[gmx-users] Position restrains calculation of virial

[Alessandra Villa]

Hi Johannes,

On Wed, Jan 8, 2020 at 11:29 AM Johannes Hermann <johannes.hermann at tum.de>
wrote:

> Dear all,
>
> how is the virial computed when position restraints are applied? Are
> forces due to position restrains included or excluded?
>
>
Yes the the forces due to position restrains are included.

But I think that this does not necessary imply  that  the pressure is well
defined in NVT with position restrains
I recall that you had such a question a while ago
"Is the pressure well defined when I use position restrains
in NVT?"

Best regards
Alessandra

> Thanks!
>
> All the best
>
> Johannes
>
> --
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> *Johannes Hermann, M.Sc.*
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