[gmx-users] adding walls? to EDL simulation?
adnad at gmx.net
Tue Sep 29 01:43:14 CEST 2015
here is another and better phrasing of my problem. if i have a 3D pbc I
create some sort of "dipol plate". And using only pbc=xy I can not use
Ewald methods (PME) or pressure coupling (manual) without using two walls.
I don't understand the wall-atomtype variable? And how to use walls to
fit my problem?
I just want to realize that the electrostatic force (or better all
forces) of each graphene layer acts only in one z-direction and still
use PME (or something for long range electrostatics) and pressure coupling.
I dont know if it is practical/possible to lower the distance for the
PME, like a cut of distance and to define an empty room bigger then the
On 9/28/15 2:52 PM, Andreas wrote:
> 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
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