[phenixbb] Local restraints

[Tomas Malinauskas]

Hi Luca,

I typically create a file called restraints.eff containing something like

refinement {
  geometry_restraints.edits {
    bond {
      atom_selection_1 = (chain 'A' and (resid 101 and (name SG )))
      atom_selection_2 = (chain 'A' and (resid 102 and (name SG )))
      distance_ideal = 2.03
      sigma = 0.1
      slack = 0
    }
  }
}

and simply load this file via Phenix GUI. I am not sure if that is
what Phenix developers recommend. I would be curious to know, too.

Best wishes,
Tomas

On Tue, Mar 7, 2023 at 10:44 AM Luca Pellegrini <lp212 at cam.ac.uk> wrote:
>
> How can I freeze a set of atoms in phenix.real_space_refine? I've got an arginine side chain that is consistently misplaced during refinement, and I’d like to restrain its movement. I notice that refinement.geometry_restraints.edits.scale_restraints  is not available anymore, is there another way?
>
> Thanks,
> Luca
>
> Luca Pellegrini, PhD
> Department of Biochemistry
> University of Cambridge
> Cambridge CB2 1GA
> UK
>
>
>
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
> Unsubscribe: phenixbb-leave at phenix-online.org