Subject: rigid body optimization

From: [email-masked] (judson richard s)
Date: Mon, 23 Jan 1995 17:44:35 -0800 (PST)

We are starting to look at rigid body gradient optimization
of ligands inside protein cavities. I am looking for information
on what the best methods and implementations are. For instance
have people used truncated Newton methods vs. CG methods?
Are implementations in one commercial package superior to
those in another? Does converting to all internal coordinates
work much better than using cartesians plus Lagrange multiplier
constraints?

Any information is useful. I will summarize if there is interest.

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| Richard Judson				|
| Center for Computational Engineering, MS 9214	|
| Sandia National Laboratories			|
| Livermore, CA 94551-0969			|
| (510)294-1438					|
| (510)294-2234 (FAX)				|
| email: [email-masked]			|
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