NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics. (arXiv:2201.08110v1 [physics.comp-ph])

Parametric and non-parametric machine learning potentials have emerged
recently as a way to improve the accuracy of bio-molecular simulations. Here,
we present NNP/MM, an hybrid method integrating neural network potentials
(NNPs) and molecular mechanics (MM). It allows to simulate a part of molecular
system with NNP, while the rest is simulated with MM for efficiency. The method
is currently available in ACEMD using OpenMM plugins to optimize the
performance of NNPs. The achieved performance is slower but comparable to the …

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