[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,




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