Towards auto-tuning multi-site molecular dynamics simulations with autopas

DOI10.1016/j.cam.2023.115278MaRDI QIDQ6175198

Fabio Alexander Gratl, Philipp Neumann, Hans-Joachim Bungartz, Samuel James Newcome

Publication date: 21 July 2023

Published in: Journal of Computational and Applied Mathematics (Search for Journal in Brave)

zbMATH Keywords

molecular dynamicshigh performance computingauto-tuningautopasmulti-site molecular dynamics

Mathematics Subject Classification ID

Basic methods in fluid mechanics (76Mxx) Physiological, cellular and medical topics (92Cxx) Dynamics of a system of particles, including celestial mechanics (70Fxx)

Cites Work

• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Applications of the discrete element method in mechanical engineering
• Neighbour lists in smoothed particle hydrodynamics
• Smoothed Particle Hydrodynamics and Its Diverse Applications
• Long‐Time Protein Folding Dynamics from Short‐Time Molecular Dynamics Simulations
• The Art of Molecular Dynamics Simulation
• N ways to simulate short-range particle systems: automated algorithm selection with the node-level library AutoPas

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