Non-equilibrium molecular dynamics integrators using Maple

DOI10.1016/S0378-4754(97)00091-8MaRDI QIDQ1404696zbMATH OpenOpenAlexFDO

Authors Debra J. Searles, Dennis J. Isbister, D. J. Evans

Publication date 21 August 2003

Published in Mathematics and Computers in Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0378-4754(97)00091-8

zbMATH Keywords

AlgorithmsHamiltonian systemsflowLyapunov methodsEntropyMolecular dynamicsThermostatsAlgebraComputer simulationShearComputer softwareNose-Hoover thermostatSoftware package MapleSymbolic algebra

Mathematics Subject Classification ID

Gas dynamics (general theory) (76N15) Computational methods for problems pertaining to mechanics of particles and systems (70-08) Software, source code, etc. for problems pertaining to mechanics of particles and systems (70-04)

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• Thermodynamics with Maple: I --symbolic computation
• On the validity of the conjugate pairing rule for Lyapunov exponents

Cites work

• scientific article; zbMATH DE number 5345745 (Why is no real title available?)
• Tail fields of partially exchangeable arrays

Cited in

(2)

• The conjugate-pairing rule for non-Hamiltonian systems
• scientific article; zbMATH DE number 5117535 (Why is no real title available?)

Describes a project that uses

Uses Software

• Maple

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