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#868 - 01/29/04 11:24 AM All possible torsions?
Gordon Offline
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Registered: 01/29/04
Posts: 1
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

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#869 - 01/30/04 02:12 AM Re: All possible torsions? [Re: Gordon]
lennart Online   content

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Registered: 09/25/03
Posts: 4743
Loc: ~ 59N, 15E
Hi Gordon,

The X atom type is a wildcard and matches any atom type, so dihedral terms with a sulfur at the end would be covered by definitions like X C C X (if there are no S-specific terms).
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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