[gmx-users] Pressure for froozen atoms

[Berk Hess]

Hi,

Gromacs does not do anything special for frozen atoms.
You have to make sure that you do not calculate forces between frozen atoms,
if you want the virial to be correct.

Berk

> Date: Thu, 27 Aug 2009 14:46:47 +0200
> From: alexander.herz at mytum.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Pressure for froozen atoms
> 
> Hi guys,
> 
> does gromacs use the following scheme to calculate the virial/pressure
> for systems including froozen atoms:
> http://www.ccp5.ac.uk/infoweb/wsmith22/wsmith22/wsmith22.html
> ??
> 
> Thx,
> Alex
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