1#include "oplsaa.ff/forcefield.itp" 2 3[ atomtypes ] 4;name at.num mass charge ptype sigma epsilon 5 CH4 0 0.0 0.000 A 0.371 1.26 6 7#include "oplsaa.ff/spce.itp" 8 9[ moleculetype ] 10; Name nrexcl 11 methane 3 12 13[ atoms ] 14; nr type resnr residue atom cgnr charge mass 15 1 opls_138 1 METH C 1 -0.24 12.011 16 2 opls_140 1 METH H1 1 0.06 1.008 17 3 opls_140 1 METH H2 1 0.06 1.008 18 4 opls_140 1 METH H3 1 0.06 1.008 19 5 opls_140 1 METH H4 1 0.06 1.008 20 21[ bonds ] 22; ai aj funct c0 c1 c2 c3 23 1 2 1 24 1 3 1 25 1 4 1 26 1 5 1 27 28[ system ] 29Water and methane 30 31[ molecules ] 32SOL 216 33methane 1 34