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A4MD In Situ Data Analytics for Next Generation Molecular Dynamics Workflows
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by
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 (+2 others)
Published
in figshare.com by figshare.
2021
Abstract
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.
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