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SoftwareX· 2015Q2

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz, Szilárd Páll et al.

Short summary

GROMACS version 5 achieves new performance heights in molecular simulations by implementing multi-level parallelization algorithms across SIMD, multithreading, CPU-GPU acceleration, domain decomposition, and ensemble-level parallelism.

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Field: Spectroscopy

SpectroscopyChemistry