[gmx-users] Skewed box using Parrinello-Rahman pressure coupling
stephane.teletchea at jouy.inra.fr
Wed Feb 20 12:01:59 CET 2008
Berk Hess a écrit :
> That good news.
> While looking at the code again just now,
> I realized what the actual problem is.
> The check before and after the box correction are both done with BOX_MARGIN,
> which can lead to the problem you observed when the last bit of the box
> is rounded in an unlucky fashion. So even with your change the problem could still occur.
> A real fix is adding a factor 2 (2*) in front of BOX_MARGIN in src/gmxlib/pbc.c.
> I have added this fix for the 3.3.3 release.
Is the fix committed already, i cannot get it from the current cvs
Stéphane Téletchéa, PhD. http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901
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