Hello Charles and other members of Xplor-NIH,
We are trying to refine an ensemble against RDC and NOE data. The ensemble
size for now is 2. While going through the examples in
eginput/gb3_ensemble, I have a few questions.
1). In the script provided, the starting structure for all the ensemble
members is provided with command("coor @gb3_refined_IV.pdb"). It means the
starting structure for all the ensemble members is gb3_refined_IV.pdb. Is
there any way we could mention different starting structures to different
ensemble members?
2). The aveType : Since we are doing ensemble refinements, the default
aveType for NOE's and RDC's should be "ave" but I found a few places where
"sum" is used. What would be the effect of it? Can you help me understand
the difference between Ave and Sum?
More questions as I explore XPLOR.
Good day,
Thank you,
Santhosh
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