[phenixbb] TLS refinement in phenix
PAfonine at lbl.gov
Fri Jul 2 09:37:42 PDT 2010
> 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
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