[phenixbb] Refinement - addition/clarification
pafonine at lbl.gov
Tue Mar 31 11:15:43 PDT 2015
A small addition/clarification:
>> How do tell phenix.refine to not move my HEM ligand around?
> yes, you can exclude selected atoms from refinement of coordinates
> in Phenix refinement GUI:
> Refinement settings -> Modify selection for: XYZ coordinates ->
> Edit -> type atom selection in "Edit selected" field (under XYZ
> refinement) like "chain A and resseq 1" or "chain A and resname ATP"
this will define what atoms to refine. In example above only coordinates
of atoms belonging to "chain A and resseq 1" will be refined. You can
negate it "not (chain A and resseq 1)" so that all but coordinates of
atoms belonging to "chain A and resseq 1" will be refined.
More information about the phenixbb