Related Issues (20)
- Run through tutorial using 1.0 release HOT 3
- mark gaff tests as xfail HOT 1
- [docs] find new home for `OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb` example
- Using customized force field for small molecules HOT 8
- raise a warning if a user supplies an unsupported key in a settings yaml
- CalledProcessError: 9 HOT 2
- Fix OpenFE tests to match main on Lomap
- Validate OpenFE working on latest of our key tools
- Add rever instructions to release instructions in the wiki
- Add install instructions for the conda lock files
- Issue with PyMBAR4
- Using OPC water models for RBFE calculations HOT 3
- Using other versions of small ligand ff (GAFF) instead of the default one HOT 1
- [CLI] inspect command for json output files
- Review zenodo authors
- CI fails with latest matplotlib
- 4-point water models fail with RBFE Protocol HOT 2
- `PersesAtomMapper` combined with minimal redundant networks can yield more than one edge/mapping connecting two ligands in a `LigandNetwork` HOT 5
- Gather should support result.json.gz HOT 1
- Questions about softcore potential for vdW and electrostatic interactions HOT 1
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