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

DOI10.1016/J.JCP.2006.05.032zbMATH Open1111.82002DBLPjournals/jcphy/Gonnet07OpenAlexW1558157095WikidataQ59567739 ScholiaQ59567739MaRDI QIDQ868237FDOQ868237

Authors: 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

Recommendations

• Revisiting and parallelizing SHAKE
• New approaches for molecular dynamics simulations with nonholonomic constraints
• Analysis of the SHAKE-SOR algorithm for constrained molecular dynamics simulations
• The Force of Constraint in Predictor-Corrector Algorithms for Shake Constraint Dynamics
• Efficient constraint dynamics using MILC SHAKE

zbMATH Keywords

simulationspreconditioningLagrange multipliersconstraintsmolecular dynamicsNewton iterationM-SHAKESHAKE

Mathematics Subject Classification ID

Cites Work

• Title not available (Why is that?)
• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates
• Title not available (Why is that?)
• Title not available (Why is that?)
• 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

Cited In (14)

• Analysis of the SHAKE-SOR algorithm for constrained molecular dynamics simulations
• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates
• New approaches for molecular dynamics simulations with nonholonomic constraints
• A penalty function method for constrained molecular dynamics simulation
• Trotter derived algorithms for molecular dynamics with constraints: velocity Verlet revisited
• Efficient constraint dynamics using MILC SHAKE
• -SHAKE: an extension to SHAKE for the explicit treatment of angular constraints
• Revisiting and parallelizing SHAKE
• A technique for calculating particle systems containing rigid and soft parts
• A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
• The Force of Constraint in Predictor-Corrector Algorithms for Shake Constraint Dynamics
• Non-Iterative Constraint Dynamics Using Velocity-Explicit Verlet Methods
• ACCELERATING CONVERGENCE OF MOLECULAR DYNAMICS-BASED STRUCTURAL RELAXATION
• Parallel constrained molecular dynamics

Uses Software

• Maple
• LINCS
• SETTLE

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