[gmx-users] Adding ideal gases to a simulation
mds322 at drexel.edu
Fri Jun 4 17:01:51 CEST 2010
----- Original Message -----
From: David van der Spoel <spoel at xray.bmc.uu.se>
Date: Friday, June 4, 2010 10:06 am
Subject: Re: [gmx-users] Adding ideal gases to a simulation
> On 2010-06-04 15.35, Micholas Smith wrote:
> > Greetings Gromacs Gurus,
> > I am running a set of simulations, and I want to add Neon and
> Xenon to my system. I am running OPLS-AA and have found in the
> ffoplsaa.atp file that parameters for both Neon and Xenon exist. My
> question boils down to, can I take the information from the
> ffoplsaa.atp, ffoplsaa.itp, and write "new" ions into the ions.itp
> file that call neon and xenon so I can use the add-ion command when
> I am setting up my system?
> > Thanks for any and all help.
> > -Smitty
> Actually you don't have to. Just add ions to your system and rename
> in the topology. The topology is authorative.
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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