Hi Pavel,
Yes, I see the baverage in the header of the pdb file. But I would like to
get the baverage for the different chains in the structure. I tried using
"phenix.pdbtools model.pdb model_statistics=true" on separate chains, but I
don't get a value for Baverage from this.
Ursula
On Wed, Jul 11, 2012 at 11:58 AM, Pavel Afonine
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.
Pavel ______________________________**_________________ phenixbb mailing list [email protected] http://phenix-online.org/**mailman/listinfo/phenixbbhttp://phenix-online.org/mailman/listinfo/phenixbb
-- Ursula Schulze-Gahmen, Ph.D. Assistant Researcher UC Berkeley, QB3 356 Stanley Hall #3220 Berkeley, CA 94720-3220