On a small amyloid-beta system, GROMACS gains little from more than 2 OpenMP threads, while a Python multiprocessing docking loop reaches about 9x speedup at 500 conformers.
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Parallelizing Drug Discovery: HPC Pipelines for Alzheimer's Molecular Docking and Simulation
On a small amyloid-beta system, GROMACS gains little from more than 2 OpenMP threads, while a Python multiprocessing docking loop reaches about 9x speedup at 500 conformers.