A multilevel-skin neighbor list algorithm for molecular dynamics simulation

DOI10.1016/J.CPC.2017.09.017OpenAlexW2764023231MaRDI QIDQ6155728

Mingcan Zhao, Chenglong Zhang, Wei Ge, Chaofeng Hou

Publication date: 7 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2017.09.017

zbMATH Keywords

molecular dynamics simulationhigh-performance computingsearching efficiencyneighbor-list-based algorithm

Mathematics Subject Classification ID

Numerical analysis (65-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

• Efficiency of linked cell algorithms
• Faster neighbour list generation using a novel lattice vector representation
• General purpose molecular dynamics simulations fully implemented on graphics processing units
• The Art of Molecular Dynamics Simulation
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