[gmx-developers] virial and pressure in EM

[Shirts, Michael R. (mrs5pt)]

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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