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Torsion parameters in OpenFF describe the energy of rotating around the central bond of the torsion. A central bond can have many different torsions applied. The number of torsions applied is the multiplicity. In general, a torsional parameter should only apply to bonds of a particular multiplicity. However, previous analysis of our parameters has uncovered many torsions that are not specific enough: Analysis of Torsion multiplicity
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The tar file is a copy of the Google Drive folder linked in “Analysis of Torsion multiplicity” minus the very large “old_images” directory.
Goal
We should split out our torsions to only apply to single multiplicities. Even if this does not substantially improve benchmarks, it is a philosophical error. If it makes benchmarks substantially worse, we should re-assess.
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