[phenixbb] DEN refinement using CC instead of Rfree

Jeff Headd jjheadd at lbl.gov
Fri Oct 25 07:04:54 PDT 2013

Hi Morten,

At present DEN only looks at Rfree. Using CC is an interesting idea, but
I'm not sure how involved it would be to implement such a routine.

In theory you should be able to run DEN on a selection, but in my own
simple test this did not work. I'll see if there is a bug that can be fixed.


On Fri, Oct 25, 2013 at 5:34 AM, Morten Grøftehauge <
mortengroftehauge.work at gmail.com> wrote:

> Hi guys,
> Is there any way to do a DEN refinement run where it looks for the best
> map-model CC instead of the best Rfree? Even more useful would be map-model
> CC of selected residues...
> Or can I run DEN refinement on only part of the structure? That should in
> theory be faster. And since the Rfree values for the correct parts of the
> structure would be then fixed then I should get rid of the problem of
> Phenix selecting the refinement weights that result in the structure most
> like the input structure. Does that make sense?
> Cheers,
> Morten
> --
> Morten K Grøftehauge, PhD
> Pohl Group
> Durham University
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
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