Dear all, I am using GROMACS with free-energy perturbation to switch off a molecule gradually. If I understand correctly, the parameter "couple-moltype" is used to select which molecule to switch off. Is it possible to switch off *two* molecules at the same time? (e.g. a charged molecule and a neutralizing ion).
In case not, is there any problem related to the fact that in one of the topologies the total charge is not zero? Thanks a lot, Giovanni -- 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
