[gmx-users] PBC for ewald-geometry 3dc warning
Lakshman Ji Verma
lakshmanjivrm at gmail.com
Sat Oct 6 17:53:19 CEST 2018
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:
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
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.
More information about the gromacs.org_gmx-users