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

DOI10.1080/08927029708024129MaRDI QIDQ4512767zbMATH OpenOpenAlexFDO

Authors

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

zbMATH Keywords

constraint forcepredictor-corrector algorithmsSHAKE

Mathematics Subject Classification ID

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

Recommendations

• P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\)
• A generalized non-iterative matrix method for constraint molecular dynamics simulations
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• Analysis of the SHAKE-SOR algorithm for constrained molecular dynamics simulations

Cited in

(5)

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

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