Direct application of SHAKE to the velocity Verlet algorithm

DOI10.1006/JCPH.1993.1045MaRDI QIDQ1209875zbMATH OpenOpenAlexFDO

Authors Bruce J. Palmer

Publication date 16 May 1993

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

Full work available at URL https://doi.org/10.1006/jcph.1993.1045

zbMATH Keywords

molecular dynamicsRATTLESHAKEVerlet algorithm

Mathematics Subject Classification ID

Nonlinear ordinary differential equations and systems (34A34) Numerical methods for initial value problems involving ordinary differential equations (65L05) Molecular physics (81V55)

Review text

The author proposes an improvement of a code (RATTLE) used in molecular dynamics using the advantages of another code (SHAKE).

Cited in

(2)

• Non-Iterative Constraint Dynamics Using Velocity-Explicit Verlet Methods
• A critical review on molecular dynamics applied to structure fracture and failure analysis

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