[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.
-Nat
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