[gmx-users] Adding ideal gases to a simulation

Micholas Smith mds322 at drexel.edu
Fri Jun 4 15:35:27 CEST 2010

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.


More information about the gromacs.org_gmx-users mailing list