Hi all: We are interested to do expanded ensemble simulations (such as simulated tempering) on GROMACS. Extensive fiddling with the settings and googling on other people's experience suggests that these simulations must use the md-vv integrator, which in turn is compatible with Berendsen or MTTK coupling for pressure. However, MTTK does not work with constraints, which are needed for the forcefields. Berendsen can handle constraints but is not recommended for preserving thermodynamic ensembles. Any ideas on how one should proceed?
Many thanks for your thoughts. Gregory -- 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.
