[phenixbb] How does phenix handle deuterium atoms in neutron diffraction data?
pafonine at lbl.gov
Fri Aug 2 10:59:46 PDT 2013
> I'm performing a joint neutron-xray refinement with phenix, for a
> dataset collected from a crystal exchanged with deuterated water, ie,
> all exchangeable H atoms are replaced by D.
> I was wondering whether phenix has libraries of .cif dictionaries (or
> equivalent) in order to handle the name "D" of some "H" atoms in the
> .pdb files?
you can have HOH or DOD or any mixture. Are you having any problem with
You don't need them, as phenix.refine will recognize DOD/HOH (water)
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