Comments (1)
Without thinking too hard, I'm generally in favor of this. If there are use cases that don't provide a topology, the user should have to "own" the nonstandardness of whatever they're trying to do and provide a Topology-like object that has enough information to satisfy their use case. Especially since the alternative is to add a ton of complexity to Interchange to handle cases where a Topology isn't available.
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Related Issues (20)
- PACKMOL wrapper with >100,000 atoms HOT 6
- 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 2
- 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
- Improve GROMACS export speed HOT 18
- Unique atom types in LAMMPS. HOT 6
- Improve handling of residue IDs/numbers in GROMACS files HOT 7
- Add basic performance tests
- GROMACS export crashes due to non-bonded lookup failures when virtual sites are present in some topologies HOT 2
- GROMACS Residue IDs not incremented when writing multiple copies of a unique molecule
- Status of vacuum simulations in GROMACS HOT 5
- Loosing Gromacs atom name details when using an OpenMM topology HOT 5
- Protein water systems HOT 1
- Add `Interchange.to_amber`
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