[gmx-users] Meaningless pressure values: NVT and NVE ensembles
mark.j.abraham at gmail.com
Wed Nov 5 12:59:23 CET 2014
Tiny systems will take a long time to show a converged value of pressure.
See http://www.gromacs.org/Documentation/Terminology/Pressure. No
observation of pressure in Gromacs is meaningful without mention of the
length of post-equilibration measurement time and the error estimate gmx
On Wed, Nov 5, 2014 at 12:46 PM, Francesco Mambretti <
francesco.mambretti at studenti.unimi.it> wrote:
> Thanks for the suggestion, but I fear it is not my case.
> I obtain the same
> meaningless results with version 5.0.2 installed
> on another pc of my university.
> I suspect it is something in Gromacs procedure
> for computing pressures.
> However, thanks
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