[phenixbb] Weight optimization
PAfonine at lbl.gov
Wed May 26 08:30:18 PDT 2010
> Yes, these limits fixed the problem.
thanks for letting know, I'm glad it worked for you!
> But the default values should be 0.02 and 2, respectively, I believe.
Well, I guess better to have it resolution dependent, and best to have
it local per bond or so. I have no intention to open another can of
worms, but where those 0.02 and 2 come from? Can you really see that
level of details at say 2.5A resolution and lower? I guess at that
resolutions they should be both zero. In contrast, at higher resolution
larger deviations are justified just by the data and so larger margins
in restraints should be allowed. I know there is a heap of good papers
on this matter, including the recent ones, and there are long threads on
bb, but to me this question is still somewhat open. May be someone on
the board can thoroughly/convincingly comment on this, summarizing all
Anyway, I agree, 0.05 and 3.5 is probably too generous.
All the best!
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