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Document OpenMM as a metatomic engine via OpenMM-ML - #333
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Co-Authored-By: Guillaume Fraux <guillaume.fraux@epfl.ch>
Co-Authored-By: Guillaume Fraux <guillaume.fraux@epfl.ch>
Co-Authored-By: Guillaume Fraux <guillaume.fraux@epfl.ch>
Co-Authored-By: frostedoyster <bigi.f@libero.it>
Co-authored-by: Guillaume Fraux <guillaume.fraux@epfl.ch>
We want to re-throw exceptions we saved at the C <=> C++ boundary
Co-authored-by: Cursor <cursoragent@cursor.com>
The ML region is an isolated molecule, and the native backend builds lists with vesin. Co-authored-by: Cursor <cursoragent@cursor.com>
Co-authored-by: Cursor <cursoragent@cursor.com>
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Document OpenMM as a simulation engine for metatomic models, using OpenMM-ML.
The engine page covers two routes:
MLPotential("ase")plusMetatomicCalculator(correctness path, including CUDA neighbor lists), andthe native
MLPotential("metatomic")backend (energy and conservativeforces, NVT/NVE only). A standalone script lives in
examples/openmm/1-md.pyand is not run by sphinx-gallery, so the docs build does not need OpenMM.
This docs PR assumes the matching OpenMM-ML
MLPotential("metatomic")backend.
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