From skeinath@ncsa.uiuc.edu  Tue Dec 15 08:26:39 1992
Date: Tue, 15 Dec 92 14:26:39 CST
From: skeinath@ncsa.uiuc.edu (Steven E. Keinath)
Message-Id: <9212152026.AA18194@troon.ncsa.uiuc.edu>
To: CHEMISTRY@ccl.net
Subject: Comparative study of MM/MD force fields in commercial codes




Dear Netters:

We at the Michigan Molecular Institute are contemplating an independent,
comparative study of the various force fields currently being used in the
commercial molecular mechanics and molecular dynamics codes.  We feel
there is enough confusion about the strengths and weaknesses of the
various force fields that we would be performing a welcome service to the
computational chemistry community.  Of course, the vendors may be doing
this sort of thing themselves, but independent evaluations are much more
worthwhile, since we promise to tell the truth, the whole truth, etc.

The study would focus on properties such as vibrational frequencies,
conformational barriers, energy differences between conformers, crystal
and molecular structures, etc., with comparisons against experiment
whenever possible.  We are considering approaching industrial concerns in
the chemical and pharmaceutical industries for funding.  With enough
industrial sponsors, we believe we can perform this study and keep the
financial burden to any single sponsor at only a fraction of what they
each would have to pay to buy and evaluate the same software.

We welcome any suggestions and comments on:  (1) the appropriateness of
this study, (2) any suggestions about how to proceed, (3) any ideas or
suggestions about obtaining funding, (4) etc.

Thanking you in advance,


Marc Mansfield and Steve Keinath
Michigan Molecular Institute
Midland, MI  48640  USA