most citedLearning Large-Time-Step Molecular Dynamics with Graph Neural Networks

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physics.comp-ph2021★ 1 cited

Learning Large-Time-Step Molecular Dynamics with Graph Neural Networks

Tianze Zheng, Weihao Gao, Chong Wang

Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of…