[gmx-developers] anisotropic pressure coupling disabled?

[Erik Lindahl]

Everything is relative - I think we added it in 2001 ;-)

Erik 

Erik Lindahl <erik.lindahl at scilifelab.se>
Professor of Biophysics
Science for Life Laboratory
Stockholm University & KTH
Office (SciLifeLab): +46 8 524 81567
Cell (Sweden): +46 73 4618050
Cell (US): +1 267 3078746


On 29 jul 2013, at 14:14, David van der Spoel <spoel at xray.bmc.uu.se> wrote:

> 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
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