GROMACS

Note

Full documentation for the UPET integration with GROMACS is work in progress.

UPET models can be used with GROMACS via the metatomic interface. See the metatomic GROMACS documentation for the general workflow; exporting a UPET checkpoint with mtt export (see Batched evaluation with metatrain) produces a TorchScript model that can be plugged directly into the GROMACS driver.