Comments (1)
This is probably not tractable any more now that we are moving to use some common API points throughout, with much of the behavior utilizing the objects model of the ForceField
class in the OpenFF Toolkit - not just the data.
Future refactors to the toolkit may involve changes to this idea and may make this idea worth revisiting. My current inclination is that this idea is out of scope here.
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Related Issues (20)
- 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 1
- 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
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