Comments (1)
I think this could be implementing with similar patterns as already exist, but
- the SMIRKS identifiers will need to be split out into the number of terms, probably labeled with the SMIRKS concatenated with the index, i.e.
("[#9:1]-[#6X3:2]=[#6X3:3]-[#35:4]", 1)
from openff-interchange.
Related Issues (20)
- `Interchange.from_foyer` does not infer positions from `topology` argument
- Support 4-site water models in Amber export HOT 4
- Allow `from_openmm` to accept systems with barostats.
- Internally use `vdWHandler` version 0.4
- Example of a use case that requires `Interchange.from_openmm`
- `BondCharge` virtual sites placed in opposite direction
- Zenodo spelling of "Interchannge" HOT 7
- Interchange overwrites charges when virtual sites are present HOT 9
- Issue with getting positions of atoms when more than 99999 atoms in the system HOT 3
- Incorrect OpenMM energies for some ligands HOT 13
- Warning message for vdWHandler mentions BondHandler HOT 1
- Allow user-defined `thermo_style` options
- Use structured data in LAMMPS driver HOT 3
- Let users specify LAMMPS data file path in `MDConfig.write_lammps_input`
- 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
- `virtual_site_key_topology_index_map` incorrectly calculated in cases HOT 3
- Example view selection water HOT 3
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