[phenixbb] Target weight optimization (wxu_scale and wxu)

Zhang yu phenixzyfish at gmail.com
Mon Mar 28 15:47:46 PDT 2011


Pavel,

Thanks

Yu


2011/3/28 Pavel Afonine <pafonine at lbl.gov>

>  Hi Yu,
>
>
>
> What is the real meaning of the 'wxu_scale' and 'wu'?
>
> (scale factor for X-ray/ADP_weight: wxu_scale
> ADP weight scale: wu)
>
>
> see formula
>
> Etotal = wxc_scale * wxc * Exray + wc * Egeom
>
> in "Refinement of coordinates" chapter of phenix.refine manual:
>
> http://phenix-online.org/documentation/refinement.htm
>
> Same for refinement of ADPs.
>
>
> During ADP refinement, it is suggested to refine the 'wxu_scale', what if I
> change the value of 'wu'?
>
>
> It is not suggested to do at all (I mean you can do it of course but it's
> not something that we recommend doing routinely). The default should be just
> fine. However at the end of refinement you may want to tune up the weights
> to get the best refinement statistics (in terms of R-factors), and in that
> case you use "optimize_wxc=true" and/or "optimize_wxu=true". Only in some
> weird cases when none of the above works well, you may want to try playing
> with wxc_scale and wxu_scale (out of desperation, I would say).
>
> Please let me know if it's still not clear.
>
> Pavel.
>
>
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