Dear Gromacs users! I wonder to ask regarding mdp setups for the simulation of membrane bilayers with the introduction of DEFORM (non-equilibrium MD) with the aim to simulate a shearing of the water.
1 - assuming that I'm doing a simulation using semi-isotropic coupling, does the switching of the xy compressibility to zero automatically means switching to NPgT (constant surface tension) ensemble without any further modifications in mdp file? 2 - which of the ensemble should produce more realistic behaviour of the system with the application of the DEFORM along c(x) or c(y) directions? Thank you! -- 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.
