[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 

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?


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