[phenixbb] can phenix.refine calculate r_work and r_free without doing refinement?

Pavel Afonine PAfonine at lbl.gov
Mon Feb 2 15:06:13 PST 2009


Hi Scott,

yes, "model_vs_data" does exactly this task:

phenix.model_vs_data model.pdb data.mtz

To see more options, just type "phenix.model_vs_data" and hit Enter.

You can also use phenix.refine for this:

phenix.refine model.pdb data.mtz strategy=none main.number_of_macro_cycles=1

Pavel.


On 2/2/2009 2:55 PM, Scott Classen wrote:
> Hi all,
>
> I was wondering if phenix can calculate r_work and r_free without  
> refinement, sort of like the model_stats from CNS.
>
> Thanks,
> Scott
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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