[gmx-users] modelling a new molecule in OPLS
ANINDITA GAYEN
aninditagayen at yahoo.co.in
Fri Jun 20 14:57:02 CEST 2008
I have built an all atom topology file for "chaps" as i have already
discussed in previous mails, with charges from Gaussian DFT. The current
problem is with the grompp.
The error results that:
processing topology...
Generated 342378 of the 342378 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 342288 of the 342378 1-4 parameter combinations
WARNING 1 [file "now1opls.itp", line 317]:
No default Bond types, using zeroes
WARNING 2 [file "now1opls.itp", line 320]:
No default Bond types, using zeroes
WARNING 3 [file "now1opls.itp", line 321]:
No default Bond types, using zeroes
WARNING 4 [file "now1opls.itp", line 322]:
No default Bond types, using zeroes
WARNING 5 [file "now1opls.itp", line 323]:
No default Bond types, using zeroes
WARNING 6 [file "now1opls.itp", line 324]:
No default Bond types, using zeroes
WARNING 7 [file "now1opls.itp", line 325]:
No default Bond types, using zeroes
WARNING 8 [file "now1opls.itp", line 326]:
No default Bond types, using zeroes
WARNING 9 [file "now1opls.itp", line 486]:
No default Angle types, using zeroes
WARNING 10 [file "now1opls.itp", line 487]:
No default Angle types, using zeroes
WARNING 11 [file "now1opls.itp", line 488]:
No default Angle types, using zeroes
WARNING 12 [file "now1opls.itp", line 489]:
No default Angle types, using zeroes
WARNING 13 [file "now1opls.itp", line 490]:
No default Angle types, using zeroes
WARNING 14 [file "now1opls.itp", line 491]:
No default Angle types, using zeroes
WARNING 15 [file "now1opls.itp", line 492]:
No default Angle types, using zeroes
WARNING 16 [file "now1opls.itp", line 607]:
No default Angle types, using zeroes
WARNING 17 [file "now1opls.itp", line 608]:
No default Angle types, using zeroes
WARNING 18 [file "now1opls.itp", line 612]:
No default Improper Dih. types, using zeroes
WARNING 19 [file "now1opls.itp", line 613]:
No default Improper Dih. types, using zeroes
WARNING 20 [file "now1opls.itp", line 614]:
No default Improper Dih. types, using zeroes
WARNING 21 [file "now1opls.itp", line 615]:
No default Improper Dih. types, using zeroes
WARNING 22 [file "now1opls.itp", line 616]:
No default Improper Dih. types, using zeroes
WARNING 23 [file "now1opls.itp", line 617]:
No default Improper Dih. types, using zeroes
WARNING 24 [file "now1opls.itp", line 618]:
No default Improper Dih. types, using zeroes
WARNING 25 [file "now1opls.itp", line 619]:
No default Improper Dih. types, using zeroes
WARNING 26 [file "now1opls.itp", line 620]:
No default Improper Dih. types, using zeroes
WARNING 27 [file "now1opls.itp", line 621]:
No default Improper Dih. types, using zeroes
WARNING 28 [file "now1opls.itp", line 622]:
No default Improper Dih. types, using zeroes
WARNING 29 [file "now1opls.itp", line 623]:
No default Improper Dih. types, using zeroes
WARNING 30 [file "now1opls.itp", line 624]:
No default Improper Dih. types, using zeroes
WARNING 31 [file "now1opls.itp", line 625]:
No default Improper Dih. types, using zeroes
WARNING 32 [file "now1opls.itp", line 626]:
No default Improper Dih. types, using zeroes
WARNING 33 [file "now1opls.itp", line 627]:
No default Improper Dih. types, using zeroes
WARNING 34 [file "now1opls.itp", line 628]:
No default Improper Dih. types, using zeroes
WARNING 35 [file "now1opls.itp", line 629]:
No default Improper Dih. types, using zeroes
WARNING 36 [file "now1opls.itp", line 630]:
No default Improper Dih. types, using zeroes
WARNING 37 [file "now1opls.itp", line 631]:
No default Improper Dih. types, using zeroes
WARNING 38 [file "now1opls.itp", line 632]:
No default Improper Dih. types, using zeroes
WARNING 39 [file "now1opls.itp", line 633]:
No default Improper Dih. types, using zeroes
WARNING 40 [file "now1opls.itp", line 634]:
No default Improper Dih. types, using zeroes
WARNING 41 [file "now1opls.itp", line 635]:
No default Improper Dih. types, using zeroes
WARNING 42 [file "now1opls.itp", line 636]:
No default Improper Dih. types, using zeroes
WARNING 43 [file "now1opls.itp", line 637]:
No default Improper Dih. types, using zeroes
WARNING 44 [file "now1opls.itp", line 638]:
No default Improper Dih. types, using zeroes
WARNING 45 [file "now1opls.itp", line 639]:
No default Improper Dih. types, using zeroes
WARNING 46 [file "now1opls.itp", line 640]:
No default Improper Dih. types, using zeroes
WARNING 47 [file "now1opls.itp", line 641]:
No default Improper Dih. types, using zeroes
WARNING 48 [file "now1opls.itp", line 642]:
No default Improper Dih. types, using zeroes
WARNING 49 [file "now1opls.itp", line 643]:
No default Improper Dih. types, using zeroes
WARNING 50 [file "now1opls.itp", line 644]:
No default Improper Dih. types, using zeroes
WARNING 51 [file "now1opls.itp", line 645]:
No default Improper Dih. types, using zeroes
WARNING 52 [file "now1opls.itp", line 646]:
No default Improper Dih. types, using zeroes
WARNING 53 [file "now1opls.itp", line 647]:
No default Improper Dih. types, using zeroes
WARNING 54 [file "now1opls.itp", line 648]:
No default Improper Dih. types, using zeroes
WARNING 55 [file "now1opls.itp", line 649]:
No default Improper Dih. types, using zeroes
WARNING 56 [file "now1opls.itp", line 650]:
No default Improper Dih. types, using zeroes
WARNING 57 [file "now1opls.itp", line 651]:
No default Improper Dih. types, using zeroes
WARNING 58 [file "now1opls.itp", line 652]:
No default Improper Dih. types, using zeroes
WARNING 59 [file "now1opls.itp", line 653]:
No default Improper Dih. types, using zeroes
WARNING 60 [file "now1opls.itp", line 654]:
No default Improper Dih. types, using zeroes
WARNING 61 [file "now1opls.itp", line 655]:
No default Improper Dih. types, using zeroes
WARNING 62 [file "now1opls.itp", line 656]:
No default Improper Dih. types, using zeroes
WARNING 63 [file "now1opls.itp", line 657]:
No default Improper Dih. types, using zeroes
WARNING 64 [file "now1opls.itp", line 658]:
No default Improper Dih. types, using zeroes
WARNING 65 [file "now1opls.itp", line 659]:
No default Improper Dih. types, using zeroes
WARNING 66 [file "now1opls.itp", line 660]:
No default Improper Dih. types, using zeroes
WARNING 67 [file "now1opls.itp", line 661]:
No default Improper Dih. types, using zeroes
WARNING 68 [file "now1opls.itp", line 662]:
No default Improper Dih. types, using zeroes
WARNING 69 [file "now1opls.itp", line 663]:
No default Improper Dih. types, using zeroes
WARNING 70 [file "now1opls.itp", line 664]:
No default Improper Dih. types, using zeroes
WARNING 71 [file "now1opls.itp", line 665]:
No default Improper Dih. types, using zeroes
WARNING 72 [file "now1opls.itp", line 666]:
No default Improper Dih. types, using zeroes
WARNING 73 [file "now1opls.itp", line 667]:
No default Improper Dih. types, using zeroes
WARNING 74 [file "now1opls.itp", line 668]:
No default Improper Dih. types, using zeroes
WARNING 75 [file "now1opls.itp", line 669]:
No default Improper Dih. types, using zeroes
WARNING 76 [file "now1opls.itp", line 670]:
No default Improper Dih. types, using zeroes
WARNING 77 [file "now1opls.itp", line 671]:
No default Improper Dih. types, using zeroes
WARNING 78 [file "now1opls.itp", line 672]:
No default Improper Dih. types, using zeroes
WARNING 79 [file "now1opls.itp", line 673]:
No default Improper Dih. types, using zeroes
WARNING 80 [file "now1opls.itp", line 674]:
No default Improper Dih. types, using zeroes
WARNING 81 [file "now1opls.itp", line 675]:
No default Improper Dih. types, using zeroes
WARNING 82 [file "now1opls.itp", line 676]:
No default Improper Dih. types, using zeroes
WARNING 83 [file "now1opls.itp", line 677]:
No default Improper Dih. types, using zeroes
WARNING 84 [file "now1opls.itp", line 678]:
No default Improper Dih. types, using zeroes
WARNING 85 [file "now1opls.itp", line 679]:
No default Improper Dih. types, using zeroes
WARNING 86 [file "now1opls.itp", line 680]:
No default Improper Dih. types, using zeroes
WARNING 87 [file "now1opls.itp", line 681]:
No default Improper Dih. types, using zeroes
WARNING 88 [file "now1opls.itp", line 682]:
No default Improper Dih. types, using zeroes
WARNING 89 [file "now1opls.itp", line 683]:
No default Improper Dih. types, using zeroes
WARNING 90 [file "now1opls.itp", line 684]:
No default Improper Dih. types, using zeroes
WARNING 91 [file "now1opls.itp", line 685]:
No default Improper Dih. types, using zeroes
WARNING 92 [file "now1opls.itp", line 686]:
No default Improper Dih. types, using zeroes
WARNING 93 [file "now1opls.itp", line 687]:
No default Improper Dih. types, using zeroes
WARNING 94 [file "now1opls.itp", line 688]:
No default Improper Dih. types, using zeroes
WARNING 95 [file "now1opls.itp", line 689]:
No default Improper Dih. types, using zeroes
WARNING 96 [file "now1opls.itp", line 690]:
No default Improper Dih. types, using zeroes
WARNING 97 [file "now1opls.itp", line 691]:
No default Improper Dih. types, using zeroes
WARNING 98 [file "now1opls.itp", line 692]:
No default Improper Dih. types, using zeroes
WARNING 99 [file "now1opls.itp", line 693]:
No default Improper Dih. types, using zeroes
WARNING 100 [file "now1opls.itp", line 694]:
No default Improper Dih. types, using zeroes
WARNING 101 [file "now1opls.itp", line 695]:
No default Improper Dih. types, using zeroes
WARNING 102 [file "now1opls.itp", line 696]:
No default Improper Dih. types, using zeroes
WARNING 103 [file "now1opls.itp", line 697]:
No default Improper Dih. types, using zeroes
WARNING 104 [file "now1opls.itp", line 698]:
No default Improper Dih. types, using zeroes
WARNING 105 [file "now1opls.itp", line 699]:
No default Improper Dih. types, using zeroes
WARNING 106 [file "now1opls.itp", line 700]:
No default Improper Dih. types, using zeroes
WARNING 107 [file "now1opls.itp", line 701]:
No default Improper Dih. types, using zeroes
WARNING 108 [file "now1opls.itp", line 702]:
No default Improper Dih. types, using zeroes
WARNING 109 [file "now1opls.itp", line 703]:
No default Improper Dih. types, using zeroes
WARNING 110 [file "now1opls.itp", line 704]:
No default Improper Dih. types, using zeroes
WARNING 111 [file "now1opls.itp", line 705]:
No default Improper Dih. types, using zeroes
WARNING 112 [file "now1opls.itp", line 706]:
No default Improper Dih. types, using zeroes
WARNING 113 [file "now1opls.itp", line 707]:
No default Improper Dih. types, using zeroes
WARNING 114 [file "now1opls.itp", line 708]:
No default Improper Dih. types, using zeroes
WARNING 115 [file "now1opls.itp", line 709]:
No default Improper Dih. types, using zeroes
WARNING 116 [file "now1opls.itp", line 710]:
No default Improper Dih. types, using zeroes
WARNING 117 [file "now1opls.itp", line 711]:
No default Improper Dih. types, using zeroes
WARNING 118 [file "now1opls.itp", line 712]:
No default Improper Dih. types, using zeroes
WARNING 119 [file "now1opls.itp", line 713]:
No default Improper Dih. types, using zeroes
WARNING 120 [file "now1opls.itp", line 714]:
No default Improper Dih. types, using zeroes
WARNING 121 [file "now1opls.itp", line 715]:
No default Improper Dih. types, using zeroes
WARNING 122 [file "now1opls.itp", line 716]:
No default Improper Dih. types, using zeroes
WARNING 123 [file "now1opls.itp", line 717]:
No default Improper Dih. types, using zeroes
WARNING 124 [file "now1opls.itp", line 718]:
No default Improper Dih. types, using zeroes
WARNING 125 [file "now1opls.itp", line 719]:
No default Improper Dih. types, using zeroes
WARNING 126 [file "now1opls.itp", line 720]:
No default Improper Dih. types, using zeroes
WARNING 127 [file "now1opls.itp", line 721]:
No default Improper Dih. types, using zeroes
WARNING 128 [file "now1opls.itp", line 722]:
No default Improper Dih. types, using zeroes
WARNING 129 [file "now1opls.itp", line 723]:
No default Improper Dih. types, using zeroes
WARNING 130 [file "now1opls.itp", line 724]:
No default Improper Dih. types, using zeroes
WARNING 131 [file "now1opls.itp", line 725]:
No default Improper Dih. types, using zeroes
WARNING 132 [file "now1opls.itp", line 726]:
No default Improper Dih. types, using zeroes
WARNING 133 [file "now1opls.itp", line 727]:
No default Improper Dih. types, using zeroes
WARNING 134 [file "now1opls.itp", line 728]:
No default Improper Dih. types, using zeroes
WARNING 135 [file "now1opls.itp", line 729]:
No default Improper Dih. types, using zeroes
WARNING 136 [file "now1opls.itp", line 730]:
No default Improper Dih. types, using zeroes
WARNING 137 [file "now1opls.itp", line 731]:
No default Improper Dih. types, using zeroes
WARNING 138 [file "now1opls.itp", line 732]:
No default Improper Dih. types, using zeroes
WARNING 139 [file "now1opls.itp", line 733]:
No default Improper Dih. types, using zeroes
WARNING 140 [file "now1opls.itp", line 734]:
No default Improper Dih. types, using zeroes
WARNING 141 [file "now1opls.itp", line 735]:
No default Improper Dih. types, using zeroes
WARNING 142 [file "now1opls.itp", line 736]:
No default Improper Dih. types, using zeroes
WARNING 143 [file "now1opls.itp", line 737]:
No default Improper Dih. types, using zeroes
WARNING 144 [file "now1opls.itp", line 738]:
No default Improper Dih. types, using zeroes
WARNING 145 [file "now1opls.itp", line 739]:
No default Improper Dih. types, using zeroes
WARNING 146 [file "now1opls.itp", line 740]:
No default Improper Dih. types, using zeroes
WARNING 147 [file "now1opls.itp", line 741]:
No default Improper Dih. types, using zeroes
WARNING 148 [file "now1opls.itp", line 742]:
No default Improper Dih. types, using zeroes
WARNING 149 [file "now1opls.itp", line 743]:
No default Improper Dih. types, using zeroes
WARNING 150 [file "now1opls.itp", line 744]:
No default Improper Dih. types, using zeroes
WARNING 151 [file "now1opls.itp", line 745]:
No default Improper Dih. types, using zeroes
WARNING 152 [file "now1opls.itp", line 746]:
No default Improper Dih. types, using zeroes
WARNING 153 [file "now1opls.itp", line 747]:
No default Improper Dih. types, using zeroes
WARNING 154 [file "now1opls.itp", line 748]:
No default Improper Dih. types, using zeroes
WARNING 155 [file "now1opls.itp", line 749]:
No default Improper Dih. types, using zeroes
WARNING 156 [file "now1opls.itp", line 750]:
No default Improper Dih. types, using zeroes
WARNING 157 [file "now1opls.itp", line 751]:
No default Improper Dih. types, using zeroes
WARNING 158 [file "now1opls.itp", line 752]:
No default Improper Dih. types, using zeroes
WARNING 159 [file "now1opls.itp", line 753]:
No default Improper Dih. types, using zeroes
WARNING 160 [file "now1opls.itp", line 754]:
No default Improper Dih. types, using zeroes
WARNING 161 [file "now1opls.itp", line 755]:
No default Improper Dih. types, using zeroes
WARNING 162 [file "now1opls.itp", line 756]:
No default Improper Dih. types, using zeroes
WARNING 163 [file "now1opls.itp", line 757]:
No default Improper Dih. types, using zeroes
WARNING 164 [file "now1opls.itp", line 758]:
No default Improper Dih. types, using zeroes
WARNING 165 [file "now1opls.itp", line 759]:
No default Improper Dih. types, using zeroes
WARNING 166 [file "now1opls.itp", line 760]:
No default Improper Dih. types, using zeroes
WARNING 167 [file "now1opls.itp", line 761]:
No default Improper Dih. types, using zeroes
WARNING 168 [file "now1opls.itp", line 762]:
No default Improper Dih. types, using zeroes
WARNING 169 [file "now1opls.itp", line 763]:
No default Improper Dih. types, using zeroes
WARNING 170 [file "now1opls.itp", line 764]:
No default Improper Dih. types, using zeroes
WARNING 171 [file "now1opls.itp", line 765]:
No default Improper Dih. types, using zeroes
WARNING 172 [file "now1opls.itp", line 766]:
No default Improper Dih. types, using zeroes
WARNING 173 [file "now1opls.itp", line 767]:
No default Improper Dih. types, using zeroes
WARNING 174 [file "now1opls.itp", line 768]:
No default Improper Dih. types, using zeroes
WARNING 175 [file "now1opls.itp", line 769]:
No default Improper Dih. types, using zeroes
WARNING 176 [file "now1opls.itp", line 770]:
No default Improper Dih. types, using zeroes
WARNING 177 [file "now1opls.itp", line 771]:
No default Improper Dih. types, using zeroes
WARNING 178 [file "now1opls.itp", line 772]:
No default Improper Dih. types, using zeroes
Excluding 3 bonded neighbours for DRG 1
Excluding 2 bonded neighbours for SOL 4108
processing coordinates...
Warning: atom names in chapsopls.top and now2.pdb don't match (1HBB - HBB1)
Warning: atom names in chapsopls.top and now2.pdb don't match (2HBB - HBB2)
Warning: atom names in chapsopls.top and now2.pdb don't match (3HBB - HBB3)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HBD - HBD1)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HBC - HBC1)
Warning: atom names in chapsopls.top and now2.pdb don't match (2HBC - HBC2)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HAT - HAT1)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HAD - HAD1)
Warning: atom names in chapsopls.top and now2.pdb don't match (2HAD - HAD2)
Warning: atom names in chapsopls.top and now2.pdb don't match (3HAD - HAD3)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HAB - HAB1)
Warning: atom names in chapsopls.top and now2.pdb don't match (2HAB - HAB2)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HAJ - HAJ1)
Warning: atom names in chapsopls.top and now2.pdb don't match (2HAJ - HAJ2)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HAI - HAI1)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HAH - HAH1)
Warning: atom names in chapsopls.top and now2.pdb don't match (2HAH - HAH2)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HAE - HAE1)
Warning: atom names in chapsopls.top and now2.pdb don't match (1HAF - HAF1)
Warning: atom names in chapsopls.top and now2.pdb don't match (2HAF - HAF2)
(more than 20 non-matching atom names)
WARNING 179 [file "chapsopls.top", line 25]:
54 non-matching atom names
atom names from chapsopls.top will be used
atom names from now2.pdb will be ignored
double-checking input for internal consistency...
renumbering atomtypes...
converting bonded parameters...
# BONDS: 8419
# ANGLES: 4299
# IDIHS: 161
# LJ14: 85
initialising group options...
processing index file...
Analysing residue names:
Opening library file /usr/local/gromacs/share/gromacs/top/aminoacids.dat
There are: 4109 OTHER residues
There are: 0 PROTEIN residues
There are: 0 DNA residues
Analysing Other...
Making dummy/rest group for T-Coupling containing 12424 elements
............................................................................writing run input file...(this i got with -maxwarn 1000)
My current topology file is:
[ moleculetype ]
; Name nrexcl
DRG 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 opls_135 1 DRG CBB 1 -0.327919 12.0110
2 opls_140 1 DRG 1HBB 2 0.115995 1.0080
3 opls_140 1 DRG 2HBB 3 0.105477 1.0080
4 opls_140 1 DRG 3HBB 4 0.098305 1.0080
5 opls_139 1 DRG CAR 5 0.007891 12.0110
6 opls_137 1 DRG CBD 6 0.173325 12.0110
7 opls_140 1 DRG 1HBD 7 0.073360 1.0080
8 opls_154 1 DRG OAP 8 -0.562283 15.9994
9 opls_155 1 DRG HAB 9 0.306562 1.0080
10 opls_136 1 DRG CBC 10 -0.211229 12.0110
11 opls_140 1 DRG 1HBC 11 0.105305 1.0080
12 opls_140 1 DRG 2HBC 12 0.096364 1.0080
13 opls_137 1 DRG CAT 13 -0.023663 12.0110
14 opls_140 1 DRG 1HAT 14 0.119545 1.0080
15 opls_139 1 DRG CAC 15 0.000172 12.0110
16 opls_135 1 DRG CAD 16 -0.331102 12.0110
17 opls_140 1 DRG 1HAD 17 0.098145 1.0080
18 opls_140 1 DRG 2HAD 18 0.101938 1.0080
19 opls_140 1 DRG 3HAD 19 0.094750 1.0080
20 opls_136 1 DRG CAB 20 -0.164098 12.0110
21 opls_140 1 DRG 1HAB 21 0.127946 1.0080
22 opls_140 1 DRG 2HAB 22 0.074128 1.0080
23 opls_136 1 DRG CAJ 23 -0.200897 12.0110
24 opls_140 1 DRG 1HAJ 24 0.098027 1.0080
25 opls_140 1 DRG 2HAJ 25 0.089965 1.0080
26 opls_137 1 DRG CAI 26 0.175387 12.0110
27 opls_140 1 DRG 1HAI 27 0.062925 1.0080
28 opls_154 1 DRG OAA 28 -0.543946 15.9994
29 opls_155 1 DRG HAA 29 0.302417 1.0080
30 opls_136 1 DRG CAH 30 -0.223401 12.0110
31 opls_140 1 DRG 1HAH 31 0.078114 1.0080
32 opls_140 1 DRG 2HAH 32 0.084966 1.0080
33 opls_137 1 DRG CAE 33 -0.031224 12.0110
34 opls_140 1 DRG 1HAE 34 0.138568 1.0080
35 opls_136 1 DRG CAF 35 -0.223191 12.0110
36 opls_140 1 DRG 1HAF 36 0.098952 1.0080
37 opls_140 1 DRG 2HAF 37 0.090796 1.0080
38 opls_137 1 DRG CAG 38 0.186766 12.0110
39 opls_140 1 DRG 1HAG 39 0.067061 1.0080
40 opls_154 1 DRG OBP 40 -0.543646 15.9994
41 opls_155 1 DRG HAC 41 0.309376 1.0080
42 opls_137 1 DRG CAS 42 -0.115470 12.0110
43 opls_140 1 DRG 1HAS 43 0.061988 1.0080
44 opls_137 1 DRG CAQ 44 -0.055681 12.0110
45 opls_140 1 DRG 1HAQ 45 0.063979 1.0080
46 opls_136 1 DRG CBE 46 -0.204366 12.0110
47 opls_140 1 DRG 1HBE 47 0.086025 1.0080
48 opls_140 1 DRG 2HBE 48 0.103419 1.0080
49 opls_136 1 DRG CAX 49 -0.199489 12.0110
50 opls_140 1 DRG 1HAX 50 0.100103 1.0080
51 opls_140 1 DRG 2HAX 51 0.091483 1.0080
52 opls_137 1 DRG CAV 52 -0.064524 12.0110
53 opls_140 1 DRG 1HAV 53 0.061968 1.0080
54 opls_137 1 DRG CAU 54 -0.067883 12.0110
55 opls_140 1 DRG 1HAU 55 0.083791 1.0080
56 opls_135 1 DRG CAW 56 -0.324640 12.0110
57 opls_140 1 DRG 1HAW 57 0.118419 1.0080
58 opls_140 1 DRG 2HAW 58 0.097206 1.0080
59 opls_140 1 DRG 3HAW 59 0.098186 1.0080
60 opls_136 1 DRG CBA 60 -0.176936 12.0110
61 opls_140 1 DRG 1HBA 61 0.116921 1.0080
62 opls_140 1 DRG 2HBA 62 0.111459 1.0080
63 opls_136 1 DRG CAZ 63 -0.244776 12.0110
64 opls_140 1 DRG 1HAZ 64 0.094020 1.0080
65 opls_140 1 DRG 2HAZ 65 0.148657 1.0080
66 opls_235 1 DRG CAY 66 0.525297 12.0110
67 opls_236 1 DRG OBF 67 -0.486650 15.9994
68 opls_238 1 DRG NBG 68 -0.536367 14.0067
69 opls_241 1 DRG HAD 69 0.252192 1.0080
70 opls_136 1 DRG CAM 70 -0.042202 12.0110
71 opls_140 1 DRG 1HAM 71 0.115238 1.0080
72 opls_140 1 DRG 2HAM 72 0.155119 1.0080
73 opls_136 1 DRG CAN 73 -0.265240 12.0110
74 opls_140 1 DRG 1HAN 74 0.147286 1.0080
75 opls_140 1 DRG 2HAN 75 0.125745 1.0080
76 opls_136 1 DRG CAO 76 -0.041096 12.0110
77 opls_140 1 DRG 1HAO 77 0.153051 1.0080
78 opls_140 1 DRG 2HAO 78 0.153361 1.0080
79 opls_288 1 DRG NBH 79 -0.382455 14.0067
80 opls_297 1 DRG CAK 80 -0.191089 12.0110
81 opls_140 1 DRG 1HAK 81 0.141525 1.0080
82 opls_140 1 DRG 2HAK 82 0.159374 1.0080
83 opls_140 1 DRG 3HAK 83 0.152022 1.0080
84 opls_297 1 DRG CAL 84 -0.213044 12.0110
85 opls_140 1 DRG 1HAL 85 0.160517 1.0080
86 opls_140 1 DRG 2HAL 86 0.204744 1.0080
87 opls_140 1 DRG 3HAL 87 0.163575 1.0080
88 opls_136 1 DRG CBI 88 -0.100492 12.0110
89 opls_140 1 DRG 1HBI 89 0.151771 1.0080
90 opls_140 1 DRG 2HBI 90 0.151286 1.0080
91 opls_136 1 DRG CBJ 91 -0.244745 12.0110
92 opls_140 1 DRG 1HBJ 92 0.155805 1.0080
93 opls_140 1 DRG 2HBJ 93 0.180470 1.0080
94 opls_136 1 DRG CBK 94 -0.415496 12.0110
95 opls_140 1 DRG 1HBK 95 0.150374 1.0080
96 opls_140 1 DRG 2HBK 96 0.172063 1.0080
97 opls_493 1 DRG SBL 97 1.082930 32.0600
98 opls_494 1 DRG OBN 98 -0.604141 15.9994
99 opls_494 1 DRG OBO 99 -0.629975 15.9994
100 opls_494 1 DRG OBM 100 -0.580541 15.9994
[ bonds ]
; ai aj fu c0, c1, ...
1 2
1 3
1 4
1 5
2 1
3 1
4 1
5 1
5 6
5 44
5 52
6 5
6 7
6 8
6 10
7 6
8 6
8 9
9 8
10 6
10 11
10 12
10 13
11 10
12 10
13 10
13 14
13 15
13 42
14 13
15 13
15 16
15 20
15 33
16 15
16 17
16 18
16 19
17 16
18 16
19 16
20 15
20 21
20 22
20 23
21 20
22 20
23 20
23 24
23 25
23 26
24 23
25 23
26 23
26 27
26 28
26 30
27 26
28 26
28 29
29 28
30 26
30 31
30 32
30 33
31 30
32 30
33 15
33 30
33 34
33 35
34 33
35 33
35 36
35 37
35 38
36 35
38 35
38 39
38 40
38 42
39 38
40 38
40 41
41 40
42 13
42 38
42 43
42 44
43 42
44 5
44 42
44 45
44 46
45 44
46 44
46 47
46 48
46 49
47 46
48 46
49 46
49 50
49 51
49 52
50 49
51 49
52 5
52 49
52 53
52 54
53 52
54 52
54 55
54 56
55 54
56 54
56 57
56 58
56 59
57 56
58 56
59 56
60 54
60 61
60 62
60 63
61 60
62 60
63 60
63 64
63 65
63 66
64 63
65 63
66 63
66 67
66 68
67 66
68 66
68 69
69 68
70 68
70 71
70 72
70 73
71 70
72 70
73 70
73 74
73 75
73 76
74 73
75 73
76 73
76 77
76 78
76 79
77 76
78 76
79 76
79 80
79 84
79 88
80 79
80 81
80 82
80 83
81 80
82 80
83 80
84 79
84 85
84 86
84 87
85 84
86 84
87 84
88 79
88 89
88 90
88 91
89 88
90 88
91 88
91 92
91 93
91 94
92 91
93 91
94 91
94 95
94 96
# 94 97
95 94
96 94
# 97 94
# 97 98
# 97 99
# 97 100
# 98 97
# 99 97
# 100 97
[ pairs ]
; ai aj fu c0, c1, ...
1 8 1 ; CBB OAP
1 10 1 ; CBB CBC
1 42 1 ; CBB CAS
1 46 1 ; CBB CBE
1 49 1 ; CBB CAX
1 54 1 ; CBB CAU
5 9 1 ; CAR HAB
5 13 1 ; CAR CAT
5 38 1 ; CAR CAG
5 56 1 ; CAR CAW
5 60 1 ; CAR CBA
6 15 1 ; CBD CAC
6 42 1 ; CBD CAS
6 46 1 ; CBD CBE
6 49 1 ; CBD CAX
6 54 1 ; CBD CAU
8 13 1 ; OAP CAT
8 44 1 ; OAP CAQ
8 52 1 ; OAP CAV
9 10 1 ; HAB CBC
10 16 1 ; CBC CAD
10 20 1 ; CBC CAB
10 33 1 ; CBC CAE
10 38 1 ; CBC CAG
10 44 1 ; CBC CAQ
10 52 1 ; CBC CAV
13 23 1 ; CAT CAJ
13 30 1 ; CAT CAH
13 35 1 ; CAT CAF
13 40 1 ; CAT OBP
13 46 1 ; CAT CBE
15 26 1 ; CAC CAI
15 38 1 ; CAC CAG
15 44 1 ; CAC CAQ
16 23 1 ; CAD CAJ
16 30 1 ; CAD CAH
16 35 1 ; CAD CAF
16 42 1 ; CAD CAS
20 28 1 ; CAB OAA
20 30 1 ; CAB CAH
20 35 1 ; CAB CAF
20 42 1 ; CAB CAS
23 29 1 ; CAJ HAA
23 33 1 ; CAJ CAE
26 35 1 ; CAI CAF
28 33 1 ; OAA CAE
29 30 1 ; HAA CAH
30 38 1 ; CAH CAG
33 40 1 ; CAE OBP
33 42 1 ; CAE CAS
35 41 1 ; CAF HAC
35 44 1 ; CAF CAQ
38 46 1 ; CAG CBE
40 44 1 ; OBP CAQ
41 42 1 ; HAC CAS
42 49 1 ; CAS CAX
42 52 1 ; CAS CAV
44 54 1 ; CAQ CAU
46 54 1 ; CBE CAU
49 56 1 ; CAX CAW
49 60 1 ; CAX CBA
52 63 1 ; CAV CAZ
54 66 1 ; CAU CAY
56 63 1 ; CAW CAZ
60 67 1 ; CBA OBF
60 68 1 ; CBA NBG
63 69 1 ; CAZ HAD
63 70 1 ; CAZ CAM
66 73 1 ; CAY CAN
67 69 1 ; OBF HAD
67 70 1 ; OBF CAM
68 76 1 ; NBG CAO
69 73 1 ; HAD CAN
70 79 1 ; CAM NBH
73 80 1 ; CAN CAK
73 84 1 ; CAN CAL
73 88 1 ; CAN CBI
76 91 1 ; CAO CBJ
79 94 1 ; NBH CBK
80 91 1 ; CAK CBJ
84 91 1 ; CAL CBJ
88 97 1 ; CBI SBL
91 98 1 ; CBJ OBN
91 99 1 ; CBJ OBO
91 100 1 ; CBJ OBM
[ angles ]
; ai aj ak fu c0, c1, ...
1 5 6 1 ; 111.0 460.2 111.0 460.2 ; CBB CAR CBD
1 5 44 1 ; 111.0 460.2 111.0 460.2 ; CBB CAR CAQ
1 5 52 1 ; 111.0 460.2 111.0 460.2 ; CBB CAR CAV
6 5 44 1 ; 111.0 460.2 111.0 460.2 ; CBD CAR CAQ
6 5 52 1 ; 111.0 460.2 111.0 460.2 ; CBD CAR CAV
44 5 52 1 ; 104.0 460.2 104.0 460.2 ; CAQ CAR CAV
5 6 8 1 ; 109.5 460.2 109.5 460.2 ; CAR CBD OAP
5 6 10 1 ; 111.0 460.2 111.0 460.2 ; CAR CBD CBC
8 6 10 1 ; 109.5 460.2 109.5 460.2 ; OAP CBD CBC
6 8 9 1 ; 109.5 397.5 109.5 397.5 ; CBD OAP HAB
6 10 13 1 ; 109.5 460.2 109.5 460.2 ; CBD CBC CAT
10 13 15 1 ; 111.0 460.2 111.0 460.2 ; CBC CAT CAC
10 13 42 1 ; 111.0 460.2 111.0 460.2 ; CBC CAT CAS
15 13 42 1 ; 111.0 460.2 111.0 460.2 ; CAC CAT CAS
13 15 16 1 ; 111.0 460.2 111.0 460.2 ; CAT CAC CAD
13 15 20 1 ; 111.0 460.2 111.0 460.2 ; CAT CAC CAB
13 15 33 1 ; 111.0 460.2 111.0 460.2 ; CAT CAC CAE
16 15 20 1 ; 111.0 460.2 111.0 460.2 ; CAD CAC CAB
16 15 33 1 ; 111.0 460.2 111.0 460.2 ; CAD CAC CAE
20 15 33 1 ; 111.0 460.2 111.0 460.2 ; CAB CAC CAE
15 20 23 1 ; 111.0 460.2 111.0 460.2 ; CAC CAB CAJ
20 15 26 1 ; 111.0 460.2 111.0 460.2 ; CAB CAJ CAI
15 26 28 1 ; 109.5 460.2 109.5 460.2 ; CAJ CAI OAA
15 26 30 1 ; 109.5 460.2 109.5 460.2 ; CAJ CAI CAH
28 26 30 1 ; 109.5 460.2 109.5 460.2 ; OAA CAI CAH
26 28 29 1 ; 109.5 397.5 109.5 397.5 ; CAI OAA HAA
26 30 33 1 ; 109.5 460.2 109.5 460.2 ; CAI CAH CAE
15 33 30 1 ; 111.0 460.2 111.0 460.2 ; CAC CAE CAH
15 33 35 1 ; 111.0 460.2 111.0 460.2 ; CAC CAE CAF
30 33 35 1 ; 109.5 460.2 109.5 460.2 ; CAH CAE CAF
33 35 38 1 ; 109.5 460.2 109.5 460.2 ; CAE CAF CAG
35 38 40 1 ; 109.5 460.2 109.5 460.2 ; CAF CAG OBP
35 38 42 1 ; 111.0 460.2 111.0 460.2 ; CAF CAG CAS
40 38 42 1 ; 109.5 460.2 109.5 460.2 ; OBP CAG CAS
38 40 41 1 ; 109.5 397.5 109.5 397.5 ; CAG OBP HAC
13 42 38 1 ; 111.0 460.2 111.0 460.2 ; CAT CAS CAG
13 42 44 1 ; 111.0 460.2 111.0 460.2 ; CAT CAS CAQ
38 42 44 1 ; 111.0 460.2 111.0 460.2 ; CAG CAS CAQ
5 44 42 1 ; 111.0 460.2 111.0 460.2 ; CAR CAQ CAS
5 44 46 1 ; 104.0 460.2 104.0 460.2 ; CAR CAQ CBE
42 44 46 1 ; 111.0 460.2 111.0 460.2 ; CAS CAQ CBE
44 23 24 1 ; 104.0 460.2 104.0 460.2 ; CAQ CBE CAX
23 46 52 1 ; 104.0 460.2 104.0 460.2 ; CBE CAX CAV
5 52 49 1 ; 104.0 460.2 104.0 460.2 ; CAR CAV CAX
5 52 54 1 ; 111.0 460.2 111.0 460.2 ; CAR CAV CAU
49 52 54 1 ; 111.0 460.2 111.0 460.2 ; CAX CAV CAU
52 54 56 1 ; 111.0 460.2 111.0 460.2 ; CAV CAU CAW
52 54 60 1 ; 111.0 460.2 111.0 460.2 ; CAV CAU CBA
56 54 60 1 ; 111.0 460.2 111.0 460.2 ; CAW CAU CBA
54 60 63 1 ; 111.0 460.2 111.0 460.2 ; CAU CBA CAZ
60 63 66 1 ; 111.0 460.2 111.0 460.2 ; CBA CAZ CAY
63 66 67 1 ; 121.0 502.1 121.0 502.1 ; CAZ CAY OBF
63 66 68 1 ; 115.0 502.1 115.0 502.1 ; CAZ CAY NBG
67 66 68 1 ; 124.0 502.1 124.0 502.1 ; OBF CAY NBG
66 68 69 1 ; 123.0 292.9 123.0 292.9 ; CAY NBG HAD
66 68 70 1 ; 122.0 502.1 122.0 502.1 ; CAY NBG CAM
69 68 70 1 ; 115.0 376.6 115.0 376.6 ; HAD NBG CAM
68 70 73 1 ; 109.5 460.2 109.5 460.2 ; NBG CAM CAN
70 73 76 1 ; 111.0 460.2 111.0 460.2 ; CAM CAN CAO
73 76 79 1 ; 109.5 460.2 109.5 460.2 ; CAN CAO NBH
76 79 80 1 ; 109.5 376.6 109.5 376.6 ; CAO NBH CAK
76 79 84 1 ; 109.5 376.6 109.5 376.6 ; CAO NBH CAL
76 79 88 1 ; 109.5 376.6 109.5 376.6 ; CAO NBH CBI
80 79 84 1 ; 109.5 376.6 109.5 376.6 ; CAK NBH CAL
80 79 88 1 ; 109.5 376.6 109.5 376.6 ; CAK NBH CBI
84 79 88 1 ; 109.5 376.6 109.5 376.6 ; CAL NBH CBI
76 88 91 1 ; 109.5 460.2 109.5 460.2 ; NBH CBI CBJ
88 91 94 1 ; 111.0 460.2 111.0 460.2 ; CBI CBJ CBK
# 91 94 97 1 ; 113.0 460.2 113.0 460.2 ; CBJ CBK SBL
# 94 97 98 1 ; 109.5 460.2 109.5 460.2 ; CBK SBL OBN
# 94 97 98 1 ; 109.5 460.2 109.5 460.2 ; CBK SBL OBO
# 94 97 100 1 ; 109.5 460.2 109.5 460.2 ; CBK SBL OBM
# 98 97 99 1 ; 109.5 460.2 109.5 460.2 ; OBN SBL OBO
# 98 97 100 1 ; 109.5 460.2 109.5 460.2 ; OBN SBL OBM
# 99 97 100 1 ; 109.5 460.2 109.5 460.2 ; OBO SBL OBM
2 1 3 1
2 1 5 1
3 1 5 1
4 1 5 1
3 1 2 1
3 1 4 1
2 1 4 1
5 6 7 1
6 8 9 1
6 10 11 1
6 10 12 1
11 10 12 1
11 10 13 1
12 10 13 1
10 13 14 1
14 13 15 1
15 16 17 1
15 16 18 1
15 16 19 1
17 16 18 1
17 16 19 1
15 20 21 1
15 20 22 1
21 20 23 1
22 20 23 1
24 23 25 1
24 23 26 1
25 23 26 1
23 26 27 1
27 26 28 1
26 28 29 1
26 30 31 1
26 30 32 1
31 30 32 1
31 30 33 1
32 30 33 1
30 33 34 1
34 33 15 1
34 33 35 1
33 35 36 1
33 35 37 1
36 35 37 1
37 35 38 1
36 35 38 1
35 38 39 1
38 40 41 1
39 38 42 1
38 42 43 1
43 42 44 1
42 44 45 1
45 44 5 1
45 44 46 1
44 46 47 1
44 46 48 1
48 46 47 1
47 46 49 1
48 46 49 1
51 49 50 1
46 49 50 1
46 49 51 1
51 49 52 1
50 49 52 1
53 52 54 1
52 54 55 1
54 56 57 1
53 52 5 1
54 56 58 1
54 56 59 1
57 56 58 1
59 56 58 1
59 56 57 1
54 60 61 1
54 60 62 1
61 60 62 1
61 60 63 1
62 60 63 1
64 63 65 1
60 63 64 1
60 63 65 1
64 63 66 1
65 63 66 1
66 68 69 1
69 68 70 1
68 70 71 1
68 70 72 1
71 70 72 1
72 70 73 1
71 70 73 1
70 73 74 1
70 73 75 1
74 73 75 1
74 73 76 1
75 73 76 1
78 76 77 1
73 76 78 1
73 76 77 1
78 76 79 1
77 76 79 1
79 84 85 1
79 84 86 1
79 84 87 1
79 80 81 1
79 80 82 1
79 80 83 1
79 88 89 1
79 88 90 1
89 88 90 1
88 91 92 1
88 91 93 1
90 91 92 1
90 91 93 1
91 94 95 1
91 94 96 1
95 94 96 1
# 95 94 97 1
# 96 94 97 1
[ dihedrals ]
; ai aj ak al fu c0, c1, m, ...
66 63 68 67 2 ; 0.0 1673.6 0.0 1673.6 ; imp CAY CAZ NBG
OBF
68 66 69 70 2 ; 0.0 1673.6 0.0 1673.6 ; imp NBG CAY HAD
CAM
5 1 6 44 2 ;35.3 836.8 35.3 836.8 ; imp CAR CBB CBD
CAQ
6 5 10 8 2 ; 35.3 836.8 35.3 836.8 ; imp CBD CAR CBC
OAP
13 10 15 42 2 ; 35.3 836.8 35.3 836.8 ; imp CAT CBC CAC
CAS
15 13 20 6 2 ; 35.3 836.8 35.3 836.8 ; imp CAC CAT CAB
CAD
26 23 30 28 2 ;35.3 836.8 35.3 836.8 ; imp CAI CAJ CAH
OAA
33 15 30 35 2 ; 35.3 836.8 35.3 836.8 ; imp CAE CAC CAH
CAF
38 35 42 40 2 ; 35.3 836.8 35.3 836.8 ; imp CAG CAF CAS
OBP
42 13 44 38 2 ; 35.3 836.8 35.3 836.8 ; imp CAS CAT CAQ
CAG
44 5 42 46 2 ; 35.3 836.8 35.3 836.8 ; imp CAQ CAR CAS
CBE
52 5 49 54 2 ; 35.3 836.8 35.3 836.8 ; imp CAV CAR CAX
CAU
54 52 56 60 2 ; 35.3 836.8 35.3 836.8 ; imp CAU CAV CAW
CBA
79 76 80 84 2 ; 35.3 836.8 35.3 836.8 ; imp NBH CAO CAK
CAL
97 94 98 99 2 ; 35.3 836.8 35.3 836.8 ; imp SBL CBK OBN
OBO
10 6 5 1 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CBC CBD CAR
CBB
46 44 5 1 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CBE CAQ CAR
CBB
54 52 5 1 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAU CAV CAR
CBB
5 6 8 9 2 ; 0.0 1.3 3 0.0 1.3 3 ; dih CAR CBD OAP
HAB
13 10 6 5 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAT CBC CBD
CAR
6 10 13 42 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CBD CBC CAT
CAS
33 15 13 10 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAE CAC CAT
CBC
44 42 13 10 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAQ CAS CAT
CBC
23 20 15 13 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAJ CAB CAC
CAT
35 33 15 13 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAF CAE CAC
CAT
26 23 20 15 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAI CAJ CAB
CAC
20 23 26 30 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAB CAJ CAI
CAH
23 26 28 29 2 ; 0.0 1.3 3 0.0 1.3 3 ; dih CAJ CAI OAA
HAA
33 30 26 23 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAE CAH CAI
CAJ
26 30 33 35 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAI CAH CAE
CAF
38 35 33 15 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAG CAF CAE
CAC
33 35 38 42 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAE CAF CAG
CAS
35 38 40 41 2 ; 0.0 1.3 3 0.0 1.3 3 ; dih CAF CAG OBP
HAC
44 42 38 35 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAQ CAS CAG
CAF
46 44 42 13 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CBE CAQ CAS
CAT
49 46 44 5 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAX CBE CAQ
CAR
52 49 46 44 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAV CAX CBE
CAQ
46 49 52 54 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CBE CAX CAV
CAU
60 54 52 5 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CBA CAU CAV
CAR
63 60 54 52 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAZ CBA CAU
CAV
66 63 60 54 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAY CAZ CBA
CAU
60 63 66 68 2 ; 0.0 0.4 6 0.0 0.4 6 ; dih CBA CAZ CAY
NBG
63 66 68 70 2 ;180.0 33.5 2 180.0 33.5 2 ; dih CAZ CAY NBG
CAM
73 70 68 66 2 ;180.0 0.4 6 180.0 0.4 6 ; dih CAN CAM NBG
CAY
76 73 70 68 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CAO CAN CAM
NBG
79 76 73 70 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih NBH CAO CAN
CAM
73 76 79 88 2 ; 0.0 3.8 3 0.0 3.8 3 ; dih CAN CAO NBH
CBI
91 88 79 76 2 ; 0.0 3.8 3 0.0 3.8 3 ; dih CBJ CBI NBH
CAO
94 91 88 79 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih CBK CBJ CBI
NBH
97 94 91 88 2 ; 0.0 5.9 3 0.0 5.9 3 ; dih SBL CBK CBJ
CBI
100 97 94 91 2 ; 0.0 2.9 3 0.0 2.9 3 ; dih OBM SBL CBK
CBJ
2 1 5 44 2
3 1 5 44 2
4 1 5 44 2
1 5 6 7 2
7 6 10 11 2
7 6 10 12 2
6 10 13 14 2
11 10 13 14 2
12 10 13 14 2
14 13 15 16 2
13 15 16 17 2
13 15 16 18 2
13 15 16 19 2
13 15 20 22 2
13 15 20 21 2
15 20 23 24 2
15 20 23 25 2
20 23 26 27 2
22 20 23 24 2
21 20 23 24 2
22 20 23 25 2
21 20 23 25 2
23 26 28 29 2
23 26 30 31 2
23 26 30 32 2
27 26 30 31 2
27 26 30 32 2
31 30 33 34 2
32 30 33 34 2
34 33 15 16 2
30 33 35 36 2
30 33 35 37 2
37 35 38 40 2
36 35 38 40 2
36 35 38 39 2
37 35 38 39 2
35 38 40 41 2
41 40 38 39 2
39 38 42 43 2
35 38 42 43 2
38 42 44 45 2
42 44 46 48 2
42 44 46 47 2
45 44 46 48 2
45 44 46 47 2
48 46 49 50 2
48 46 49 51 2
47 46 49 51 2
47 46 49 50 2
51 49 52 53 2
50 49 52 53 2
53 52 54 55 2
5 52 54 55 2
55 54 56 57 2
55 54 56 58 2
55 54 56 59 2
57 56 54 60 2
58 56 54 60 2
59 56 54 60 2
55 54 60 61 2
55 54 60 62 2
55 54 60 63 2
54 60 63 65 2
54 60 63 64 2
61 60 63 64 2
61 60 63 65 2
62 60 63 65 2
62 60 63 64 2
61 60 63 66 2
62 60 63 66 2
64 63 66 67 2
65 63 66 67 2
63 66 68 69 2
67 66 68 69 2
66 68 70 71 2
66 68 70 72 2
68 70 73 74 2
68 70 73 75 2
74 73 76 78 2
75 73 76 78 2
76 79 80 81 2
76 79 80 82 2
76 79 80 83 2
76 79 84 85 2
76 79 84 86 2
76 79 84 87 2
76 79 88 89 2
76 79 88 90 2
79 88 91 92 2
79 88 91 93 2
1 5 52 53 2
1 5 44 45 2
5 44 42 43 2
5 52 54 55 2
89 88 91 92 2
89 88 91 93 2
90 88 91 92 2
90 88 91 93 2
88 91 94 95 2
88 91 94 96 2
93 91 94 95 2
92 91 94 95 2
93 91 94 96 2
92 91 94 96 2
98 97 94 96 2
99 97 94 96 2
98 97 94 95 2
99 97 94 95 2
100 97 94 95 2
100 97 94 96 2
the # signs show the errors.The total [dihedral] section is also erroneous
having no improper dihadrals.
I am confused how i can input the default bond, angles, dihedral types in the default files of oplsaa in the gromacs topology folder.
Advanced thanks for answers helping me.......................
i have read the mailing list, but i have not clearly understand what to do?
From Chandigarh to Chennai - find friends all over India. Go to http://in.promos.yahoo.com/groups/citygroups/
More information about the gromacs.org_gmx-users
mailing list