[phenixbb] WAS: changing TLS groups mid refinement

[Pavel Afonine]

Dear Phil,

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.

Pavel.