Hello, I'm currently working on a rigid body protocol to calculate ensembles of structures for my three-domain protein to optimize the fit with my SAXS data. However, I've encountered an issue with the attached script when attempting to modify/optimize the weights of each ensemble component, resulting in an error message. Could you please help me with the script?
Regarding ensemble modeling with SAXS data, I have some questions: 1. When determining the ensemble size, is it preferable to use an even number, or is the choice of parity irrelevant? 2. I've noticed discrepancies in the chi2 values between the xray and xray-c potentials. Could you clarify the reason for this difference, and which value corresponds to the one calculated by calcSAXS or crysol? 3. Within the script, would it be more advantageous to employ repel and torsionDB potentials instead of VDW and RAMA? I appreciate any guidance you can provide on these matters. Regards Diego ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
saxs_struct_ensemble.py
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