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

Denny Frost dsfrost at cableone.net
Sat Mar 12 06:09:41 CET 2011

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?
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