[gmx-developers] Re: Bug in distance restraint code?

Berk Hess gmx3 at hotmail.com
Fri Jul 26 10:15:13 CEST 2002

>From: "K.A. Feenstra" <Feenstra at chem.vu.nl>
>To: gromacs at gromacs.org
>CC: Gromacs Developers Mailing List <gmx-developers at gromacs.org>
>Subject: [gmx-developers] Re: Bug in distance restraint code?
>Date: Wed, 24 Jul 2002 08:23:01 +0200
>Michael Patra wrote:
> >
> > Hello!
> >
> > I have encountered a problem with using distance restraints as specified 
>in the
> > [ distance_restraints ] section. From my analysis my "educated guess" is 
> > this problem becomes relevant if two parts of a molecule are only 
>connected by
> > a distance restraint but not by a normal bond, and one part wraps over a 
> > boundary.

This is a known problem, which has been fixed for the next major release.
I do not think there is a workaround for the current version.
The fix has been enetered in the CVS several months ago. If you really need 
you can obtain the latest code via CVS. Instructions can be found at:


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