[gmx-developers] virial and pressure in EM

[Mark Abraham]

Hi,

Better out than in, then :-D

Mark

On Fri, Oct 9, 2015 at 9:46 PM Shirts, Michael R. (mrs5pt) <
mrs5pt at eservices.virginia.edu> wrote:

> You can have a quantity that is well defined in the limit of zero
> temperature.  But again, not clear it's useful even then.
>
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Associate Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434) 243-1821
>
>
>
> On 10/9/15, 3:36 PM, "Erik Lindahl" <erik.lindahl at gmail.com> wrote:
>
> >Yes, but I think we mean the same thing - since you cannot have a system
> >at absolute zero it¹s completely meaningless ;-)
> >
> >Cheers,
> >
> >Erik
> >
> >> On 09 Oct 2015, at 21:27, Berk Hess <hess at kth.se> wrote:
> >>
> >> 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). I¹d 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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