Hello Charles, thank you for your recommendations.
I have modified the script following your suggestions (attached). I get the error message below when replacing "VDW" potential with "repel/repel14". I am not sure where the problem is. Thank you Diego [stdin](222): StructureLoop(numStructures=numberOfStructures, [stdin](223): doWriteStructures=True, [stdin](224): pdbTemplate=pdbTemplate, [stdin](225): structLoopAction=calcOneStructure, [stdin](226): genViolationStats=True, [stdin](227): averageRegularize=False, [stdin](228): averagePotList=potList, [stdin](229): averageCrossTerms=crossTerms, [stdin](230): averageSortPots=[xray], [stdin](231): averageTopFraction=0.1, #report on 10% of structs [stdin](232): averageFitSel="name CA and (%s) " %E3, [stdin](233): averageContext=FinalParams(rampedParams)).run() EnsembleSimulation child process (81073) exited unexpectedly. /Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/bin/xplor: line 791: 81062 Aborted (core dumped) env LD_LIBRARY_PATH=/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/bin.Linux_x86_64/xlibs:$LD_LIBRARY_PATH /Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/bin.Linux_x86_64/xplor '-py' ######################################################################## 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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