[gmx-users] Accessing the distance_restraints energy term

[Mark Abraham]

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. 
http://bugzilla.gromacs.org/show_bug.cgi?id=265

Mark