Subject: New intermolecular force field development software

From: "Donald E. Williams" <[email-masked]>
Date: Thu, 29 May 1997 10:03:37 -0400

Program nbp (for nonbonded potentials) is a software tool which
derives an optimized intermolecular force field from molecular crystal
and/or molecular cluster data.  Customized force fields can be
developed and optimized from any training set of data.  Nonbonded
potential functions can be of either the (exp-6-1) or (n-6-1) type,
including the possibility of non-atomic sites.  A given element may
be subdivided into several potential types.  Input to the program
is a set of any number of structures encoded in the mpa/mpg
(molecular packing analysis/molecular packing graphics) format.
The force field can also be scaled to one or more energies such
as heats of sublimation or heats of association.

For further information contact:

Dr. Donald E. Williams
Department of Chemistry
University of Louisville
Louisville, KY 40292 USA
email: [email-masked]

-- 
Dr. Donald E. Williams		email:[email-masked]
Department of Chemistry
University of Louisville	phone:502-852-5975
Louisville, KY 40292		fax:  502-852-8149