Trotter derived algorithms for molecular dynamics with constraints: velocity Verlet revisited

DOI10.1016/J.JCP.2006.07.033zbMath1107.82350OpenAlexW1988925240MaRDI QIDQ870629

V. Marry, Giovanni Ciccotti

Publication date: 13 March 2007

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2006.07.033

zbMATH Keywords

algorithmsholonomic constraintsmolecular dynamics

Mathematics Subject Classification ID

Interacting particle systems in time-dependent statistical mechanics (82C22)

Related Items (1)

Consistent classical and quantum mixed dynamics

Cites Work

• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Deterministic and stochastic algorithms for mechanical systems under constraints

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