[phenixbb] Clashes problem
Pavel Afonine
PAfonine at lbl.gov
Wed Feb 13 14:44:49 PST 2008
> Based on Ian Tickle's
> paper http://journals.iucr.org/d/issues/2007/12/00/gx5119/gx5119.pdf,
> -LLG is slightly more stable and better than Rfree as a refinement
> indicator.
What does "stable" mean?
> I do have a problem with the default wxc_scale and the optimize_wxc =
> true. But my structure is at low resolution 3.5 A. The default
> wxc_scale really couldn't hold up the geometry and the optimize_wxc =
> true just made it worse. I have to manually set the wxc_scale = 0.1.
This is because optimize_wxc minimizes your Rfree and it does not look
at the geometry (this is said in the Manual): it chooses whatever weight
that gives you the lowest Rfree. I agree that using combined "Rfree +
geometry" could be a better thing to do (especially at lower
resolutions). I'll put it in my list of things to try and implement if
successful.
Pavel.
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