[phenixbb] real space rotamer restrains
Leonid Sazanov
sazanov at ist.ac.at
Fri Jan 22 08:58:05 PST 2021
Hi,
Is there somewhere a description of all the new parameters in
phenix.real_space_refine rotamer restrains?
I mean
rotamers {
fit = all *outliers_or_poormap outliers_and_poormap outliers poormap
restraints {
enabled = True
sigma = Auto
target = max_distant min_distant exact_match fix_outliers
}
tuneup = outliers outliers_and_poormap
}
What is poormap?
What is the range of Sigma?
What are those types of target?
With the latest nightly build, with default parameters starting model
with 1% of rotamer outliers ends up with 10% (not using local_search, as
it was done before).
To minimise number of outliers, which parameters can be changed?
Lower Sigma? Switch on tuneup?
Thanks for any info!
Leonid
--
Prof. Leonid Sazanov FRS
IST Austria
Am Campus 1
A-3400 Klosterneuburg
Austria
Phone: +43 2243 9000 3026
E-mail: sazanov at ist.ac.at
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