[gmx-developers] pV term calculated incorrectly

David van der Spoel spoel at xray.bmc.uu.se
Thu Nov 26 08:33:43 CET 2009

Michael Shirts wrote:
> I noticed that the pV term stored in the mdebin when a NPT simulation
> is performed is calculated incorrectly -- it uses the instantaneous
> pressure, when it should be using the applied pressure.  dU = pdV, so
> with constant p, U = \int p dV = p \int dV = pV
> I've written a fix (with full generality for arbitrary stress/strain),
> but have realized I'm not exactly sure which branches I should be
> checking into, and can't figure out exactly which git command I should
> be using from the gromacs web page.  Any hints?
> Best,
> Michael
I'm not sure that anyone is using it, but thanks for fixing. In 
principle it is sufficient if it goes in the master branch I would think.

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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