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31 Mar
2015
31 Mar
'15
6:15 p.m.
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. Pavel