[gmx-users] Pressure for froozen atoms

Berk Hess gmx3 at hotmail.com
Thu Aug 27 14:59:30 CEST 2009


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.


> 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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