[phenixbb] DEN refinement using CC instead of Rfree

Jeff Headd jjheadd at lbl.gov
Fri Oct 25 07:34:10 PDT 2013

Nat is correct, torsion dynamics at present can only be run on the entire
structure. He's also correct that using a selection won't speed up the
process, I meant to mention that in my original message, so thanks for


On Fri, Oct 25, 2013 at 10:21 AM, Nathaniel Echols <nechols at lbl.gov> wrote:

> 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.
> -Nat
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