openff-interchange documentation

openff-interchange

Capabilities

Engine	Known bugs	HMR	4-site water models	5-site water models	Virtual sites on ligands	Proteins	Nucleic acids	Lipids	Carbohydrates
All							No supported SMIRNOFF force fields
OpenMM	Link	Mostly2 supported	Supported	Supported	Supported	Supported
GROMACS	Link	Mostly2 supported	Partially supported	Supported	Partially supported	Supported
Amber	Link	Unsupported	Unsupported1	Unsupported1	Unsupported1	Supported
LAMMPS	Link	Unsupported	Not supported	Not supported	Not supported	Not tested

1. Unable to find upstream documentation

2. See caveats in Interchange.to_openmm and Interchange.to_gromacs docstrings.