[phenixbb] TLS refinement in phenix

Vellieux Frederic Frederic.Vellieux at ibs.fr
Fri Jul 2 12:16:56 PDT 2010

What I meant is that they do not correspond to full anisotropic 
refinement (6 parameters for an ellipsoid) for each atom. Nothing more 
was meant.

Pavel Afonine wrote:
>> They are "pseudo-ANISOU" records that contain the TLS contribution. 
>> Nothing to worry about, they are not "real" ANISOU records as in the 
>> case of anisotropic temperature factor refinement. 
> Now I don't understand this -:) What are the "pseudo-ANISOU", "real" 
> ANISOU ? I think it's just good to realize which model 
> parameterization is used and what it means, then there will be no 
> surprise-results. TLS is a constrained anisotropic refinement.
> Following your "pseudo" vs "real" analogy, we can then call 
> coordinates in ATOM records obtained after NCS constrained refinement 
> as "pseudo-ATOM", and those obtained after regular restrained 
> refinement as "real" ones.
> Pavel.
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