[phenixbb] wxu_scale is ignored with TLS

Pavel Afonine PAfonine at lbl.gov
Thu Sep 24 13:37:56 PDT 2009

Hi Joe,

thanks for the feedback!

The way it works right now is that when TLS is combined with individual 
ADP refinement the wxu_scale factor is set up by the program and a user 
cannot change it. This is because at some point a few years ago I 
re-refined all structures in PDB where TLS selections are available and 
for each structure I obtained an optimal weight scale, wxu_scale. Then I 
derived a dependency of optimal wxu_scale as a function of resolution 
and this is what is now used. So it is supposed to be good in average, 
but of course there may be outliers. And once again, this is only 
specific to TLS+individual_adp refinement.

It is in my to-do list to change this behavior so a user can still 
change the weight to whatever he/she likes. In fact this was suggested 
by many users in the past.


On 9/24/09 1:28 PM, Joe Krahn wrote:
> When using TLS, the wxu_scale is changed, even if it is given in the 
> input file. IMHO, TLS should only modify the default value, and not a 
> user-defined wxu_scale.
> Thanks,
> Joe Krahn
> _______________________________________________
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> phenixbb at phenix-online.org
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