[phenixbb] wxu_scale during TLS + INDIVIDUAL_ADP refinement

Jose M de Pereda pereda at usal.es
Thu Sep 6 06:57:14 PDT 2007

Dear colleagues,

I am refining a structure with phenix.refine (cci_apps 2007_08_18_1856). 
The strategy includes refinement of tls, individual_adp, and 
individual_sites (during the same run.)
In order to test different restraints for ADP´s refinement, I have 
changed the value of the wxu_scale from the default. Yet, the value of 
the wxu_scale parameter is always automatically reset to the same value 
as indicated in the log file under the section "Automatic adjustment due 
to TLS refinement". That is, phenix.refine uses in all cases the same 
wxu_scale independently of the value I set in the definitions file.

Of course, when TLS refinement is not done, the wxu_scale value remains 
as specified.
I would appreciate if someone could indicate me how to modify the ADPs 
restraints when doing TLS refinement.



Jose M de Pereda, PhD
Centro de Investigación del Cáncer
Spanish National Research Council - U. Salamanca
Campus Unamuno s/n
E-37007 Salamanca, Spain
Phone:  +34-923-294819
Fax:    +34-923-294795

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