A flexible interface in GROMACS integrates PyTorch neural network potentials into hybrid ML/MM molecular dynamics simulations for biomolecular systems.
T.et al.Biomolecular Dynamics with Machine-Learned Quantum-Mechanical Force Fields Trained on Diverse Chemical Fragments.Sci- ence Advances10,eadn4397 (Apr
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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.