[phenixbb] Iridium hexamine problems with eLBOW
nwmoriarty at lbl.gov
Thu Jul 5 07:53:15 PDT 2012
There are some problems with metal complexes that I'm working to
solve. However, you can also use the geometry in the Chemical
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.
On Wed, Jul 4, 2012 at 1:53 AM, Benoît Masquida
<b.masquida at ibmc-cnrs.unistra.fr> wrote:
> 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.
> Benoît Masquida
> Chargé de Recherche CNRS
> IBMC Strasbourg UPR 9002 ARN
> b.masquida at ibmc-cnrs.unistra.fr
> +33 (0)3 88 41 70 45
> +33 (0)6 70 23 79 50
> +33(0)3 88 60 22 18 (fax)
> phenixbb mailing list
> phenixbb at phenix-online.org
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
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