[phenixbb] DEN refinement using CC instead of Rfree

Nathaniel Echols nechols at lbl.gov
Fri Oct 25 07:21:59 PDT 2013

On Fri, Oct 25, 2013 at 7:04 AM, Jeff Headd <jjheadd at lbl.gov> wrote:

> 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.

I may be mistaken, but I think the torsion dynamics can only be run on the
entire structure - there is an atom selection parameter for it in
phenix.refine, but this doesn't actually do anything.

It wouldn't make the program faster anyway, because it's refining against
reciprocal space data, and the FFT is the main bottleneck.  It would be
interesting to try doing this in real space, though.

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