Capabilities
Engine |
Known bugs |
HMR |
Bond constraints |
4-site water models |
5-site water models |
Virtual sites on ligands |
Proteins |
Nucleic acids |
Lipids |
Carbohydrates |
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---|---|---|---|---|---|---|---|---|---|---|---|---|---|
OpenMM |
Mostly2 supported |
Supported |
Supported |
Supported |
Supported |
Supported |
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GROMACS |
Mostly2 supported |
Partially supported |
Partially supported |
Supported |
Partially supported |
Supported |
|||||||
Amber |
Unsupported |
Partially supported |
Unsupported1 |
Unsupported1 |
Unsupported1 |
Supported |
|||||||
LAMMPS |
Unsupported |
Partially supported |
Not supported |
Not supported |
Not supported |
Not tested |
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All |
No available SMIRNOFF force fields |
Unable to find upstream documentation
See caveats in
Interchange.to_openmm
andInterchange.to_gromacs
docstrings.