[phenixbb] How does phenix handle deuterium atoms in neutron diffraction data?

Pavel Afonine pafonine at lbl.gov
Fri Aug 2 10:59:46 PDT 2013

Hi Javier,

> 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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