0226 ANGLE = 456.0444 DIHED
> = 583.9837
> VDWAALS = 3763.0463 EEL = -51240.4934 HBOND
> = 0.0000
> 1-4 VDW = 241.2450 1-4 EEL = -3061.6074 RESTRAINT
> = 212.9551
> EAMBER = -46836.7588
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 100 -4.6834E+04 2.1245E+00 1.3144E+02
> C5 615
>
> BOND = 2458.2399 ANGLE = 458.0952 DIHED
> = 584.0760
> VDWAALS = 3825.3878 EEL = -51555.0658 HBOND
> = 0.0000
> 1-4 VDW = 241.1414 1-4 EEL = -3061.8020 RESTRAINT
> = 215.5536
> EAMBER = -47049.9275
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 110 -4.7014E+04 2.3695E+00 1.5135E+02
> C5 615
>
> BOND = 2483.1772 ANGLE = 458.8546 DIHED
> = 584.1117
> VDWAALS = 3882.0407 EEL = -51818.1674 HBOND
> = 0.0000
> 1-4 VDW = 241.1491 1-4 EEL = -3061.7273 RESTRAINT
> = 216.8811
> EAMBER = -47230.5614
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 120 -4.7194E+04 2.3975E+00 1.5312E+02
> C5 615
>
> BOND = 2505.4245 ANGLE = 458.7512 DIHED
> = 584.0914
> VDWAALS = 3942.5157 EEL = -52081.5841 HBOND
> = 0.0000
> 1-4 VDW = 241.1798 1-4 EEL = -3061.6439 RESTRAINT
> = 217.2369
> EAMBER = -47411.2654
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 130 -4.7355E+04 2.8794E+00 1.8206E+02
> C5 615
>
> BOND = 2534.5274 ANGLE = 460.4811 DIHED
> = 584.1037
> VDWAALS = 4004.1989 EEL = -52337.6764 HBOND
> = 0.0000
> 1-4 VDW = 241.4189 1-4 EEL = -3061.7842 RESTRAINT
> = 219.4450
> EAMBER = -47574.7306
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 140 -4.7503E+04 2.7715E+00 1.6005E+02
> C5 615
>
> BOND = 2550.7809 ANGLE = 460.3327 DIHED
> = 584.0688
> VDWAALS = 4059.8795 EEL = -52556.5286 HBOND
> = 0.0000
> 1-4 VDW = 241.3238 1-4 EEL = -3061.8845 RESTRAINT
> = 218.6621
> EAMBER = -47722.0274
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 150 -4.7631E+04 3.1073E+00 1.8424E+02
> C5 615
>
> BOND = 2573.7284 ANGLE = 461.8572 DIHED
> = 584.0966
> VDWAALS = 4114.3529 EEL = -52765.1094 HBOND
> = 0.0000
> 1-4 VDW = 241.1314 1-4 EEL = -3061.8981 RESTRAINT
> = 220.4179
> EAMBER = -47851.8411
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 160 -4.7806E+04 9.4582E-01 3.2261E+01
> C6 300
>
> BOND = 2562.8096 ANGLE = 456.1964 DIHED
> = 583.8834
> VDWAALS = 4175.0570 EEL = -52977.0783 HBOND
> = 0.0000
> 1-4 VDW = 241.2438 1-4 EEL = -3061.2232 RESTRAINT
> = 212.7433
> EAMBER = -48019.1113
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 170 -4.7926E+04 7.8403E-01 1.3290E+01
> C6 300
>
> BOND = 2578.5412 ANGLE = 455.9402 DIHED
> = 583.9034
> VDWAALS = 4227.5678 EEL = -53164.6263 HBOND
> = 0.0000
> 1-4 VDW = 241.2494 1-4 EEL = -3061.2815 RESTRAINT
> = 212.4694
> EAMBER = -48138.7058
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 180 -4.8053E+04 1.3855E+00 6.6207E+01
> C6 300
>
> BOND = 2598.7330 ANGLE = 457.0187 DIHED
> = 583.9004
> VDWAALS = 4289.5194 EEL = -53377.0754 HBOND
> = 0.0000
> 1-4 VDW = 241.2724 1-4 EEL = -3061.0897 RESTRAINT
> = 214.3591
> EAMBER = -48267.7210
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 190 -4.8169E+04 9.8709E-01 3.7567E+01
> C6 300
>
> BOND = 2612.8889 ANGLE = 456.2393 DIHED
> = 583.9178
> VDWAALS = 4343.2818 EEL = -53558.7034 HBOND
> = 0.0000
> 1-4 VDW = 241.2266 1-4 EEL = -3061.1964 RESTRAINT
> = 213.2026
> EAMBER = -48382.3455
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 200 -4.8283E+04 1.1756E+00 5.6366E+01
> C8 296
>
> BOND = 2630.6857 ANGLE = 456.4777 DIHED
> = 583.9493
> VDWAALS = 4401.1243 EEL = -53748.6588 HBOND
> = 0.0000
> 1-4 VDW = 241.1173 1-4 EEL = -3061.1878 RESTRAINT
> = 213.9513
> EAMBER = -48496.4922
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 210 -4.8382E+04 1.7738E+00 1.0633E+02
> C8 296
>
> BOND = 2651.4567 ANGLE = 457.7436 DIHED
> = 583.9920
> VDWAALS = 4457.4956 EEL = -53929.2109 HBOND
> = 0.0000
> 1-4 VDW = 240.8897 1-4 EEL = -3061.1411 RESTRAINT
> = 216.3164
> EAMBER = -48598.7745
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 220 -4.8491E+04 1.9626E+00 1.2662E+02
> C8 296
>
> BOND = 2669.5034 ANGLE = 458.3558 DIHED
> = 583.9134
> VDWAALS = 4518.3730 EEL = -54117.0414 HBOND
> = 0.0000
> 1-4 VDW = 240.6917 1-4 EEL = -3061.0524 RESTRAINT
> = 216.2753
> EAMBER = -48707.2565
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 230 -4.8586E+04 2.0725E+00 1.3928E+02
> C8 296
>
> BOND = 2685.2644 ANGLE = 458.7098 DIHED
> = 583.9013
> VDWAALS = 4572.5906 EEL = -54282.8277 HBOND
> = 0.0000
> 1-4 VDW = 240.6689 1-4 EEL = -3061.0084 RESTRAINT
> = 216.6676
> EAMBER = -48802.7012
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 240 -4.8685E+04 2.1727E+00 1.4308E+02
> C8 296
>
> BOND = 2701.8586 ANGLE = 459.0187 DIHED
> = 583.8976
> VDWAALS = 4630.3271 EEL = -54456.6855 HBOND
> = 0.0000
> 1-4 VDW = 240.5518 1-4 EEL = -3060.9788 RESTRAINT
> = 217.2720
> EAMBER = -48902.0105
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 250 -4.8768E+04 2.4039E+00 1.5902E+02
> C8 296
>
> BOND = 2718.2617 ANGLE = 459.8009 DIHED
> = 583.8964
> VDWAALS = 4682.2451 EEL = -54610.0244 HBOND
> = 0.0000
> 1-4 VDW = 240.4947 1-4 EEL = -3060.9282 RESTRAINT
> = 218.4865
> EAMBER = -48986.2538
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 260 -4.8884E+04 7.3443E-01 2.7514E+01
> C8 296
>
> BOND = 2719.2252 ANGLE = 455.9729 DIHED
> = 583.8918
> VDWAALS = 4737.6242 EEL = -54772.7983 HBOND
> = 0.0000
> 1-4 VDW = 241.4770 1-4 EEL = -3061.4271 RESTRAINT
> = 211.6827
> EAMBER = -49096.0344
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 270 -4.8935E+04 2.7739E+00 1.8891E+02
> C8 296
>
> BOND = 2751.3606 ANGLE = 461.4046 DIHED
> = 583.8998
> VDWAALS = 4789.4821 EEL = -54921.5809 HBOND
> = 0.0000
> 1-4 VDW = 240.2378 1-4 EEL = -3060.7901 RESTRAINT
> = 221.3550
> EAMBER = -49155.9860
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 280 -4.9050E+04 7.4581E-01 3.1213E+01
> N9 295
>
> BOND = 2745.6825 ANGLE = 455.9988 DIHED
> = 583.8902
> VDWAALS = 4841.0089 EEL = -55067.9439 HBOND
> = 0.0000
> 1-4 VDW = 241.5184 1-4 EEL = -3061.4454 RESTRAINT
> = 211.5532
> EAMBER = -49261.2905
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 290 -4.9126E+04 1.3145E+00 7.8374E+01
> N9 295
>
> BOND = 2762.1319 ANGLE = 456.9752 DIHED
> = 583.8883
> VDWAALS = 4893.5050 EEL = -55214.6963 HBOND
> = 0.0000
> 1-4 VDW = 241.9572 1-4 EEL = -3061.6121 RESTRAINT
> = 212.3216
> EAMBER = -49337.8508
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 300 -4.9207E+04 8.8538E-01 4.5249E+01
> N9 295
>
> BOND = 2772.0968 ANGLE = 456.1852 DIHED
> = 583.8859
> VDWAALS = 4943.7921 EEL = -55354.5189 HBOND
> = 0.0000
> 1-4 VDW = 241.6848 1-4 EEL = -3061.4982 RESTRAINT
> = 211.4478
> EAMBER = -49418.3723
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 310 -4.9281E+04 9.1005E-01 4.7193E+01
> N9 295
>
> BOND = 2784.4597 ANGLE = 456.2107 DIHED
> = 583.8830
> VDWAALS = 4993.1017 EEL = -55490.1166 HBOND
> = 0.0000
> 1-4 VDW = 241.7220 1-4 EEL = -3061.5022 RESTRAINT
> = 211.3570
> EAMBER = -49492.2416
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 320 -4.9345E+04 1.6753E+00 1.0050E+02
> N9 295
>
> BOND = 2802.1020 ANGLE = 457.7378 DIHED
> = 583.8768
> VDWAALS = 5043.1790 EEL = -55625.2896 HBOND
> = 0.0000
> 1-4 VDW = 242.3332 1-4 EEL = -3061.6667 RESTRAINT
> = 212.6969
> EAMBER = -49557.7276
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 330 -4.9412E+04 1.7233E+00 1.0120E+02
> N9 295
>
> BOND = 2813.8376 ANGLE = 457.8669 DIHED
> = 583.8764
> VDWAALS = 5089.6550 EEL = -55750.7724 HBOND
> = 0.0000
> 1-4 VDW = 242.3528 1-4 EEL = -3061.6992 RESTRAINT
> = 212.7338
> EAMBER = -49624.8830
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 340 -4.9494E+04 5.4645E-01 1.1673E+01
> C6 300
>
> BOND = 2818.5188 ANGLE = 455.7861 DIHED
> = 583.9013
> VDWAALS = 5136.1774 EEL = -55879.6665 HBOND
> = 0.0000
> 1-4 VDW = 241.1407 1-4 EEL = -3061.3384 RESTRAINT
> = 211.8233
> EAMBER = -49705.4807
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 350 -4.9564E+04 5.6416E-01 1.9244E+01
> C6 300
>
> BOND = 2830.5668 ANGLE = 455.7910 DIHED
> = 583.9120
> VDWAALS = 5184.9956 EEL = -56010.6578 HBOND
> = 0.0000
> 1-4 VDW = 241.0924 1-4 EEL = -3061.3413 RESTRAINT
> = 212.0041
> EAMBER = -49775.6413
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 360 -4.9630E+04 6.2235E-01 3.2354E+01
> C6 300
>
> BOND = 2842.3092 ANGLE = 455.8406 DIHED
> = 583.9202
> VDWAALS = 5231.9656 EEL = -56136.0849 HBOND
> = 0.0000
> 1-4 VDW = 241.0136 1-4 EEL = -3061.3451 RESTRAINT
> = 212.3142
> EAMBER = -49842.3808
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 370 -4.9692E+04 5.1800E-01 1.2004E+01
> C6 300
>
> BOND = 2852.5324 ANGLE = 455.7460 DIHED
> = 583.9111
> VDWAALS = 5275.7845 EEL = -56251.7745 HBOND
> = 0.0000
> 1-4 VDW = 241.1714 1-4 EEL = -3061.3662 RESTRAINT
> = 211.7676
> EAMBER = -49903.9952
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 380 -4.9756E+04 5.2606E-01 1.8063E+01
> C6 300
>
> BOND = 2863.6972 ANGLE = 455.7524 DIHED
> = 583.9133
> VDWAALS = 5321.4807 EEL = -56372.5642 HBOND
> = 0.0000
> 1-4 VDW = 241.1455 1-4 EEL = -3061.3851 RESTRAINT
> = 211.8159
> EAMBER = -49967.9602
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 390 -4.9817E+04 5.3960E-01 2.3763E+01
> C6 300
>
> BOND = 2874.4726 ANGLE = 455.7557 DIHED
> = 583.9169
> VDWAALS = 5365.6113 EEL = -56488.6819 HBOND
> = 0.0000
> 1-4 VDW = 241.1297 1-4 EEL = -3061.3901 RESTRAINT
> = 211.8898
> EAMBER = -50029.1858
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 400 -4.9874E+04 5.4872E-01 2.3437E+01
> C6 300
>
> BOND = 2884.5288 ANGLE = 455.8308 DIHED
> = 583.9162
> VDWAALS = 5406.9116 EEL = -56597.0892 HBOND
> = 0.0000
> 1-4 VDW = 241.0859 1-4 EEL = -3061.4246 RESTRAINT
> = 211.9111
> EAMBER = -50086.2405
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 410 -4.9931E+04 1.2141E+00 1.1997E+02
> C6 300
>
> BOND = 2899.2676 ANGLE = 456.4411 DIHED
> = 583.9370
> VDWAALS = 5452.4899 EEL = -56716.3128 HBOND
> = 0.0000
> 1-4 VDW = 240.7816 1-4 EEL = -3061.5387 RESTRAINT
> = 213.8513
> EAMBER = -50144.9343
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 420 -4.9984E+04 1.4095E+00 1.3142E+02
> C6 300
>
> BOND = 2910.7394 ANGLE = 457.0349 DIHED
> = 583.9541
> VDWAALS = 5493.3205 EEL = -56822.9159 HBOND
> = 0.0000
> 1-4 VDW = 240.5376 1-4 EEL = -3061.7002 RESTRAINT
> = 214.9181
> EAMBER = -50199.0295
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 430 -5.0039E+04 1.5389E+00 1.2012E+02
> C6 300
>
> BOND = 2921.7786 ANGLE = 457.5355 DIHED
> = 583.9636
> VDWAALS = 5534.9515 EEL = -56931.0327 HBOND
> = 0.0000
> 1-4 VDW = 240.4632 1-4 EEL = -3061.8079 RESTRAINT
> = 215.3652
> EAMBER = -50254.1481
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 440 -5.0089E+04 1.7956E+00 1.2291E+02
> C6 300
>
> BOND = 2933.7634 ANGLE = 458.3943 DIHED
> = 583.9702
> VDWAALS = 5575.2997 EEL = -57035.3804 HBOND
> = 0.0000
> 1-4 VDW = 240.3431 1-4 EEL = -3061.9439 RESTRAINT
> = 216.3442
> EAMBER = -50305.5536
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 450 -5.0140E+04 1.7736E+00 1.6841E+02
> C6 300
>
> BOND = 2942.3674 ANGLE = 457.2445 DIHED
> = 583.9256
> VDWAALS = 5612.4287 EEL = -57130.1433 HBOND
> = 0.0000
> 1-4 VDW = 240.9881 1-4 EEL = -3061.5689 RESTRAINT
> = 215.0738
> EAMBER = -50354.7580
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 460 -5.0188E+04 1.9285E+00 1.9067E+02
> C6 300
>
> BOND = 2953.4193 ANGLE = 457.6015 DIHED
> = 583.9349
> VDWAALS = 5650.7054 EEL = -57228.7357 HBOND
> = 0.0000
> 1-4 VDW = 240.8989 1-4 EEL = -3061.6474 RESTRAINT
> = 215.9904
> EAMBER = -50403.8231
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 470 -5.0236E+04 1.9043E+00 2.0183E+02
> C6 300
>
> BOND = 2962.4014 ANGLE = 457.9321 DIHED
> = 583.9534
> VDWAALS = 5687.1970 EEL = -57322.5451 HBOND
> = 0.0000
> 1-4 VDW = 240.5482 1-4 EEL = -3061.8862 RESTRAINT
> = 216.6609
> EAMBER = -50452.3991
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 480 -5.0282E+04 2.0417E+00 1.9658E+02
> C6 300
>
> BOND = 2973.0582 ANGLE = 458.6756 DIHED
> = 583.9635
> VDWAALS = 5724.7029 EEL = -57418.6157 HBOND
> = 0.0000
> 1-4 VDW = 240.3447 1-4 EEL = -3062.0687 RESTRAINT
> = 217.5375
> EAMBER = -50499.9394
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 490 -5.0352E+04 5.4906E-01 3.1482E+01
> C6 300
>
> BOND = 2970.4211 ANGLE = 455.7199 DIHED
> = 583.8900
> VDWAALS = 5762.6817 EEL = -57516.2481 HBOND
> = 0.0000
> 1-4 VDW = 241.3946 1-4 EEL = -3061.2091 RESTRAINT
> = 211.4072
> EAMBER = -50563.3499
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 500 -5.0399E+04 9.6777E-01 8.1079E+01
> C6 300
>
> BOND = 2981.5285 ANGLE = 455.9766 DIHED
> = 583.8726
> VDWAALS = 5800.7849 EEL = -57613.4380 HBOND
> = 0.0000
> 1-4 VDW = 241.6477 1-4 EEL = -3061.0022 RESTRAINT
> = 212.0066
> EAMBER = -50610.6299
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 510 -5.0449E+04 6.3557E-01 4.2193E+01
> C6 300
>
> BOND = 2988.6868 ANGLE = 455.7500 DIHED
> = 583.8838
> VDWAALS = 5837.3242 EEL = -57706.3933 HBOND
> = 0.0000
> 1-4 VDW = 241.4226 1-4 EEL = -3061.1867 RESTRAINT
> = 211.4562
> EAMBER = -50660.5126
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 520 -5.0495E+04 7.5815E-01 5.9335E+01
> C6 300
>
> BOND = 2997.8619 ANGLE = 455.8856 DIHED
> = 583.8818
> VDWAALS = 5873.2670 EEL = -57797.9439 HBOND
> = 0.0000
> 1-4 VDW = 241.4344 1-4 EEL = -3061.1649 RESTRAINT
> = 211.6530
> EAMBER = -50706.7781
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 530 -5.0534E+04 1.3116E+00 7.8964E+01
> C6 300
>
> BOND = 3008.9636 ANGLE = 456.5556 DIHED
> = 583.8530
> VDWAALS = 5907.1992 EEL = -57884.0472 HBOND
> = 0.0000
> 1-4 VDW = 241.9364 1-4 EEL = -3060.7940 RESTRAINT
> = 212.5143
> EAMBER = -50746.3335
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 540 -5.0576E+04 1.3362E+00 8.0067E+01
> C6 300
>
> BOND = 3017.2521 ANGLE = 456.4779 DIHED
> = 583.8525
> VDWAALS = 5940.2840 EEL = -57968.0008 HBOND
> = 0.0000
> 1-4 VDW = 241.9247 1-4 EEL = -3060.8174 RESTRAINT
> = 212.6471
> EAMBER = -50789.0270
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 550 -5.0624E+04 4.4771E-01 1.6702E+01
> C6 300
>
> BOND = 3020.1160 ANGLE = 455.7562 DIHED
> = 583.9045
> VDWAALS = 5971.0119 EEL = -58046.0612 HBOND
> = 0.0000
> 1-4 VDW = 241.1615 1-4 EEL = -3061.3900 RESTRAINT
> = 211.4739
> EAMBER = -50835.5010
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 560 -5.0666E+04 4.7123E-01 2.1440E+01
> C6 300
>
> BOND = 3027.9902 ANGLE = 455.7923 DIHED
> = 583.9063
> VDWAALS = 6003.5432 EEL = -58128.5894 HBOND
> = 0.0000
> 1-4 VDW = 241.1302 1-4 EEL = -3061.4141 RESTRAINT
> = 211.5302
> EAMBER = -50877.6415
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 570 -5.0706E+04 4.9357E-01 2.7756E+01
> C6 300
>
> BOND = 3035.5084 ANGLE = 455.7979 DIHED
> = 583.9060
> VDWAALS = 6034.6008 EEL = -58207.2897 HBOND
> = 0.0000
> 1-4 VDW = 241.1185 1-4 EEL = -3061.4288 RESTRAINT
> = 211.5467
> EAMBER = -50917.7868
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 580 -5.0745E+04 4.3423E-01 1.6006E+01
> C6 300
>
> BOND = 3042.4982 ANGLE = 455.7390 DIHED
> = 583.9014
> VDWAALS = 6064.3627 EEL = -58282.7334 HBOND
> = 0.0000
> 1-4 VDW = 241.1716 1-4 EEL = -3061.3791 RESTRAINT
> = 211.4169
> EAMBER = -50956.4396
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 590 -5.0786E+04 6.6715E-01 5.2798E+01
> C6 300
>
> BOND = 3051.0730 ANGLE = 455.9540 DIHED
> = 583.9118
> VDWAALS = 6096.9144 EEL = -58365.1790 HBOND
> = 0.0000
> 1-4 VDW = 241.0261 1-4 EEL = -3061.5137 RESTRAINT
> = 211.8716
> EAMBER = -50997.8134
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 600 -5.0823E+04 8.0548E-01 6.2655E+01
> C6 300
>
> BOND = 3058.7998 ANGLE = 456.1936 DIHED
> = 583.9174
> VDWAALS = 6126.6099 EEL = -58440.3887 HBOND
> = 0.0000
> 1-4 VDW = 240.9186 1-4 EEL = -3061.6027 RESTRAINT
> = 212.2121
> EAMBER = -51035.5522
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 610 -5.0860E+04 9.0929E-01 8.2167E+01
> C6 300
>
> BOND = 3066.3518 ANGLE = 456.2127 DIHED
> = 583.9169
> VDWAALS = 6155.7738 EEL = -58514.1288 HBOND
> = 0.0000
> 1-4 VDW = 240.9303 1-4 EEL = -3061.6094 RESTRAINT
> = 212.3999
> EAMBER = -51072.5529
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 620 -5.0897E+04 9.7303E-01 7.8794E+01
> C6 300
>
> BOND = 3073.6433 ANGLE = 456.4176 DIHED
> = 583.9202
> VDWAALS = 6184.3740 EEL = -58586.6896 HBOND
> = 0.0000
> 1-4 VDW = 240.8462 1-4 EEL = -3061.6669 RESTRAINT
> = 212.6367
> EAMBER = -51109.1553
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 630 -5.0936E+04 8.0964E-01 5.6523E+01
> C6 300
>
> BOND = 3079.7992 ANGLE = 456.2332 DIHED
> = 583.9147
> VDWAALS = 6213.8381 EEL = -58661.4738 HBOND
> = 0.0000
> 1-4 VDW = 240.9014 1-4 EEL = -3061.5963 RESTRAINT
> = 212.2216
> EAMBER = -51148.3835
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 640 -5.0971E+04 1.1383E+00 1.0575E+02
> C6 300
>
> BOND = 3088.8050 ANGLE = 456.6479 DIHED
> = 583.9220
> VDWAALS = 6243.4756 EEL = -58736.1497 HBOND
> = 0.0000
> 1-4 VDW = 240.7530 1-4 EEL = -3061.7592 RESTRAINT
> = 213.1291
> EAMBER = -51184.3053
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 650 -5.1007E+04 1.1970E+00 1.0497E+02
> C6 300
>
> BOND = 3096.0377 ANGLE = 456.7261 DIHED
> = 583.9250
> VDWAALS = 6271.5150 EEL = -58807.4977 HBOND
> = 0.0000
> 1-4 VDW = 240.7594 1-4 EEL = -3061.7388 RESTRAINT
> = 213.3627
> EAMBER = -51220.2733
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 660 -5.1042E+04 1.3045E+00 1.1865E+02
> C6 300
>
> BOND = 3103.5516 ANGLE = 456.9636 DIHED
> = 583.9283
> VDWAALS = 6299.7470 EEL = -58878.9844 HBOND
> = 0.0000
> 1-4 VDW = 240.6960 1-4 EEL = -3061.8178 RESTRAINT
> = 213.7771
> EAMBER = -51255.9157
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 670 -5.1086E+04 4.2457E-01 1.7155E+01
> C6 300
>
> BOND = 3105.6941 ANGLE = 455.6598 DIHED
> = 583.8833
> VDWAALS = 6327.4734 EEL = -58949.8886 HBOND
> = 0.0000
> 1-4 VDW = 241.3126 1-4 EEL = -3061.2299 RESTRAINT
> = 211.2007
> EAMBER = -51297.0953
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 680 -5.1111E+04 1.4952E+00 1.2582E+02
> C6 300
>
> BOND = 3118.5748 ANGLE = 457.4370 DIHED
> = 583.9571
> VDWAALS = 6355.7005 EEL = -59020.8738 HBOND
> = 0.0000
> 1-4 VDW = 240.5736 1-4 EEL = -3061.8786 RESTRAINT
> = 215.0351
> EAMBER = -51326.5094
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 690 -5.1157E+04 5.2933E-01 3.3927E+01
> C6 300
>
> BOND = 3119.4559 ANGLE = 455.6983 DIHED
> = 583.9069
> VDWAALS = 6383.5427 EEL = -59091.9263 HBOND
> = 0.0000
> 1-4 VDW = 241.4041 1-4 EEL = -3061.1606 RESTRAINT
> = 211.9127
> EAMBER = -51369.0790
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 700 -5.1192E+04 5.9161E-01 4.1788E+01
> C6 300
>
> BOND = 3126.1748 ANGLE = 455.6597 DIHED
> = 583.9035
> VDWAALS = 6410.1911 EEL = -59159.7911 HBOND
> = 0.0000
> 1-4 VDW = 241.4436 1-4 EEL = -3061.1348 RESTRAINT
> = 211.9495
> EAMBER = -51403.5532
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 710 -5.1224E+04 4.0152E-01 1.3762E+01
> C6 300
>
> BOND = 3131.4291 ANGLE = 455.6076 DIHED
> = 583.9157
> VDWAALS = 6434.5589 EEL = -59221.8970 HBOND
> = 0.0000
> 1-4 VDW = 241.3040 1-4 EEL = -3061.2465 RESTRAINT
> = 211.8756
> EAMBER = -51436.3282
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 720 -5.1259E+04 4.8822E-01 2.9830E+01
> C6 300
>
> BOND = 3138.1357 ANGLE = 455.6940 DIHED
> = 583.9070
> VDWAALS = 6461.5034 EEL = -59290.6971 HBOND
> = 0.0000
> 1-4 VDW = 241.3848 1-4 EEL = -3061.1753 RESTRAINT
> = 211.8074
> EAMBER = -51471.2475
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 730 -5.1293E+04 9.4303E-01 7.8885E+01
> C6 300
>
> BOND = 3147.4602 ANGLE = 456.0014 DIHED
> = 583.8966
> VDWAALS = 6489.3098 EEL = -59362.2811 HBOND
> = 0.0000
> 1-4 VDW = 241.7019 1-4 EEL = -3060.9446 RESTRAINT
> = 211.8334
> EAMBER = -51504.8557
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 740 -5.1324E+04 9.5358E-01 7.9279E+01
> C6 300
>
> BOND = 3152.8094 ANGLE = 455.9432 DIHED
> = 583.8817
> VDWAALS = 6513.2851 EEL = -59422.9251 HBOND
> = 0.0000
> 1-4 VDW = 241.6512 1-4 EEL = -3060.9911 RESTRAINT
> = 212.2709
> EAMBER = -51536.3456
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 750 -5.1356E+04 1.1131E+00 9.0825E+01
> C6 300
>
> BOND = 3160.4983 ANGLE = 455.9344 DIHED
> = 583.8774
> VDWAALS = 6539.1315 EEL = -59489.0176 HBOND
> = 0.0000
> 1-4 VDW = 241.7701 1-4 EEL = -3060.9198 RESTRAINT
> = 212.2415
> EAMBER = -51568.7257
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 760 -5.1387E+04 1.2105E+00 9.5329E+01
> C6 300
>
> BOND = 3167.2424 ANGLE = 455.8614 DIHED
> = 583.8763
> VDWAALS = 6563.3041 EEL = -59550.7277 HBOND
> = 0.0000
> 1-4 VDW = 241.8398 1-4 EEL = -3060.9024 RESTRAINT
> = 212.3927
> EAMBER = -51599.5061
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 770 -5.1419E+04 1.2058E+00 9.3902E+01
> C6 300
>
> BOND = 3173.3754 ANGLE = 455.7064 DIHED
> = 583.8829
> VDWAALS = 6587.0778 EEL = -59611.9680 HBOND
> = 0.0000
> 1-4 VDW = 241.9393 1-4 EEL = -3060.8739 RESTRAINT
> = 212.1476
> EAMBER = -51630.8601
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 780 -5.1453E+04 3.5811E-01 5.7297E+00
> C6 300
>
> BOND = 3173.1697 ANGLE = 455.6876 DIHED
> = 583.9234
> VDWAALS = 6608.3184 EEL = -59666.0077 HBOND
> = 0.0000
> 1-4 VDW = 241.1961 1-4 EEL = -3061.3154 RESTRAINT
> = 212.0045
> EAMBER = -51665.0279
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 790 -5.1485E+04 4.2065E-01 1.9886E+01
> C6 300
>
> BOND = 3179.2907 ANGLE = 455.6996 DIHED
> = 583.9350
> VDWAALS = 6632.5910 EEL = -59728.1759 HBOND
> = 0.0000
> 1-4 VDW = 241.1354 1-4 EEL = -3061.3590 RESTRAINT
> = 212.2062
> EAMBER = -51696.8832
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 800 -5.1513E+04 3.7241E-01 1.1346E+01
> C6 300
>
> BOND = 3184.4454 ANGLE = 455.6477 DIHED
> = 583.9278
> VDWAALS = 6654.4188 EEL = -59783.7301 HBOND
> = 0.0000
> 1-4 VDW = 241.1807 1-4 EEL = -3061.3291 RESTRAINT
> = 212.0124
> EAMBER = -51725.4389
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 810 -5.1544E+04 5.5128E-01 3.6185E+01
> C6 300
>
> BOND = 3190.8706 ANGLE = 455.7096 DIHED
> = 583.9473
> VDWAALS = 6678.1499 EEL = -59844.5309 HBOND
> = 0.0000
> 1-4 VDW = 241.0791 1-4 EEL = -3061.4064 RESTRAINT
> = 212.4475
> EAMBER = -51756.1809
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 820 -5.1572E+04 6.6652E-01 4.9247E+01
> C6 300
>
> BOND = 3196.2620 ANGLE = 455.9552 DIHED
> = 583.9505
> VDWAALS = 6700.0130 EEL = -59900.1510 HBOND
> = 0.0000
> 1-4 VDW = 240.9771 1-4 EEL = -3061.4624 RESTRAINT
> = 212.8784
> EAMBER = -51784.4557
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 830 -5.1603E+04 5.7695E-01 3.4116E+01
> C6 300
>
> BOND = 3202.2632 ANGLE = 455.5161 DIHED
> = 583.9551
> VDWAALS = 6723.5316 EEL = -59960.4472 HBOND
> = 0.0000
> 1-4 VDW = 241.1528 1-4 EEL = -3061.3779 RESTRAINT
> = 212.3495
> EAMBER = -51815.4063
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 840 -5.1630E+04 7.6930E-01 5.6523E+01
> C6 300
>
> BOND = 3207.7809 ANGLE = 456.0126 DIHED
> = 583.9672
> VDWAALS = 6745.6376 EEL = -60016.6790 HBOND
> = 0.0000
> 1-4 VDW = 240.9481 1-4 EEL = -3061.4736 RESTRAINT
> = 213.3699
> EAMBER = -51843.8063
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 850 -5.1659E+04 1.0193E+00 5.0500E+01
> C6 300
>
> BOND = 3216.0556 ANGLE = 455.4896 DIHED
> = 583.9888
> VDWAALS = 6768.1852 EEL = -60075.3087 HBOND
> = 0.0000
> 1-4 VDW = 241.2850 1-4 EEL = -3061.3280 RESTRAINT
> = 213.1144
> EAMBER = -51871.6324
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 860 -5.1685E+04 1.0552E+00 5.6627E+01
> C3 797
>
> BOND = 3217.0445 ANGLE = 457.5247 DIHED
> = 583.9350
> VDWAALS = 6789.3270 EEL = -60126.2318 HBOND
> = 0.0000
> 1-4 VDW = 240.6639 1-4 EEL = -3061.5712 RESTRAINT
> = 214.5905
> EAMBER = -51899.3079
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 870 -5.1712E+04 1.1179E+00 5.0047E+01
> C3 797
>
> BOND = 3222.8661 ANGLE = 457.5587 DIHED
> = 583.9507
> VDWAALS = 6810.9077 EEL = -60181.5193 HBOND
> = 0.0000
> 1-4 VDW = 240.6611 1-4 EEL = -3061.5518 RESTRAINT
> = 214.8921
> EAMBER = -51927.1268
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 880 -5.1738E+04 1.2509E+00 5.8736E+01
> C3 797
>
> BOND = 3228.1862 ANGLE = 457.9672 DIHED
> = 583.9345
> VDWAALS = 6831.8285 EEL = -60233.7820 HBOND
> = 0.0000
> 1-4 VDW = 240.6175 1-4 EEL = -3061.5919 RESTRAINT
> = 214.9353
> EAMBER = -51952.8401
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 890 -5.1771E+04 3.5931E-01 1.0018E+01
> C6 300
>
> BOND = 3231.7330 ANGLE = 455.5747 DIHED
> = 583.9034
> VDWAALS = 6852.2010 EEL = -60286.1922 HBOND
> = 0.0000
> 1-4 VDW = 241.3038 1-4 EEL = -3061.2504 RESTRAINT
> = 211.4712
> EAMBER = -51982.7266
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 900 -5.1797E+04 3.7152E-01 1.1207E+01
> C6 300
>
> BOND = 3236.5289 ANGLE = 455.5470 DIHED
> = 583.9024
> VDWAALS = 6872.1234 EEL = -60336.5541 HBOND
> = 0.0000
> 1-4 VDW = 241.3255 1-4 EEL = -3061.2412 RESTRAINT
> = 211.4290
> EAMBER = -52008.3682
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 910 -5.1823E+04 3.8081E-01 1.0596E+01
> C6 300
>
> BOND = 3241.3110 ANGLE = 455.5213 DIHED
> = 583.9027
> VDWAALS = 6892.0461 EEL = -60386.9468 HBOND
> = 0.0000
> 1-4 VDW = 241.3401 1-4 EEL = -3061.2355 RESTRAINT
> = 211.4149
> EAMBER = -52034.0612
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 920 -5.1849E+04 3.3725E-01 6.8533E+00
> C6 300
>
> BOND = 3245.7959 ANGLE = 455.6380 DIHED
> = 583.9029
> VDWAALS = 6912.4925 EEL = -60438.2953 HBOND
> = 0.0000
> 1-4 VDW = 241.2636 1-4 EEL = -3061.2705 RESTRAINT
> = 211.5183
> EAMBER = -52060.4729
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 930 -5.1877E+04 4.2861E-01 1.7616E+01
> C6 300
>
> BOND = 3251.0403 ANGLE = 455.7207 DIHED
> = 583.8787
> VDWAALS = 6934.6020 EEL = -60493.4397 HBOND
> = 0.0000
> 1-4 VDW = 241.3390 1-4 EEL = -3061.2341 RESTRAINT
> = 211.1928
> EAMBER = -52088.0932
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 940 -5.1900E+04 8.5019E-01 4.2604E+01
> C6 581
>
> BOND = 3258.5634 ANGLE = 455.3293 DIHED
> = 583.8808
> VDWAALS = 6954.4757 EEL = -60542.2566 HBOND
> = 0.0000
> 1-4 VDW = 241.4042 1-4 EEL = -3061.2755 RESTRAINT
> = 210.3191
> EAMBER = -52109.8787
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 950 -5.1924E+04 7.9910E-01 4.8219E+01
> C6 300
>
> BOND = 3262.3343 ANGLE = 455.4852 DIHED
> = 583.8424
> VDWAALS = 6973.7248 EEL = -60590.0367 HBOND
> = 0.0000
> 1-4 VDW = 241.5520 1-4 EEL = -3061.1890 RESTRAINT
> = 210.1129
> EAMBER = -52134.2871
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 960 -5.1948E+04 8.4764E-01 5.4649E+01
> C6 300
>
> BOND = 3266.5027 ANGLE = 455.7920 DIHED
> = 583.8250
> VDWAALS = 6992.9528 EEL = -60637.9944 HBOND
> = 0.0000
> 1-4 VDW = 241.5950 1-4 EEL = -3061.1560 RESTRAINT
> = 210.3549
> EAMBER = -52158.4829
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 970 -5.1973E+04 9.6750E-01 5.2470E+01
> C6 300
>
> BOND = 3272.1601 ANGLE = 455.6530 DIHED
> = 583.8153
> VDWAALS = 7013.5000 EEL = -60688.2279 HBOND
> = 0.0000
> 1-4 VDW = 241.5756 1-4 EEL = -3061.1968 RESTRAINT
> = 209.8161
> EAMBER = -52182.7207
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 980 -5.1997E+04 3.2151E-01 5.0296E+00
> C6 300
>
> BOND = 3273.0792 ANGLE = 455.6656 DIHED
> = 583.9315
> VDWAALS = 7028.8266 EEL = -60730.3456 HBOND
> = 0.0000
> 1-4 VDW = 241.1812 1-4 EEL = -3061.3033 RESTRAINT
> = 212.1756
> EAMBER = -52208.9648
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 990 -5.2020E+04 3.1256E-01 3.1795E+00 H2
> 10257
>
> BOND = 3277.3251 ANGLE = 455.6358 DIHED
> = 583.9299
> VDWAALS = 7046.9451 EEL = -60775.4314 HBOND
> = 0.0000
> 1-4 VDW = 241.1930 1-4 EEL = -3061.3002 RESTRAINT
> = 212.1015
> EAMBER = -52231.7027
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 1000 -5.2044E+04 3.1141E-01 3.2261E+00 H2
> 10257
>
> BOND = 3281.9618 ANGLE = 455.6059 DIHED
> = 583.9352
> VDWAALS = 7066.4466 EEL = -60824.1539 HBOND
> = 0.0000
> 1-4 VDW = 241.2004 1-4 EEL = -3061.2972 RESTRAINT
> = 212.1800
> EAMBER = -52256.3011
>
>
> Maximum number of minimization cycles reached.
>
>
> FINAL RESULTS
>
>
>
> NSTEP ENERGY RMS GMAX NAME
> NUMBER
> 1000 -5.2044E+04 3.1141E-01 3.2261E+00 H2
> 10257
>
> BOND = 3281.9618 ANGLE = 455.6059 DIHED
> = 583.9352
> VDWAALS = 7066.4466 EEL = -60824.1539 HBOND
> = 0.0000
> 1-4 VDW = 241.2004 1-4 EEL = -3061.2972 RESTRAINT
> = 212.1800
> EAMBER = -52256.3011
>
> ----------------------------------------------------------------------
> ----------
> 5. TIMINGS
> ----------------------------------------------------------------------
> ----------
>
> | Read coords time 0.03 ( 0.01% of Total)
> | Build the list 1.53 (76.75% of List )
> | Other 0.46 (23.25% of List )
> | List time 2.00 ( 0.49% of Nonbo)
> | Short_ene time 300.87 (99.06% of Direc)
> | Other 2.84 ( 0.94% of Direc)
> | Direct Ewald time 303.72 (75.13% of Ewald)
> | Adjust Ewald time 1.96 ( 0.48% of Ewald)
> | Fill Bspline coeffs 3.39 ( 3.46% of Recip)
> | Fill charge grid 11.13 (11.39% of Recip)
> | Scalar sum 29.59 (30.27% of Recip)
> | Grad sum 14.65 (14.99% of Recip)
> | FFT time 38.98 (39.88% of Recip)
> | Other 0.01 ( 0.01% of Recip)
> | Recip Ewald time 97.74 (24.18% of Ewald)
> | Force Adjust 0.33 ( 0.08% of Ewald)
> | Virial junk 0.40 ( 0.10% of Ewald)
> | Start sycnronization 0.12 ( 0.03% of Ewald)
> | Ewald time 404.28 (99.51% of Nonbo)
> | Nonbond force 406.28 (99.34% of Force)
> | Bond/Angle/Dihedral 2.59 ( 0.63% of Force)
> | Other 0.12 ( 0.03% of Force)
> | Force time 409.00 (100.0% of Runmd)
> | Runmd Time 409.00 (99.38% of Total)
> | Other 2.54 ( 0.62% of Total)
> | Total time 411.57 (100.0% of ALL )
>
> | Highest rstack allocated: 822286
> | Highest istack allocated: 12948
> | Job began at 15:56:44.178 on 07/24/2006
> | Setup done at 15:56:44.347 on 07/24/2006
> | Run done at 16:03:35.744 on 07/24/2006
> | wallclock() was called 33016 times
>
>
>
> _____________________________________________________________________
>
>
>
> The perl script:
> #!/usr/bin/perl
>
>
> if ($#ARGV < 0) {
> print " Incorrect usage...\n";
> exit;
> }
>
>
> foreach $i ( 0..$#ARGV ) {
> $filein = $ARGV[$i];
> $checkfile = $filein;
> $checkfile =~ s/\.Z//;
> if ( $filein ne $checkfile ) {
> open(INPUT, "zcat $filein |") ||
> die "Cannot open compressed $filein -- $!\n";
> } else {
> open(INPUT, $filein) || die "Cannot open $filein -- $!\n";
> }
> print "Processing sander output file ($filein)...\n";
> &process_input;
> close(INPUT);
> }
>
> print "Starting output...\n";
> .sortedkeys = sort by_number keys(%TIME);
> .sortedavgkeys = sort by_number keys(%AVG_TIME);
>
> foreach $i ( TEMP, TSOLUTE, TSOLVENT, PRES, EKCMT, ETOT, EKTOT,
> EPTOT, DENSITY, VOLUME ) {
> print "Outputing summary.$i\n";
> open(OUTPUT, "> summary.$i");
> %outarray = eval "\%$i";
> foreach $j ( .sortedkeys ) {
> print OUTPUT "$j ", $outarray{$j}, "\n";
> }
> close (OUTPUT);
>
> print "Outputing summary_avg.$i\n";
> open(OUTPUT, "> summary_avg.$i");
> %outarray = eval "\%AVG_$i";
> foreach $j ( .sortedavgkeys ) {
> print OUTPUT "$j ", $outarray{$j}, "\n";
> }
> close (OUTPUT);
>
> print "Outputing summary_rms.$i\n";
> open(OUTPUT, "> summary_rms.$i");
> %outarray = eval "\%RMS_$i";
> foreach $j ( .sortedavgkeys ) {
> print OUTPUT "$j ", $outarray{$j}, "\n";
> }
> close (OUTPUT);
>
>
> }
>
>
> sub by_number {
> if ($a < $b) {
> -1;
> } elsif ($a == $b) {
> 0;
> } elsif ($a > $b) {
> 1;
> }
> }
>
> sub process_input {
>
> $status = 0;
> $debug = 0;
> while ( <INPUT> ) {
> $string = $_;
>
> print $_ if ( ! /NB-upda/ && $debug );
>
> if (/A V E R A G E S/) {
> $averages = 1;
> ($averages_over) = /.*O V E R.*(\d*).*S T E P S/;
> }
>
> $rms = 1 if (/R M S/);
>
> if (/NSTEP/) {
> ($time, $temp, $pres) =
> /NSTEP =.*TIME.* =(.*\d*\.\d*).*TEMP.* =(.*\d*\.\d*).*PRESS
> = (.*\d*\.\d*)/;
> if ( $debug ) {
> print $_;
> print "time is $time, temp is $temp, pres is $pres\n";
> }
> $_ = <INPUT>;
>
> if (/Etot/) {
> ($etot, $ektot, $eptot) =
> /Etot.*=(.*\d*\.\d*).*EKtot.*=(.*\d*\.\d*).*EPtot.*=(.*
> \d*\.\d*)/;
> if ( $debug ) {
> print $_;
> print "Etot is $etot, ektot is $ektot, eptot is $eptot\n";
> }
> $_ = <INPUT>;
> }
> if (/BOND.*ANGLE.*DIHED/) {
> ($bond, $angle, $dihedral) =
> /BOND.*=(.*\d*\.\d*).*ANGLE.*=(.*\d*\.\d*).*DIHED.*=(.*
> \d*\.\d*)/;
> if ( $debug ) {
> print $_;
> print "bond is $bond, angle is $angle, dihedral is
> $dihedral\n";
> }
> $_ = <INPUT>;
> }
> if (/1-4 NB/) {
> ($nb14, $eel14, $nb) =
> /1-4 NB.*=(.*\d*\.\d*).*1-4 EEL.*=(.*\d*\.
> \d*).*VDWAALS.*=(.*\d*\.\d*)/;
> if ( $debug ) {
> print $_;
> print "nb14 is $nb14, eel14 is $eel14, vdwaals is $nb\n";
> }
> $_ = <INPUT>;
> }
> if (/EELEC/) {
> ($eel, $ehbond, $constraint) =
> /EELEC.*=(.*\d*\.\d*).*EHBOND.*=(.*\d*\.
> \d*).*CONSTRAINT.*=(.*\d*\.\d*)/;
> if ( $debug ) {
> print $_;
> print "eel is $eel, ehbond is $ehbond, constraint is
> $constraint\n";
> }
> $_ = <INPUT>;
> #
> # check to see if EAMBER is in the mdout file
> (present when
> # NTR=1)
> #
> if ( /EAMBER/ ) {
> $_ = <INPUT>;
> }
> }
> if (/EKCMT/) {
> ($ekcmt, $virial, $volume) =
> /EKCMT.*=(.*\d*\.\d*).*VIRIAL.*=(.*\d*\.\d*).*VOLUME.*=
> (.*\d*\.\d*)/;
> if ( $debug ) {
> print $_;
> print "Ekcmt is $ekcmt, virial is $virial, volume is
> $volume\n";
> }
> $_ = <INPUT>;
> }
> if (/T_SOLUTE/) {
> ($tsolute, $tsolvent) =
> /T_SOLUTE =(.*\d*\.\d*).*T_SOLVENT =(.*\d*\.\d*)/;
> if ( $debug ) {
> print $_;
> print "Temp solute is $tsolute, temp solvent is
> $tsolvent\n";
> }
> $_ = <INPUT>;
> }
>
> if (/Density/) {
> ($density) = /.*Density.*=(.*\d*\.\d*)/;
> if ( $debug ) {
> print $_;
> print "Density is $density\n";
> }
> $_ = <INPUT>;
> }
>
> # update arrays
>
> if ( $averages == 1 ) {
> $AVG_TIME{$time} = $time;
> $AVG_TEMP{$time} = $temp;
> $AVG_PRES{$time} = $pres;
> $AVG_ETOT{$time} = $etot;
> $AVG_EKTOT{$time} = $ektot;
> $AVG_EPTOT{$time} = $eptot;
> $AVG_BOND{$time} = $bond;
> $AVG_ANGLE{$time} = $angle;
> $AVG_DIHEDRAL{$time} = $dihedral;
> $AVG_NB14{$time} = $nb14;
> $AVG_EEL14{$time} = $eel14;
> $AVG_NB{$time} = $nb;
> $AVG_EEL{$time} = $eel;
> $AVG_EHBOND{$time} = $ehbond;
> $AVG_CONSTRAINT{$time} = $constraint;
> $AVG_EKCMT{$time} = $ekcmt;
> $AVG_VIRIAL{$time} = $virial;
> $AVG_VOLUME{$time} = $volume;
> $AVG_TSOLUTE{$time} = $tsolute;
> $AVG_TSOLVENT{$time} = $tsolvent;
> $AVG_DENSITY{$time} = $density;
>
> $averages = 0;
> } elsif ( $rms == 1 ) {
> $RMS_TIME{$time} = $time;
> $RMS_TEMP{$time} = $temp;
> $RMS_PRES{$time} = $pres;
> $RMS_ETOT{$time} = $etot;
> $RMS_EKTOT{$time} = $ektot;
> $RMS_EPTOT{$time} = $eptot;
> $RMS_BOND{$time} = $bond;
> $RMS_ANGLE{$time} = $angle;
> $RMS_DIHEDRAL{$time} = $dihedral;
> $RMS_NB14{$time} = $nb14;
> $RMS_EEL14{$time} = $eel14;
> $RMS_NB{$time} = $nb;
> $RMS_EEL{$time} = $eel;
> $RMS_EHBOND{$time} = $ehbond;
> $RMS_CONSTRAINT{$time} = $constraint;
> $RMS_EKCMT{$time} = $ekcmt;
> $RMS_VIRIAL{$time} = $virial;
> $RMS_VOLUME{$time} = $volume;
> $RMS_TSOLUTE{$time} = $tsolute;
> $RMS_TSOLVENT{$time} = $tsolvent;
> $RMS_DENSITY{$time} = $density;
>
> $rms = 0;
> } else {
> $TIME{$time} = $time;
> $TEMP{$time} = $temp;
> $PRES{$time} = $pres;
> $ETOT{$time} = $etot;
> $EKTOT{$time} = $ektot;
> $EPTOT{$time} = $eptot;
> $BOND{$time} = $bond;
> $ANGLE{$time} = $angle;
> $DIHEDRAL{$time} = $dihedral;
> $NB14{$time} = $nb14;
> $EEL14{$time} = $eel14;
> $NB{$time} = $nb;
> $EEL{$time} = $eel;
> $EHBOND{$time} = $ehbond;
> $CONSTRAINT{$time} = $constraint;
> $EKCMT{$time} = $ekcmt;
> $VIRIAL{$time} = $virial;
> $VOLUME{$time} = $volume;
> $TSOLUTE{$time} = $tsolute;
> $TSOLVENT{$time} = $tsolvent;
> $DENSITY{$time} = $density;
> }
>
> }
> }
> }
>
>
> -Prashanth
>
>
> Yahoo! Music Unlimited - Access over 1 million songs. Try it free.
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Received on Wed Jul 26 2006 - 06:07:10 PDT
