Subject: Parameterization Tools

From: "David Reichert" <[email-masked]>
Date: 29 Jul 1997 11:44:43 -0500

I'm looking for some info and/or code to help automate the development of
forcefield parameters, hopefully the list readers can provide some leads.
Given a set of x-ray or NMR structures and/or results from ab initio
calculations are there programs that can automate the development of
parameters for a given forcefield, ie eq bondlengths, angles, stretching
constants etc... Any pointers would be greatly appreciated. (I'm getting tired
of doing this by hand, there must be a better tool somewhere !)
thanks,
Dave
(I apologize if this gets posted twice, e-mail problems)
************************************************
* David E. Reichert, Ph.D.                     *
* Mallinckrodt Inst. of Radiology              *
* Div. Radiological Sciences,                  *
* Washington University School of Medicine     *
* 510 S. Kingshighway Blvd., Campus Box 8225   *
* St. Louis, MO 63110                          *
*                                              *
* phone: (314)362-8461                         *
* fax: (314)362-9940                           *
* e-mail: [email-masked]          *
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