Dear all,

I want to ask one question that i want to run GCMC for Ch4 in  MOF.i want to use different force field parameter then UFF. so what i  did  was, i changed the parameter Do, Ro in UFF file. and accordingly  selected those atoms in by manual force-field assignment. Since there  was  no parameter for single site methane.so i changed the parameters (Do,  Ro) of Lw+3 atom and assign parameters of methane single site to Lw+3. I  chosen atoms in force-field appropriately.But results i got was not  matching with my own written GCMC code. Can Any one suggest the reason  for that. Plz reply its serious issue related to sorption module.

Thanks

Amar.