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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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