[phenixbb] TLS refinement in phenix

Pavel Afonine PAfonine at lbl.gov
Fri Jul 2 06:19:16 PDT 2010

> TLS is nothing but a cheaper (parameter wise) way to incorporate 
> anisotropic aspects in the refinement when the resolution is not as 
> high as, lets say 1.5A. 

This is one way of looking at this. The other one, that I prefer, is to 
look at this as a way of modeling different kinds of atomic/molecular 
motions, and therefore to have a more sensible physical model for them 


So, ideally, one would use TLS at any resolution.

> Now, it depends on the individual developers how they want to write 
> the output. Refmac does it in the header of the pdb, Phenix does it 
> right after the ATOM record.

I was thinking that the latest versions of Refmac output total ADP too 
(or at least there is an option for this)... Can someone clarify this?


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