Hi Pavel,<br><br>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.<br>
<br>Ursula<br><br><div class="gmail_quote">On Wed, Jul 11, 2012 at 11:58 AM, Pavel Afonine <span dir="ltr"><<a href="mailto:pafonine@lbl.gov" target="_blank">pafonine@lbl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi Ursula,<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Is there an easy way to calculate average temperature factors in phenix or another program after ADP + TLS refinement in phenix?<br>
</blockquote>
<br></div>
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.<br>
For a PDB file you can calculate average ADP using this command:<br>
<br>
phenix.pdbtools model.pdb model_statistics=true<br>
<br>
It does not matter where PDB file come from as long as ATOM or/and ANISOU records contain the correct ADPs.<br>
<br>
Pavel<br>
______________________________<u></u>_________________<br>
phenixbb mailing list<br>
<a href="mailto:phenixbb@phenix-online.org" target="_blank">phenixbb@phenix-online.org</a><br>
<a href="http://phenix-online.org/mailman/listinfo/phenixbb" target="_blank">http://phenix-online.org/<u></u>mailman/listinfo/phenixbb</a><br>
</blockquote></div><br><br clear="all"><br>-- <br>Ursula Schulze-Gahmen, Ph.D.<br>Assistant Researcher<br>UC Berkeley, QB3<br>356 Stanley Hall #3220<br>Berkeley, CA 94720-3220<br><br>