[phenixbb] Xray / neutron joint refinement
leif.hanson at gmail.com
Fri Jan 16 09:37:33 PST 2015
If possible try a different, perhaps more modern structure than 5PTI.
On Fri, Jan 16, 2015 at 12:33 PM, Tim Gruene <tg at shelx.uni-ac.gwdg.de>
> 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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> Dr Tim Gruene
> Institut fuer anorganische Chemie
> Tammannstr. 4
> D-37077 Goettingen
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