OpenMM-Python-Force embeds a Python interpreter in OpenMM and uses pybind11 to call arbitrary Python functions as energy and force providers, bypassing TorchScript limitations.
https://github.com/openmm/NNPOps
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OpenMM-Python-Force: Deploying Accelerated Python Modules in Molecular Dynamics Simulation
OpenMM-Python-Force embeds a Python interpreter in OpenMM and uses pybind11 to call arbitrary Python functions as energy and force providers, bypassing TorchScript limitations.