[gmx-developers] anisotropic pressure coupling disabled?

[David van der Spoel]

On 2013-07-29 13:57, Berk Hess wrote:
> Hi,
>
> It works fine for me with the md integrator.
> Maybe you are using vv?
Sorry my bad. I wasn't aware of the existence of the new pcoupltype option.
>
> 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,
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se