Ben
There are some problems with metal complexes that I'm working to
solve. However, you can also use the geometry in the Chemical
Components thus
phenix.elbow --chemical-component=IRI --final-geometry=IRI
or if you use the GUI the image is attached.
Please note that the geometry in the Chemical Components is not
perfect for the hydrogens. I'll put this issue high on my to-do list
and will send you better restraints file soon and fix the algorithm
for future users.
Cheers
Nigel
On Wed, Jul 4, 2012 at 1:53 AM, Benoît Masquida
I experience problems generating a correct CIF file for iridium hexamine (IRI in the eLBOW database).
The geometry is supposed to be octahedral and eLBOW outputs a prism regardless of the options checked in the GUI. eLBOW actually does the same for the octahedral Mg(OH2)6.
Does someone know how to rule this out?
Thanks to everybody.
Ben
-- Benoît Masquida Chargé de Recherche CNRS IBMC Strasbourg UPR 9002 ARN [email protected] +33 (0)3 88 41 70 45 +33 (0)6 70 23 79 50 +33(0)3 88 60 22 18 (fax)
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