[gmx-users] Skewed box using Parrinello-Rahman pressure coupling
gmx3 at hotmail.com
Wed Feb 20 12:14:27 CET 2008
> Date: Wed, 20 Feb 2008 12:01:59 +0100
> From: stephane.teletchea at jouy.inra.fr
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Skewed box using Parrinello-Rahman pressure coupling
> 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
Yes, it is: revision 220.127.116.11 of pbc.c.
It just adds "2*" in front of BOX_MARGIN.
Express yourself instantly with MSN Messenger! Download today it's FREE!
More information about the gromacs.org_gmx-users