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
> >
>
>
>
>
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Received on Wed Sep 26 2007 - 06:07:22 PDT
