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A4MD In Situ Data Analytics for Next Generation Molecular Dynamics Workflows
https://doi.org/10.6084/m9.figshare.14153498
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Use-case of scalability in high-throughput workflows. We present the use of In situ analysis techniques for improving scalability in molecular dynamics workflows as well as the effects of automation on reproducibility and trustworthiness of results.
Michela Taufer
Silvina Caino-Lores
Ian Lumsden
Ewa Deelman
Rafael Ferreira Da Silva
Loic Pottier
Tu Mai Ahn Do
Harel Weinstein
Michel A. Cuendet
Ekatarina Kots
Ambrose Plante
Trilce Estrada
Hector Carrillo-Cabada
Herman Sahni
DOI registered
March 3, 2021
via DataCite
Presentation published 2021 in
figshare Academic Research System
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Computer and information sciences