[phenixbb] average temperature factor

Pavel Afonine pafonine at lbl.gov
Wed Jul 11 11:58:34 PDT 2012

Hi Ursula,

> Is there an easy way to calculate average temperature factors in 
> phenix or another program after ADP + TLS refinement in phenix?

yes. If you PDB file is after phenix.refine run, then the average ADP is 
reported in PDB file header as well as in refinement log file.
For a PDB file you can calculate average ADP using this command:

phenix.pdbtools model.pdb model_statistics=true

It does not matter where PDB file come from as long as ATOM or/and 
ANISOU records contain the correct ADPs.


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