[gmx-users] MD problem with nwall=2

Bogdan Costescu bcostescu at gmail.com
Thu Sep 6 14:46:21 CEST 2012

On Wed, Sep 5, 2012 at 8:37 PM, Peter C. Lai <pcl at uab.edu> wrote:
> Could be a result of not setting x/y compressibility = 0 as the manual
> suggests you should do...

As one who has also tried to use walls recently, I've also found this
statement in the manual, but no further explanation. Anyone cares to
expand on it ?

For testing, I've recently performed a run with compressibility=0 for
z and non-zero for x/y (so, exactly opposite to what the manual
suggests :)). The box deformed as expected in x/y and the pressure
seemed to be maintained correctly. Is there some reason for which this
would be a random (i.e. not easily reproducible) result ? Or are there
some less obvious problems with it ?


More information about the gromacs.org_gmx-users mailing list