Hi there, In theory you may use any parameter in the Hamiltonian, but I'm pretty sure Gromacs' REMD applies parallel tempering for temperature only. I never looked at the actual code, but I wouldn't be surprised if it didn't even check for differences in pressure between replicas and that's why it reports that the thermodynamic states are the same.
In any case, wait for the experts to answer, they know a lot more than me for sure. Best regards, João On Tue, Dec 10, 2013 at 3:47 AM, Jianguo Li <ljg...@yahoo.com.sg> wrote: > Dear All, > > Is it possible to do pressure based replica exchange simulations in > gromacs? Basically I want to do replica exchange simulations for my > membrane system at different surface tensions. If I just set different > pressures in the mpd file, then the mdrun will complain "systems are all > the same, there is nothing to exchange". Is there any other parameters I > need to set? > > Thanks a lot! > > Jianguo > -- > 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.
