Hello Gromacs users, I am using version 2018.1.
I have a system in an infinite slab configuration (periodic in the x and y dimensions; in the z dimension, the atoms are permanently confined to 1/3 of the unit cell length with the remainder vacuum). I am interested in simulating the system with 3D PBC and PME. Since I am only interested in the behavior of a single infinite slab, interactions between images of the slab in the z-dimension are unwanted. The 3dc correction seems like a useful way to increase the realism in my simulations. However, grompp generates a warning: "With PME and ewald_geometry = 3dc you should use pbc = xy" As I understand it, 3dc is a correction for periodicity in the z-dimension. Is pbc=xyz inappropriate? Best, Eric -- 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.
