Thank you both, Michael and Justin, I have found more documentation and examples about expanded ensemble, so I think I want to be more documented before try it. Also, I will also follow Justin’s advice about checking the problem with my charge groups and dd before I continue with the simulations. As soon as I start my tests, I will let you know.
Thank you for the guidance, Sonia Aguilera Graduate Assistant Department of Checmical Engineering Universidad de los Andes -- View this message in context: http://gromacs.5086.x6.nabble.com/1-4-interactions-free-energy-calculations-tp5009364p5009398.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
