[gmx-users] Walls and center of mass motion
Anders Støttrup Larsen
anders.sl at gmail.com
Fri Oct 13 15:15:40 CEST 2017
I have been trying to simulate a system containing two walls and a
slab/vacuum. During the simulation water from the slab diffuses into the
vacuum as intended. The problem is that this causes the slab to move in the
z-direction and eventually crash into one of the walls. The slab has a
thickness of 60 Å and there is approximately 220 Å of vacuum at both sides
of the slab.
When using *nwall=2 *GROMACS turns off center of mass motion removal in the
z-direction, is there any way to turn this back on? Or some other solution
that makes sure the slab doesn’t move?
I have attached the relevant part of the mdp.
comm-mode = Linear
pbc = xy
ewald-geometry = 3dc
nwall = 2
wall-type = 12-6
wall-r-linpot = -2
wall-atomtype = c c
wall-density = 40 40
wall-ewald-zfac = 3
More information about the gromacs.org_gmx-users