P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\)

DOI10.1016/J.JCP.2006.05.032zbMath1111.82002DBLPjournals/jcphy/Gonnet07OpenAlexW1558157095WikidataQ59567739 ScholiaQ59567739MaRDI QIDQ868237

Pedro Gonnet

Publication date: 19 February 2007

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

Full work available at URL: https://doi.org/10.1016/j.jcp.2006.05.032

zbMATH Keywords

Lagrange multiplierspreconditioningNewton iterationsimulationsmolecular dynamicsconstraintsSHAKEM-SHAKE

Mathematics Subject Classification ID

Related Items (3)

-SHAKE: an extension to SHAKE for the explicit treatment of angular constraints ⋮ A technique for calculating particle systems containing rigid and soft parts ⋮ Efficient constraint dynamics using MILC SHAKE

Uses Software

• Maple
• LINCS
• SETTLE

Cites Work

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• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates

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