A flexible interface in GROMACS integrates PyTorch neural network potentials into hybrid ML/MM molecular dynamics simulations for biomolecular systems.
& Riniker, S.AMP-BMS/MM: A Multiscale Neural Network Potential for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Re- actions2026
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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.