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Currently hydrogen bonds are calculated only via a distance criterion.
However, the MDAnalysis HBA tool (which we import anyway) allows us to use a combined distance-angle criterion which i assume is more accurate.
This will likely reduce the speed of the calculation so we could retain the old function as a quicker option.
The text was updated successfully, but these errors were encountered:
Currently hydrogen bonds are calculated only via a distance criterion.
However, the MDAnalysis HBA tool (which we import anyway) allows us to use a combined distance-angle criterion which i assume is more accurate.
This will likely reduce the speed of the calculation so we could retain the old function as a quicker option.
The text was updated successfully, but these errors were encountered: