Comments (2)
This is #935, which so far appears to be fixed in 0.3.24. Could you upgrade? I can run the notebook to the end with minimal modifications
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Derp. Sorry!
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Related Issues (20)
- Improved LAMMPS support. HOT 2
- LAMMPS versions prior to 2023.08.02 are incompatible with Interchange, but may be installed with it HOT 2
- Interchange.to_gromacs() creates a topology with far too many atomtypes, which influences GROMACS performance HOT 4
- Syncing topology and `Interchange` attributes
- Easier indexing into collections
- Look into ordering of charge dictionary
- Combining a Sage interchange with one loaded from OpenMM fails because the electrostatics cutoff is not set by the OpenMM importer, but is checked by the `combine` method HOT 1
- GROMACS writer chokes without unique molecule names HOT 5
- `experimental/openmmforcefields/gaff.ipynb` is failing on openff-docs HOT 3
- Dihedrals lost in `Interchange.from_gromacs` HOT 1
- PACKMOL wrapper with >100,000 atoms HOT 5
- Make `Interchange.topology` required? HOT 1
- LAMMPS atom writer makes assigning unique IDs to chemically-identical molecules impossible HOT 3
- Support writing to file-like objects
- `ligand_in_water/ligand_in_water.ipynb` example is failing on openff-docs HOT 1
- JSON roundtrip doesn't work with `from_openmm` generated system HOT 2
- `from_openmm` doesn't take `System` masses HOT 3
- Bond information is silently lost in openmm roundtrip for constrained systems HOT 5
- Document known limitations of `Interchange.from_openmm`
- ENH and/or DOC: Better handling of atoms with resindex 0 in GROMACSAtom HOT 6
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