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Use the MDAnalysis hydrogen bond module to calculate the bonds #57

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martinvoegele opened this issue Jan 16, 2024 · 0 comments · Fixed by #60
Closed

Use the MDAnalysis hydrogen bond module to calculate the bonds #57

martinvoegele opened this issue Jan 16, 2024 · 0 comments · Fixed by #60
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enhancement New feature or request

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@martinvoegele
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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.

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