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
---------------------------------
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Received on Wed Jul 26 2006 - 06:07:09 PDT
