Hi, You can only specify one moleculetype, but that entity can have more than one molecule in it. So, make a salt pair moleculetype with at atoms section that has the two ions you want, and make sure their coordinates are in adjacent atom entries in the coordinate file in the right order for the moleculetypes in your system in the usual way.
On Sat, Dec 9, 2017, 8:00 AM Jo <jojo412...@gmail.com> wrote: > Hello, > > I would like to use the 'free-energy' function in gromacs to perform the > gradual insertion method to calculate chemical potential. In doing so, I > would like to use 'couple-moltype' to specify the molecule type of the > molecule that I inserting. However, I am inserting 2 molecule types (Na > and Cl, defined as 2 molecule types). Is there a way that I can tell > gromacs to include both molecules insertions in the free energy > calculation? In the documentation, I could only find how to specify 1 > molecule for the calculation. > > Thank you, > > Jo > -- > 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. > -- 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.
