A flexible interface in GROMACS integrates PyTorch neural network potentials into hybrid ML/MM molecular dynamics simulations for biomolecular systems.
A.et al.Advancing Multiscale Molecu- lar Modeling with Machine Learning-Derived Elec- trostatics.Journal of Chemical Theory and Com- putation(Mar
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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.