[phenixbb] Different stats with different number of macrocycles
Phil Jeffrey
pjeffrey at princeton.edu
Thu May 4 14:26:30 PDT 2017
But the variable weighting scheme that phenix.refine uses actually
causes problems with this - the optimal weight(s) for cycle 1 is most
assuredly not the optimal weight for cycles 2....n and it even does this
with converged high resolution structures, so it's not just a result of
the usual violence I do to structures when rebuilding them.
I think this trend of the first cycle weight being an outlier is quite
possibly the source of what Pat is seeing, and it's not clear to me why
phenix.refine does this where I see a lot less of it (if any at all) in
Refmac.
Phil Jeffrey
Princeton
On 5/4/17 2:36 PM, Schnicker, Nicholas J wrote:
> Hi Pat,
>
>
> I believe they suggest using target weight optimization in this case. It
> can be specified on the command line as below:
>
>
> optimize_xyz_weight=true optimize_adp_weight=true
>
>
> I've found for a couple structures I had to use this or else the
> geometry was much worse. They also recommend to use this in the last
> round of refinement.
>
>
> Cheers,
>
> Nick
>
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