[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 0.5 0.5 [ atomtypes ] ; name bond_type mass charge ptype sigma epsilon H 1 0.00 0.0000 A 0.00000e+00 0.00000e+00 C 6 12.00 0.0000 A 0.00000e+00 0.00000e+00 [ moleculetype ] ; molname nrexcl MOL 3 [ atoms ] ; id at type res nr res name at name cg nr charge mass 1 C 1 MOL C1 1 0 12.00000 2 C 1 MOL C2 1 0 12.00000 3 C 1 MOL C3 1 0 12.00000 4 H 1 MOL H 1 0 0.00000 [ bonds ] [ virtual_sites3 ] ; Vsite from funct theta d 4 3 2 1 3 120 0.9 [ exclusions ] 1 2 3 4 2 1 3 4 3 1 2 4 4 1 2 3 [ system ] 1 MOL [ molecules ] ; Compound #mols MOL 1