[phenixbb] Xray / neutron joint refinement
amakal at chem.uw.edu.pl
Fri Jan 16 08:32:11 PST 2015
I have just done a joint x-ray / neutron refinement in Phenix using
5PTI structure and data from PDB.
The input contains H atoms, with positions as refined against neutron
In the resulting model, all H atoms ended up in 'idealized X-ray'
positions (C-H distance of 0.96A), just as they would if I performed
refinement against xray data only with riding model for H hydrogen
Is it possible to run joint X-ray neutron refinement in such a manner
that final H atoms positions are based on neutron data?
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