[gmx-users] PRESS-XX, PRESS-YY, PRESS-ZZ in .edr file

[David van der Spoel]

Den 2019-08-05 kl. 05:48, skrev Anh Vo:
> Hi all,
> 
> I have searched online and GROMACS documentation for this question but I
> haven't found any clear definition yet. Please help me to clarify it.
> 
> In the output .edr file, there are PRESS-XX, PRESS-YY and PRESS-ZZ options.
> What do they represent? Are they principal pressures (stresses) averaged for
> all atoms during the simulation?
> What is the difference between those options and PRESSURE option?
> 
> Thank you very much.
> 
> Best,
> Anh Vo
> 
THe pressure is a tensor, see manual.

-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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