[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 0.5 0.5 [ atomtypes ] Ne 20.17970 0.0 A 2.78000e-01 2.88696e-01 [ moleculetype ] ; molname nrexcl Ne 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 Ne 1 Ne Ne 1 0 [ system ] ; Name Neon [ molecules ] ; Compound #mols Ne 100