The Force of Constraint in Predictor-Corrector Algorithms for Shake Constraint Dynamics

DOI10.1080/08927029708024129zbMATH Open0961.81502OpenAlexW2076315752MaRDI QIDQ4512767FDOQ4512767

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Publication date: 5 November 2000

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927029708024129

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zbMATH Keywords

constraint forcepredictor-corrector algorithmsSHAKE

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Cited In (4)

• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates
• Efficient constraint dynamics using MILC SHAKE
• P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\)
• A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules

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