[phenixbb] TLS refinement in phenix
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
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.
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