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Supplementary Information for Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS

Name: Supplementary Information for Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS
Creator: Páll, Szilárd
Keywords: benchmarks, GROMACS, molecular dynamics

Research datakeyboard_double_arrow_right Dataset 14 Jun 2020Publisher:Zenodo

Authors: Páll, Szilárd;

doi: 10.5281/zenodo.3893789 , 10.5281/zenodo.3893788

Supplementary Information for Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS

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Abstract

Supplementary information for Páll, S., Zhmurov, A., Bauer, P., Abraham, M., Lundborg, M., Gray, A., Hess, B, & Lindahl, E.. (2020). Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS. The Journal of Chemical Physics, 2020 Contains benchmark methodology description as well as all inputs used in the application performance benchmarks included the paper.

Keywords

benchmarks, GROMACS, molecular dynamics

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