Related Issues (20)
- Expose ``SMIRNOFFXXX`` classes through public API HOT 2
- Virtual Site Parameters Don't Store Type HOT 4
- OpenMM v-site ordering does not match ``virtual_site_key_topology_index_map`` HOT 5
- `scale_12` attr missing from non-bonded handlers HOT 3
- Example view selection water HOT 3
- Hard-coded Ewald tolerance HOT 2
- Incorrect v-site positions HOT 7
- to_openmm `combine_nonbonded_forces` docstring default out-of-date HOT 1
- Charge caching doesn't check atom ordering HOT 13
- Bond information missing from water forcefields HOT 13
- Poor error handling in `Interchange.minimize` when positions are missing
- `Interchange.minimize` adds virtual sites to `Interchange.positions
- Support LJPME in OpenMM export HOT 1
- Support LJPME in GROMACS export
- Support LJPME in LAMMPS export
- Time value in inpcrd is messing up VMD visualization HOT 3
- from_openmm GAFF molecule cannt write to AMBER HOT 2
- `Interchange.to_pdb` does not work with `_SimpleAtom`s HOT 1
- Change installation instructions to recommend `mamba create` instead of `conda install`
- Allow electrostatics in single force + plugins HOT 4
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