Comments (1)
from openff-interchange.
Related Issues (20)
- Wrong "scale_14" read from .json file HOT 5
- "dOH" written incorrectly in `[ settles ]` section HOT 2
- How to check missing parameters before create_interchange? HOT 2
- Pass cosmetic attrs through to `Potential` objects HOT 3
- Missing v-site exceptions with plugins HOT 5
- `Interchange.from_openmm` should raise an exception if the topology doesn't match the system HOT 3
- ligand always out of box in ligand_in_water.ipynb HOT 4
- Update GROMACS portion of ligand example
- Loading topologies from OpenMM sometimes scrambles atom order HOT 2
- Electrostatics key mismatch after combination HOT 3
- Positions of `MonovalentLonePair` virtual sites is incorrect (does not affect simulations) HOT 1
- Virtual site parameters can clash if looked up using only SMIRKS HOT 4
- `experimental/openmmforcefields/gaff.ipynb` and `ligand_in_water.ipynb` notebooks broken on OpenFF Docs HOT 1
- units for `Interchange.collection['Bonds'].get_system_parameters()` HOT 2
- Support GROMACS's `3fad` virtual sites
- `get_positions_with_virtual_sites` does not collate virtual sites with molecules HOT 1
- Some combinations of Interchanges do not commute HOT 2
- 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
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