A cell multipole based domain decomposition algorithm for molecular dynamics simulation of systems of arbitrary shape

DOI10.1016/S0010-4655(02)00157-1MaRDI QIDQ1613702zbMATH OpenWikidataFDO

Authors Pasupulati Lakshminarasimhulu, Jeffry D. Madura

Publication date 2 September 2002

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

Full work available at URL https://doi.org/10.1016/S0010-4655(02)00157-1

zbMATH Keywords

Cell multipole methodDomain decompositionMolecular dynamicsMPINon-periodic boundary conditionsParallel computingSHMEM

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45)

Cites work

• A domain decomposition molecular dynamics program for the simulation of flexible molecules with an arbitrary topology of Lennard-Jones and/or Gay-Berne sites
• A fast algorithm for particle simulations
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• NAMD2: Greater scalability for parallel molecular dynamics
• NWChem: Exploiting parallelism in molecular simulations
• Parallel atomistic simulations
• Parallel molecular dynamics simulation; Implementation of PVM for a lipid membrane
• Point-centered domain decomposition for parallel molecular dynamics simulation

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