most citedExperiences with managing data parallel computational workflows for High-throughput Fragment Molecular Orbital (FMO) Calculations

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physics.chem-ph2022★ 1 cited

Experiences with managing data parallel computational workflows for High-throughput Fragment Molecular Orbital (FMO) Calculations

Dimuthu Wannipurage, Indrajit Deb, Eroma Abeysinghe +4

Fragment Molecular Orbital (FMO) calculations provide a framework to speed up quantum mechanical calculations and so can be used to explore structure-energy relationships in large…