Hi xplor-nih users:
I used the script, calcSAXS from xplor-nih 3.1 to fit a structure ensemble
against experiment:
calcSAXS -fit -expt=$expt structure.*.pdb > ensemble.fit
then the program reported a error like:
calcSAXS", line 411, in <module>
raise Exception('ensWeights values differ from ensemble size')
Exception: ensWeights values differ from ensemble size
to debug, I also tried to specify the input structure file name, it also report
bug.
It can work when fitting one structure against experiment,
does anybody know how to calculate x-ray scattering curves for ensemble against
experiment.
thank in advance.
Best regards
Zhonghe Xu
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