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Date: 28 Jul 1997 13:43:44 -0500
From: "David Reichert" <reichertd@mirlink.wustl.edu>
Subject: MM parameter development
To: "CCL post" <chemistry@ccl.net>
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I'm looking for some info and/or code to help automate the development of
forcefield parameters. 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,
************************************************
* 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: reichertd@mirlink.wustl.edu          *
************************************************