On Tue, Dec 10, 2013 at 1:47 PM, 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? > Yes, the implementation is a bit broken, and requires that one of ref-t or lambda varies before it even considers the pressure. If you want T constant and P as the replica control variable, you can can only do that by fooling the implementation by having T vary in tiny increments. Mark > > 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.