From owner-chemistry(+ at +)ccl.net Sat Nov 12 21:44:00 2005
From: "Jim Kress ccl_nospam-x-kressworks.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Soft for adding (solvent) molecules around some other system
Message-Id: <-29954-051112145628-19211-qvzLbBg9RPrVNXllbakG3w**server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam###kressworks.com>
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Date: Sat, 12 Nov 2005 14:55:14 -0500
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Sent to CCL by: "Jim Kress" [ccl_nospam-,-kressworks.com]
Gromacs provides a utility to do this.  It adds the solvent molecules in an
physically/ chemically intelligent way as opposed to some programs that just
stuff them around the solute.  I'd highly recommend it.

http://www.gromacs.org

Jim

> -----Original Message-----
> From: Marcelo Zaldini zaldini*_*ufpe.br 
> [mailto:owner-chemistry[A]ccl.net] 
> Sent: Saturday, November 12, 2005 1:23 PM
> To: Kress, Jim 
> Subject: CCL: Soft for adding (solvent) molecules around some 
> other system
> 
> Sent to CCL by: "Marcelo Zaldini" [zaldini[a]ufpe.br] Dear Evgeniy
> 
> You can take a look at:
> http://www.ufpe.br/farmacia/zaldini/agoa.html
> 
> Regards.
> Marcelo.
> 
> > 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 
> >> _______________________________________>
> >
> >
> >
> >
> 
> 
> 
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