> Does anyone know how to make protonate produce nomenclature for leap in
> the first place.
You could look at the source code.
> Or at least have tleap recognize the original HG nomenclature?
You can use 'addAtomMap' (or similar) to map pdb atom names
to amber template names.
Bill
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Received on Thu Sep 02 2004 - 01:15:12 PDT
