[phenixbb] anisotropic refinement and hydrogens in coot.
mcollins at convex.hhmi.columbia.edu
Mon Aug 25 05:27:40 PDT 2008
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
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?
More information about the phenixbb