[phenixbb] anisotropic refinement and hydrogens in coot.
Mark Collins
mcollins at convex.hhmi.columbia.edu
Mon Aug 25 05:27:40 PDT 2008
Hello again,
When selecting groups within a pdb file for anisotropic refinement, i.e.
portions of the structure will be anisotropic and the rest will be
isotropic. Would it be better to
a) select any atoms below a user defined Bfactor limit
b) select only residues with all atoms below a user defined Bfactor limit
c) select any residue with a residue average below a user defined Bfactor
limit
My concerns with these options are
(a) may give only some atoms within a particular residue, is that ok?
(b) could limit the anisotropic selction beacuse a residue with all but
one atom under the limit would be excluded. Does (c) really solve both
these problems? Or are there other options I'm missing?
Thanks,
Mark
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