[gmx-developers] virial and pressure in EM

[Erik Lindahl]

Yes, but I think we mean the same thing - since you cannot have a system at absolute zero it’s 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). 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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