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/ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php