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Task

Status

Notes

Generate small molecule dataset for torsion drives

Status
colourGreen
titlecompleted

Github link macro
linkhttps://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-04-09-OpenFF-Gen3-Torsion-Set-v1.0
Note: this dataset does not have coverage for all Sage 2.1 torsions

Fit a force field to this new data

Status
colourGreen
titleCOMPLETED

Benchmark the force field

Status
colourGreen
titleCOMPLETED

Seemed to make structures worse

Exploratory dataset analysis

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