[phenixbb] ADP refinement selection
Pavel Afonine
pafonine at lbl.gov
Thu May 26 11:05:28 PDT 2011
Hi Christian,
the problem is that you did not ask phenix.refine to refine the rest of
the atoms isotropically (with your command below you only refine
anisotropic ADPs of atoms in chain Q, and the B-factors of all the other
atoms are not refined):
> adp {
> individual {
> anisotropic = "chain Q"
> }
I would do it like this:
adp {
individual {
anisotropic = chain Q and element CL
isotropic = not (chain Q and element CL)
}
}
Pavel.
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