All possible torsions? - 01/29/04 04:24 PM

Hi

Could somebody please give some clarification on how charmm deals with possible torsion angles (and associated degrees of freedom?). That is, are all possible torsions explicitely represented?.

I am trying to parameterise a ligand based on existing paramater entries, but, for example, I don't find any dihedrals (all27_prot_na) with a terminal "S" atom type. However, such torsions exist in methionine.

Thanks

Gordon Wells

Could somebody please give some clarification on how charmm deals with possible torsion angles (and associated degrees of freedom?). That is, are all possible torsions explicitely represented?.

I am trying to parameterise a ligand based on existing paramater entries, but, for example, I don't find any dihedrals (all27_prot_na) with a terminal "S" atom type. However, such torsions exist in methionine.

Thanks

Gordon Wells