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Hello,<br>
<br>
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For TLS, the document says,<br>
<br>
"Can I use both TLS and anisotropic ADPs?<br>
Yes, but not for the same atoms - since TLS is essentially
constrained anisotropic refinement, the two methods are
mutually exclusive".<br>
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<br>
this needs to be clarified, I think:<br>
<br>
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.<br>
<br>
Pavel<br>
<br>
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