[gmx-users] Accessing the distance_restraints energy term
Mark.Abraham at anu.edu.au
Tue Dec 2 02:48:07 CET 2008
Chris Neale wrote:
> Thanks Mark for your assistance.
> I have discovered the source of my problems in getting
> distance_restraints working. Without disre=simple in the mdp file,
> disre=no is assumed and, according to the manual:
> "no distance restraints (ignore distance restraint information in
> topology file)"
> While I admit that this information was readily available to me, it is
> so counter-intuitive to me
> that a defined distance restraint would simply be ignored that I am
> posting the solution here in case anybody else gets confused on this topic.
Indeed. I made a bugzilla enhancement request on this topic.
More information about the gromacs.org_gmx-users