[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 1.0 1.0 [ atomtypes ] ;at. type at.num mass charge ptype sigma epsilon P 1 1 0. A 1 1 B 1 1 0. A 2 2 C 1 1 0. A 3 1.5 [ bondtypes ] ; i j func b0 kb P P 1 1 0. P B 1 1 0. B C 1 1 0. [ angletypes ] ; i j k func th0 cth P P P 1 0 0. P B C 1 0 0. P P B 1 0 0. [ dihedraltypes ] P P P B 1 0 0 1 P P B C 1 0 0 1 [ moleculetype ] ; Name nrexcl Protein 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 P 1 R P 1 0 1 2 P 1 R P 1 0 1 3 P 1 R P 1 0 1 4 B 1 R B 1 0 1 5 C 1 R C 1 0 1 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 2 3 1 3 4 1 4 5 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 1 2 3 4 1 3 4 5 1 [ dihedrals ] ; ai aj ak al funct 1 2 3 4 1 2 3 4 5 1 [ system ] ; Name Protein [ molecules ] ; Compound #mols Protein 1