[phenixbb] Planarity restraint for covalent linkage

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Wed Jul 21 14:11:09 PDT 2010

> I'm trying to refine a thioester linkage (CoA to
> glutamate). Is it possible to define planarity restraints in a
> refinement.geometry_restraints.edits file along with bonds and
> angles?

Yes, this was added recently by Jeff. In the 1.6.3 release
you can define custom planarities like this:

refinement.geometry_restraints.edits {
  planarity {
    action = *add delete change
    atom_selection = chain A and resid 123 and (name C or name N or name O)
    sigma = 0.02


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