[cctbxbb] crystal packing/unit cell question
jgrant at smith.edu
Thu Nov 3 03:58:34 PDT 2011
I am new to cctbx and crystallography in general. I am trying to
take a pdb file and produce a representation of the crystal, similar
to the symmetry mates produced in pymol. I have used cctbx to apply
the symmetry operators, but this gives atomic coordinates that are
quite spread out. I think what I want to do is to fill the unit
cell, or in some way extract crystal packing information.
I would like, in the end, to be able to build files with a physically
realistic representation of different sized crystals, so I can go on
to study the interactions of molecules within those crystals.
Is there a way to do this in cctbx?
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