[gmx-users] Walls and center of mass motion

[Anders Støttrup Larsen]

Any ideas?

Anders

On Fri, Oct 13, 2017 at 3:15 PM, Anders Støttrup Larsen <anders.sl at gmail.com
> wrote:

> Hi all
>
> 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
>
>
>
> Anders
>
>
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