[phenixbb] wxu_scale during TLS + INDIVIDUAL_ADP refinement

Pavel Afonine PAfonine at lbl.gov
Thu Sep 6 10:13:25 PDT 2007

Hi Jose,

> 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.)

OK, this is usually good thing to do.

>  In order to test different restraints for ADP´s refinement, I have 
> changed the value of the wxu_scale from the default. 

Yes, this is the way how you change the strength of ADP restraints in 
all cases except when you do combined "TLS+individual ADP" refinement. 
In order to make the refinement very robust and efficient we re-refined 
~350 TLS containing structures from PDB performing the grid search for 
wxu_scale parameter and we found some optimal values for wxu_scale as a 
function of resolution. We use these values in automatic adjustment that 
you are mentioning. So currently there is no way you can turn off this 
adjustment; however I realize that users may want to play with wxu_scale 
themselves and skip the adjustments so I will provide this option in future.

Just out of curiosity, do you have any particular reason to change 
wxu_scale in TLS+ADP refinement?

Let me know if you have any questions.

More information about the phenixbb mailing list