[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 no 1.0 0.0 [ atomtypes ] ; name mass charge ptype sigma epsilon n 14.00670 0.000 A 0.32500 0.71128 c1 12.01100 0.000 A 0.35500 0.29288 c2 12.01100 0.000 A 0.35500 0.29288 c3 12.01100 0.000 A 0.35500 0.29288 h1 1.00790 0.000 A 0.24200 0.12552 h2 1.00790 0.000 A 0.24200 0.12552 h3 1.00790 0.000 A 0.24200 0.12552 [ moleculetype ] ; Name nrexcl piri 6 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 n 1 piri n 11 -0.6780 14.0067 2 c1 1 piri c1 1 0.4730 12.0110 3 c2 1 piri c2 3 -0.4470 12.0110 4 c3 1 piri c3 5 0.2270 12.0110 5 c2 1 piri c2 7 -0.4470 12.0110 6 c1 1 piri c1 9 0.4730 12.0110 7 h1 1 piri h1 2 0.0120 1.0079 8 h2 1 piri h2 4 0.1550 1.0079 9 h3 1 piri h3 6 0.0650 1.0079 10 h2 1 piri h2 8 0.1550 1.0079 11 h1 1 piri h1 10 0.0120 1.0079 ; Stretchings [ bonds ] 1 2 1 0.0 0.0 ; 1 n-c1 ; Bendings [ angles ] 3 1 2 1 0.0 0.0 ; 12 c2=n-c1 ; Torsions [ dihedrals ] 4 3 1 2 1 0.0 0.0 2 ; 28 c3-c2=n-c1 [ system ] ; Name Pyridine [ molecules ] ; Compound ;mols piri 1