[gmx-developers] anisotropic pressure coupling disabled?
Berk Hess
hess at kth.se
Mon Jul 29 13:57:52 CEST 2013
Hi,
It works fine for me with the md integrator.
Maybe you are using vv?
Cheers,
Berk
On 07/29/2013 01:40 PM, David van der Spoel wrote:
> Hi,
>
> I'm trying to run with anisotropic Berendsen pressure coupling but it
> seems that it has been disabled in 4.6 and higher. Anyone know why and
> when?
>
> Even though there may be problems with the ensemble etc. it has
> relaxation properties that are superior to Parrinello-Rahman so it
> would be good to keep it.
>
> Cheers,
More information about the gromacs.org_gmx-developers
mailing list