From owner-chemistry@ccl.net Fri Nov 11 12:39:00 2005
From: "David Santos Carballal david.:.fq.uh.cu" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: Soft for adding (solvent) molecules around some other system
Message-Id: <-29945-051111113504-27130-1oayn+DcuXTPNn4vRaCnRg|,|server.ccl.net>
X-Original-From: David Santos Carballal <david#%#fq.uh.cu>
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Date: Fri, 11 Nov 2005 11:27:51 -0500 (CST)
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Sent to CCL by: David Santos Carballal [david---fq.uh.cu]
Yes, could add water molecules with the tool xyzedit and simulate your
sistem with the tool dynamic of TINKER, a free software for windows and
linux at http://dasher.wustl.edu/tinker/

David Santos Carballal

On Fri, 11 Nov 2005, 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
> --
> _______________________________________
> Dr. Evgeniy Gromov
> Theoretische Chemie
> Physikalisch-Chemisches Institut
> Im Neuenheimer Feld 229
> D-69120 Heidelberg
> Germany
>
> Telefon: +49/(0)6221/545263
> Fax: +49/(0)6221/545221
> E-mail: evgeniy**tc.pci.uni-heidelberg.de
> _______________________________________>
>
>