Hello, I am performing constant pressure replica exchange across a phase transition, and as one might expect the associated change in volume is causing exchange issues and many of my replicas are not efficiently crossing the phase transition.
I noticed some papers that claim volume-temperature replica exchange (VTREMD) can help solve this issue (https://doi.org/10.1063/1.1652015 and https://doi.org/10.1016/j.cpc.2014.11.021). The main idea is to have a grid of replicas in volume-temperature space that can exchange. Dietmar Paschek published a code some time ago for performing VTREMD with GROMACS 3, but I have not seen any recent activity. My question: is there an easy way of implementing VTREMD with recent versions of GROMACS? If not, is there a better way of tackling this issue? Best regards, Dan Kozuch -- 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.
