A flexible interface in GROMACS integrates PyTorch neural network potentials into hybrid ML/MM molecular dynamics simulations for biomolecular systems.
Four Generations of High-Dimensional Neural Network Potentials.Chemical Reviews121, 10037–10072 (Aug
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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.