[phenixbb] real space residuals

Nathaniel Echols nechols at lbl.gov
Mon Sep 26 13:04:15 PDT 2011


These all output correlation coefficients, not residuals.

On Mon, Sep 26, 2011 at 1:02 PM, Pavel Afonine <pafonine at lbl.gov> wrote:
> Hi,
>
> option 1:
>
> phenix.model_vs_data model.pdb data.mtz comprehensive=true
>
> will output map CC per atom or per residue.
>
> option 2:
>
> phenix.real_space_correlation
>
> can be used if more fine-tuning is needed.
>
> option 3:
>
> phenix.get_cc_mtz_mtz
> and
> phenix.get_cc_mtz_pdb
>
> Also, it is under 30 lines of Python code if using CCTBX.
>
> Pavel
>
>
> On 9/26/11 12:56 PM, Bradley Hintze wrote:
>
> Hey phenix,
> I see a util for real space correlation. Real space residuals are slightly
> different. Is the a tool to calculate RSR in phenix?
>
> --
> Bradley J. Hintze
> Duke University
> Graduate Student
> Department of Biochemistry
>
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