A domain decomposition molecular dynamics program for the simulation of flexible molecules with an arbitrary topology of Lennard-Jones and/or Gay-Berne sites

DOI10.1016/S0010-4655(00)00187-9zbMath0970.81102OpenAlexW1979652423MaRDI QIDQ5934195

Jaroslav M. Ilnytskyi, Mark R. Wilson

Publication date: 19 June 2001

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

Full work available at URL: https://doi.org/10.1016/s0010-4655(00)00187-9

zbMATH Keywords

benchmark resultsflexible alkyl chainhost medialiquid crystalline systemsmesogenic moleculesspherically-symmetric and anisotropic sites

Mathematics Subject Classification ID

Statistical mechanics of random media, disordered materials (including liquid crystals and spin glasses) (82D30) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

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

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