----- Original Message ----- From: David van der Spoel <sp...@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 > 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 > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before > posting!Please don't post (un)subscribe requests to the list. Use > the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > Thank you! -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php