1[ defaults ] 2; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 3 1 1 no 0.0 0.0 4 5[ atomtypes ] 6;type mass charge ptype sigma epsilon 7 B 14.02700 0.000 A 1.000000000 1.000000000 8 A 15.03500 0.000 A 1.000000000 1.000000000 9 10 11[ moleculetype ] 12; Name nrexcl 13hexane 3 14 15[ atoms ] 16; nr type resnr residue atom cgnr charge mass typeB chargeB massB 17 1 A 1 hex A1 1 0 29.061999 ; qtot 0 18 2 B 1 hex B 2 0 28.053999 ; qtot 0 19 3 A 1 hex A2 3 0 29.061999 ; qtot 0 20 21[ bonds ] 22; ai aj funct c0 c1 c2 c3 23 1 2 8 1 1.0 24 2 3 8 1 1.0 25 26[ angles ] 27; ai aj ak funct c0 c1 c2 c3 28 1 2 3 8 1 1.0 29 30 31[ system ] 32cg hexane 33 34[ molecules ] 35; Compound #mols 36hexane 1000 37