Comparative study of MM/MD force fields in commercial codes

[skeinath.,at,.ncsa.uiuc.edu (Steven E. Keinath)]

 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