[phenixbb] local refinement of target weights?
pafonine at lbl.gov
Tue Oct 4 13:32:58 PDT 2011
> I am wondering if there is a way to restrain geometry target weights for a
> ligand seperate from the rest of the molecule. I would like to impose
> higher restraints for the ligand than that of the protein in the same
> refinement run. Thanks for your help.
currently you can only do it by editing the corresponding esds in ligand
CIF file. By making the esds smaller you will make the corresponding
But in general it is dangerous to do, and normally is not recommended.
If you make the esds too small, that means the corresponding
contribution to overall restraints target arising from that ligand will
be overwhelmingly large, so the restraints from other atoms will be
negligibly small. In practice this means you will get a model with
This is exactly why often the CIF files created by PRODRG do not work
well with phenix.refine (since it sometimes puts very small esds, which
More information about the phenixbb