[phenixbb] Turn off side chain optimizations in phenix real space refine?

Oliver Clarke olibclarke at gmail.com
Thu Jun 10 12:41:55 PDT 2021

From the phenix docs, I can see how to modify this behaviour, but not how to switch it off without just switching to rigid body fitting:

fit = all *outliers_or_poormap outliers_and_poormap outliers poormap Fit side-chains regimes
tuneup = outliers outliers_and_poormap Switch remaining (after map fit) outliers to the nearest rotamer
enabled = True Use rotamer restraints
sigma = Auto The smaller the value, the stronger the restraints
target = max_distant min_distant exact_match fix_outliers Choice for the reference conformation to restrain to

> On Jun 10, 2021, at 3:20 PM, Oliver Clarke <olibclarke at gmail.com> wrote:
> Hi,
> Is there any way to turn off rotamer fitting/side chain optimization in phenix.real_space_refine? Sometimes it seems to do more harm than good, and repositions sidechains completely out of the density, but I couldn't find how to switch it off.
> Cheers
> Oli

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