A flexible interface in GROMACS integrates PyTorch neural network potentials into hybrid ML/MM molecular dynamics simulations for biomolecular systems.
P.et al.MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Or- ganic Molecules.Journal of the American Chemical Society147,17598–17611 (May 2025)
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Enabling Biomolecular Simulations with Neural Network Potentials in GROMACS
A flexible interface in GROMACS integrates PyTorch neural network potentials into hybrid ML/MM molecular dynamics simulations for biomolecular systems.