[gmx-users] Surface tension readings in NVT vs NPT simulations

David van der Spoel spoel at xray.bmc.uu.se
Sat Mar 12 09:44:48 CET 2011

On 2011-03-12 06.09, Denny Frost wrote:
> I am running MD simulations on Liquid/Liquid interfaces and measuring
> the interfacial tension between them.  I have found that the readings in
> NVT simulations are close to experimental values, but have a lot of
> variation.  I run NPT simulations on the exact same system and find the
> results show very little variation, but the values are far from
> experimental results.  Does anyone know why this happens?
Please be more specific. How do you do NPT simulations? This may 
influence the result. To get good result I would suggest to do pressure 
coupling only in the normal direction and to turn off dispersion 
corrections to the pressure.

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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