From owner-chemistry {*at*} ccl.net Fri Nov 11 17:22:00 2005
From: "Wayne Steinmetz WES04747],[pomona.edu" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: Soft for adding (solvent) molecules around some other system
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X-Original-From: "Wayne Steinmetz" <WES04747%pomona.edu>
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Date: Fri, 11 Nov 2005 10:19:13 -0800
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Sent to CCL by: "Wayne Steinmetz" [WES04747++pomona.edu]
SYBYL which is marketed by Tripos has a number of tools for solvating
molecules.

Wayne E. Steinmetz
Carnegie Professor of Chemistry
Woodbadge Course Director
Chemistry Department
Pomona College
645 North College Avenue
Claremont, California 91711-6338
USA
phone: 1-909-621-8447
FAX: 1-909-707-7726
Email: wsteinmetz%pomona.edu
WWW: pages.pomona.edu/~wsteinmetz


-----Original Message-----
> From: owner-chemistry%ccl.net [mailto:owner-chemistry%ccl.net] 
Sent: Friday, November 11, 2005 9:21 AM
To: Wayne Steinmetz
Subject: CCL: Soft for adding (solvent) molecules around some other
system

Sent to CCL by: "Rafael R. Pappalardo" [rafapa]=[us.es]
On Friday 11 November 2005 14:50, Evgeniy Gromov Evgeniy.Gromov|,|
tc.pci.uni-heidelberg.de wrote:
> Sent to CCL by: Evgeniy Gromov
[Evgeniy.Gromov()tc.pci.uni-heidelberg.de]
> Dear All,
>
> Does someone know a soft which allows one to simulate
> solvent by explicitly setting up (coordinates of) certain
> number of solvent molecules (e.q. water molecules) surrounding
> a solute system. For instance I'd like to add say 10 water
> molecules around some other system. Is it possible to
> do this "automatically" using some soft?
>
> Thanks a lot,
>
> Evgeniy
I have really good experiences with PACKMOL.

http://www.ime.unicamp.br/~martinez/packmol/index.html

Hope this help.

Rafael

-- 
Dr. Rafael R. Pappalardo
Physical Chemistry Dept., Univ. de Sevilla (Spain)
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