[phenixbb] WAS: changing TLS groups mid refinement
PAfonine at lbl.gov
Mon May 17 20:52:33 PDT 2010
on a further thought about your "Longer version":
> Default behavior yields:
> Final: r_work = 0.1898 r_free = 0.2479 bonds = 0.007 angles = 1.114
> Truncate=yes data yields:
> Final: r_work = 0.1932 r_free = 0.2473 bonds = 0.007 angles = 1.113
these Rfree-factor results above seem "identical" to me (we can compare
them since they were the same for both refinements).
Indeed, 0.006% difference - well, this is close to FFT vs direct
summation impact -:)
Also, see one of my previous posts about possible deviations in
R-factors within similar refinement runs. The context was somewhat
different but the basic idea stands.
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