Ordinary differential equations of molecular dynamics

DOI10.1016/0898-1221(94)00199-5MaRDI QIDQ1339290zbMATH OpenOpenAlexFDO

Authors J. Andrew McCammon, B. Montgomery Pettitt, L. Ridgway Scott

Publication date 9 February 1995

Published in Computers & Mathematics with Applications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/0898-1221(94)00199-5

zbMATH Keywords

algorithmsparallel computationNewtonian dynamicsmethod of molecular dynamicsatomic simulations

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Nonlinear ordinary differential equations and systems (34A34) Numerical methods for initial value problems involving ordinary differential equations (65L05)

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Cites work

• scientific article; zbMATH DE number 434551 (Why is no real title available?)
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• Analysis of the backward-euler/langevin method for molecular dynamics
• Can classical equations simulate quantum-mechanical behavior? a molecular dynamics investigation of a diatomic molecule with a morse potential
• Molecular dynamics by the Backward‐Euler method
• The automatic integration of ordinary differential equations

Cited in

(10)

• A fast recursive algorithm for molecular dynamics simulation
• Simple exact test for well-known molecular dynamics algorithms
• Kinetic equation for spatially averaged molecular dynamics
• MOLECULAR DYNAMICS SIMULATIONS THROUGH SYMBOLIC PROGRAMMING
• Molecular Dynamics as a Mathematical Mapping. II. Partial Derivatives in the Microcanonical Ensemble
• Introduction to algorithms for molecular simulations.
• Galilei invariant molecular dynamics
• On the mathematical justification of experimental and computer physics
• Partial differential equations and stochastic methods in molecular dynamics
• scientific article; zbMATH DE number 2171420 (Why is no real title available?)

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