[phenixbb] real space rotamer restrains

Leonid Sazanov sazanov at ist.ac.at
Fri Jan 22 08:58:05 PST 2021


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!


Prof. Leonid Sazanov FRS
IST Austria
Am Campus 1
A-3400 Klosterneuburg

Phone: +43 2243 9000 3026
E-mail: sazanov at ist.ac.at

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