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physics.comp-ph2020★ 966 cited
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…
physics.comp-ph2013★ 779 cited
A flexible algorithm for calculating pair interactions on SIMD architectures
Szilárd Páll, Berk Hess
Calculating interactions or correlations between pairs of particles is typically the most time-consuming task in particle simulation or correlation analysis. Straightforward implem…