On Tue, 12 Jul 2016 07:35:00 +0100 Hannes Loeffler <hannes.loeff...@stfc.ac.uk> wrote:
> On Tue, 12 Jul 2016 01:56:42 +0200 > Alexander Alexander <alexanderwie...@gmail.com> wrote: > > > I was wondering that how I can have for example two different > > "couple-moltype" in free energy part of my *.mdp file in FEP, > > alchemical transformation? The reason for having two is to perturb > > each of them differently in ordered steps. > > You don't quite say what you are trying to do but you can always work > with more than one topology file. I got that one wrong. When you use couple-moltype you obviously want to make a whole molecule disappear without touching the topology. Can't you just do two runs with different couple-moltype? -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
