[phenixbb] on TLS for Phenix refine
pafonine at lbl.gov
Sun Feb 22 09:45:49 PST 2015
> For TLS, the document says,
> "Can I use both TLS and anisotropic ADPs?
> Yes, but not for the same atoms - since TLS is essentially
> constrained anisotropic refinement, the two methods are mutually
this needs to be clarified, I think:
TLS parametrization describes concerted (rigid body) motion of molecules
and their domains that happens regardless the resolution of measured
diffraction data. Therefore TLS model can (and should) be used at any
resolution. However known refinement programs are limited in a sense
that they cannot combine TLS with individual anisotropic ADP refinement
(an atom belonging to a TLS group cannot be refined with individual
anisotropic B-factor); this is purely technical limitation.
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