[gmx-users] Skewed box using Parrinello-Rahman pressure coupling
stephane.teletchea at jouy.inra.fr
Thu Mar 6 13:57:31 CET 2008
Berk Hess a écrit :
> I now realized that my fix what completely incorrect.
> I wanted to multiply the margin of 0.0001 by 2, not the factor 0.5.
> But my mistake means that is now given an error when the off diagonal
> element is relatively more than 1 instead of more than 0.5.
> This is a far too weak check.
> So I would not expect any fatal errors any more with this incorrect check.
> Therefore I don't understand why you still get errors.
> Could you try changing BOX_MARGIN to 0.5005, as it currently is in
> version 4.0?
We thus need a hot fix for 3.3.3?
Do you have by any hazard
constraints = all-bonds
if so, could you check if the run has the error with h-bonds?
In my case that solved the issued with the error message. I suspect a
rounding problem but i have not figured out it yet (not really searched
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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