[phenixbb] selectively remove bond length restraints on atoms

Nathaniel Echols nechols at lbl.gov
Thu Mar 15 10:22:00 PDT 2012

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.


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