Hi everyone, I am trying to simulate a crystal slab using 3dc Ewald correction and PBC in xyz with dimensions 3.5nm*4.4nm*3.2nm and with the box length of more than 3xZ in the z-direction with my slab in the center of the box, as recommended in GROMACS manual. I am getting the following warning:
"With PME and ewald_geometry = 3dc you should use pbc = xy" I looked at different mail list I could find on internet listed below: https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2017-June/113997.html https://www.mail-archive.com/gromacs.org_gmx-users@maillist.sys.kth.se/msg27043.html https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2018-February/118464.html I couldn't find any justification of why we need to used pbc in xy direction and how it will take care of periodicity in z-direction which was used in the original paper https://aip.scitation.org/doi/10.1063/1.479595. I also want to know if I can ignore this warning and what could be the repercussions of ignoring this warning? I have already tried using the 2018 version of GROMACS as suggested in one of the mail lists but warning persist. Thanks! Lakshman -- 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.
