[phenixbb] wxu_scale during TLS + INDIVIDUAL_ADP refinement
PAfonine at lbl.gov
Thu Sep 6 10:13:25 PDT 2007
> 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