most citedTackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

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cs.CE2015★ 1.2k cited

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

Páll Szilárd, Mark James Abraham, Carsten Kutzner +2

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and mu…