Subject: (no subject)

From: Zhou Feng <[email-masked]>
Date: Mon, 23 Sep 96 11:32:43 -0500

Hi:

 I am looking for a reasonably accurate implicit solvation energy program which
can do some simple energy minimization or low temperature MD to predict the
energies of a biomoleular system, there are moderate conformational changes
which has to be predicted along with the energies. IS there anyone who can give
me some suggestions?  We have CHARMM & Delphi, but we need to do some dynamics
with the implicit solvent model.

Feng Zhou
Argonne National Lab.

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From: "Peter Shenkin" <[email-masked]>
Date: Mon, 23 Sep 1996 14:18:15 -0400

On Sep 23, 11:32am, Zhou Feng wrote:
> Subject: CCL:(no subject)
> Hi:
> 

MacroModel/BatchMin has GB/SA solvation, which will probably do what you need.
See the URL below for info. on cost and availability, and also for
literature references to GB/SA.

	-P.

-- 
****** ********** In Memoriam, Bill Monroe, 1911 - 1996 ******************
* Peter S. Shenkin, Chemistry, Columbia U., 3000 Broadway, Mail Code 3153,*
** NY, NY  10027;  [email-masked];  (212)854-5143;  FAX: 678-9039 ***
MacroModel WWW page: http://www.cc.columbia.edu/cu/chemistry/mmod/mmod.html

---

From: "Robert Fraczkiewicz" <[email-masked]>
Date: Mon, 23 Sep 1996 13:36:11 -0500

> with the implicit solvent model.

An excellent program FANTOM written by Werner Braun and co-workers can do
that. Please, refer to the following web page for information:

http://www.hbcg.utmb.edu/faculty/braun/fm_home.html

FANTOM is free of charge for academic users.

Regards,

Robert Fraczkiewicz,
University of Texas Medical Branch