AMBER Archive (2003)

Subject: Re: AMBER: gaff parameters

From: Junmei Wang (JWang_at_encysive.com)
Date: Fri Sep 12 2003 - 16:46:24 CDT

We have developed a new version of general amber force field - gaff2. It
needs to be used with new version of antechamber and will be release with
amber8.

Best

Junmei
===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang_at_tbc.com
Homepage: http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================

                                                                           
             "astrid.maass"
             <astrid.maass_at_sca
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             owner-amber_at_scrip cc
             ps.edu
                                                                   Subject
                                       AMBER: gaff parameters
             09/12/2003 04:10
             AM
                                                                           
                                                                           
             Please respond to
             amber_at_scripps.edu
                                                                           
                                                                           

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 Is a newer version of
the gaff.dat available or any other help?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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