most citedTackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

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physics.comp-ph2020

Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS

Szilárd Páll, Artem Zhmurov, Paul Bauer +5

The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude perfor…