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

[David van der Spoel]

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