[gmx-users] How DispCorr influsnces pressure
David van der Spoel
spoel at xray.bmc.uu.se
Fri Nov 18 19:59:18 CET 2011
On 2011-11-18 19:52, Dr. Vitaly V. Chaban wrote:
> Dear all:
> Could anybody comment about why "DispCorr=EnerPres" influences
> pressure so drastically? For certain system of liquid/vapor interface,
> we get P_zz (perpendicular to the interface) = -7 (with correction)
> and +4 without correction. The statistics is a few nanoseconds, so
> this cannot be just a result of large fluctuations.
> Thanks in advance.
Dispcorr is only for homogeneous liquids. It should not be used for
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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