[gmx-users] adding walls? to EDL simulation?
Andreas
adnad at gmx.net
Mon Sep 28 14:52:51 CEST 2015
hello users,
I have been building a small system with a graphene layer on each side
(Z-offset water and ions in between). i know which atoms in the top file
belongs two which layer and can easily add a charge. As i have pbc
conditions i would have in my current system both graphene layers
directly next to each other. should i simply make the box bigger, after
having added the solvent (how to decide how big?) and create a sort of
empty space (does a big empty space effect the simulation negatively?)
or can/should an pbc=xy be used with two walls, if so how to setup those
walls?
best regards
Andreas
More information about the gromacs.org_gmx-users
mailing list