[gmx-users] Adding ideal gases to a simulation

[David van der Spoel]

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 them 
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