[phenixbb] How do I turn off sidechain rotamer fitting? (Pavel Afonine)

Pavel Afonine pafonine at lbl.gov
Mon Jul 22 10:21:00 PDT 2013

Hi Joel,

from http://www.phenix-online.org/version_docs/dev-1439/CHANGES :

- Local RSR: residue-by-residue, replaces old fix_rotamers option
   - fits both main chain and sidechain
   - only applies to residues with rotamer outlier, poor CC, or clashes
   - new residue fit serves as torsion restrains for subsequent macro-cycle
   - currently not performed when explicit hydrogens present

To turn this off simply exclude real-space refinement from refinement 

Note, RSR above means Real-Space-Refinement, and not 


On 7/22/13 9:33 AM, Joseph Noel wrote:
> Dear Pavel,
> To clarify, in the latest nightly build, 1435, do you have to click on 
> real space refinement to carry out side chain rotamer fitting? If you 
> just refine xyz I assume side chain rotamer fitting is not enabled, 
> correct?
> Joe Noel

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