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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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