2024-01-11 FF Fitting Meeting

Torsion multiplicity project

BW

• (General) – This results look good - Results aren’t clearly inferior and the new terms are philosphically more correct and ripe for optimization. Could lead to a Sage-2.2.0 release in coming months, may be bundled with other improvements made by a cutoff date, possibly taking May annual meeting in consideration as a timeline. Some interest in better/larger/higher-coverage training datasets.

• TG: proper torsion phases – did you/the additional parameters change phase/shape when you split them out?

  • BW: Not sure, will look into it

• BSwope: dataset from CCG/Paul Labute?

  • DLM or LW will reach out/follow up

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