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Issue | Assignee | Status | Comment |
|---|---|---|---|
The rationale and methodology for selecting the bio-polymer data sets is currently undocumented. | Michael Shirts will follow up with Dave to get an explanation of the rationale and methodology for why these sets where chosen + how. | These are the selected data sets: 2020-07-27-OpenFF-Benchmark-Ligands 2020-08-12-OpenFF-Protein-Fragments-version2 2020-09-16-OpenFF-Protein-Fragments-TorsionDrives 2020-10-27-OpenFF-Protein-Fragments-Unconstrained |
External Collaborations
Issue | External Driver | Status | Comment | ||||
|---|---|---|---|---|---|---|---|
Explore different non-bonded functional forms | Being supported in our infrastructure using plugins:
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