[gmx-developers] virial and pressure in EM

[Berk Hess]

The pressure is also well defined, it simply has no or zero kinetic energy contribution. How useful this is is another question.

Cheers,

Berk

On Oct 9, 2015 9:20 PM, Erik Lindahl <erik.lindahl at gmail.com> wrote:
>
> The virial is well-defined, but not the pressure (since we do not have any temperature). I’d vote for removing it.
>
> Cheers,
>
> Erik
>
> > 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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