[phenixbb] Xray / neutron joint refinement

Tim Gruene tg at shelx.uni-ac.gwdg.de
Fri Jan 16 09:33:35 PST 2015

Hi Anna,

which version of Phenix are you using? If it is from before 2012'ish,
you may fix this by updating Phenix.


On 01/16/2015 05:32 PM, Anna Makal wrote:
> Hi,
> 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
> dataset.
> 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 atoms.
> Is it possible to run joint X-ray neutron refinement in such a manner
> that final H atoms positions are based on neutron data?
> Regards,
> Anna Makal
> _______________________________________________
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> phenixbb at phenix-online.org
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Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen


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