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

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 this? You don't need them, as phenix.refine will recognize DOD/HOH (water) automatically. Pavel