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.tbc.com
Homepage: Http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================
"astrid.maass"
<astrid.maass.sca
i.fhg.de> To
Sent by: amber.scripps.edu
owner-amber.scrip cc
ps.edu
Subject
AMBER: gaff parameters
09/12/2003 04:10
AM
Please respond to
amber.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 Is a newer version of
the gaff.dat available or any other help?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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Received on Fri Sep 12 2003 - 22:53:01 PDT
