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. Berk.
Is the fix committed already, i cannot get it from the current cvs repository?
Cheers, Stéphane -- 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 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
