[phenixbb] Target weight optimization (wxu_scale and wxu)
pafonine at lbl.gov
Mon Mar 28 14:33:50 PDT 2011
> What is the real meaning of the 'wxu_scale' and 'wu'?
> (scale factor for X-ray/ADP_weight: wxu_scale
> ADP weight scale: wu)
Etotal = wxc_scale * wxc * Exray + wc * Egeom
in "Refinement of coordinates" chapter of phenix.refine manual:
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.
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