AMBER Archive (2003)

Subject: AMBER: gaff parameters

From: astrid.maass (astrid.maass_at_scai.fhg.de)
Date: Fri Sep 12 2003 - 04:10:32 CDT

Dear all

I would like to model ligands in complex with a protein. Thus I
converted the ligand.mol2 files into *.prepi files with antechamber (no
problems). However, generating prmtop and prmcrd-files with leap fails,
if e.g. aromatic rings are present in the ligand; error messages tell
that very often angle parameters and sp2 improper torsion parameters are
missing in the gaff.dat (version of Feb. 2002). Is a newer version of
the gaff.dat available or any other help?

Thanks in advance,

Astrid Maaß

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