[phenixbb] refine : a priori TLS tensor eigenvalues
pafonine at lbl.gov
Thu Oct 21 08:45:40 PDT 2010
> thanks, phenix.tls looks helpful.
oh, good, I'm glad you find it helpful!
> .... and if the input pdb has derived anisou/B's, could this
> potentially interfere in the TLS protocol? i.e. would it be wiser to
> simply reset them every time?
It shouldn't really matter for phenix.refine. Probably it's better if
you feed in a PDB file with total B-factors in rather than residual, but
honestly I wouldn't expect any significant difference. Of course, if you
want to have a rock solid answer then just try using both approached and
compare the difference.
> i know ADP's/Bisos are derived from TLS matrices,
Only TLS component is derived from TLS matrices. This is explained here:
see article "Atomic Displacement Parameters (ADPs), their
parametrization and refinement in PHENIX".
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