[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
strategy.
Note, RSR above means Real-Space-Refinement, and not
Reciprocal-Space-Refinement.
Pavel
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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