[gmx-developers] virial and pressure in EM

Erik Lindahl erik.lindahl at gmail.com
Fri Oct 9 21:20:33 CEST 2015

The virial is well-defined, but not the pressure (since we do not have any temperature). I’d vote for removing it.



> On 09 Oct 2015, at 21:19, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> Hi,
> We compute and report the virial and pressure while doing EM. It's well defined, but is it good for anything? Can we remove it to simplify the code?
> Mark
> -- 
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