[gmx-users] Adding ideal gases to a simulation
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jun 4 16:06:18 CEST 2010
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.
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
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