; ; [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 1 no 1.0 1.0 [ atomtypes ] ;name mass charge ptype c6 c12 CH3 15.0350 0.0 A 0.0 0.0 [ nonbond_params ] CH3 CH3 1 1.0 0.0 [ moleculetype ] ; Name nrexcl Ethane 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 CH3 1 MTN CAA 1 0.00 15.0350 2 CH3 1 MTN CAB 1 0.00 15.0350 [ bonds ] ; ai aj fu c0, c1, ... 1 2 1 0.153 7.1500e+06; CAA CAB [ pairs ] ; ai aj fu c0, c1, ... [ angles ] ; ai aj ak fu c0, c1, ... [ dihedrals ] ; ai aj ak al fu c0, c1, m, ... [ system ] ; Name Ethane in implicit water [ molecules ] ; Compound #mols Ethane 20