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

From ngo@tammy.harvard.edu  Tue Dec 15 16:05:21 1992
Message-Id: <9212160205.AA19275@tammy.harvard.edu>
To: chemistry@ccl.net
Subject: Seeking source code that computes MM2 energy
Date: Tue, 15 Dec 92 21:05:21 -0500
From: ngo@tammy.harvard.edu



I am looking for source code that computes the MM2 energy.  It does
not need to be a complete program, as I just want to use it to help me
answer some detailed questions about what interactions are and are not
included.  However, for this reason the implementation must be true to
the "official" MM2 definition.

I would prefer to get the code from somewhere on the net, and I do not
want to pay for it.  (Maximum tolerable price is around $50.)

Any help would be appreciated.  Please send replies via email, and if
this question turns out not to have been a FAQ, I will summarize to
this list.  Thanks,

--Tom Ngo
  ngo@tammy.harvard.edu