Hello,
I am trying to use SAXS data to refine a structure which has potassium ion
bound to it. When I try to run the script I get the following error:
File "/usr/software/xplor-nih/python/solnXRayPotTools.py", line 558, in calc_f
(a,b) = atomicFormFactor[ name ]
KeyError: 'K'
What I understand is that the program can not find the form factor data for
potassium ion. From the documentation of “create_SolnXRayPot” it seems it is
possible to add that data directly when initializing the class, but also there
are other methods that suggest the same, so I’m a little confused about how to
use them and the input as well. I would appreciate any suggestion about what
the best way to add the missing data. I’m currently using Xplor-Nih version
2.51 that runs in NMRBox.
Also, if you have any idea where to find the form factor data for potassium ion
that will help a lot, I know part of the information was taken from the CRYSOL
paper but potassium is not there.
Thanks a lot,
Cristian Escobar
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