[phenixbb] selectively remove bond length restraints on atoms

[Nathaniel Echols]

On Thu, Mar 15, 2012 at 8:20 AM, Maxime Cuypers <cuypers at ill.fr> wrote:
> What is the best way to selectively remove bond length restraints on some
> selected atoms for phenix.refine?

This isn't a perfect solution, but I recently added an option to
change the weight on selected geometry restraints:

refinement.geometry_restraints.edits {
  scale_restraints {
    atom_selection = chain A and resseq 1000 and name MG
    scale = 0.0
    apply_to = *bond
  }
}

The intended purpose was actually to increase the geometry weight on
problematic regions of the structure, but the reverse should be
possible.  Note however that this will effectively cancel out *all*
bond restraints for the selection, not a specific linkage.

-Nat