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

DOI10.1016/J.JCP.2006.05.032MaRDI QIDQ868237zbMATH OpenOpenAlexDBLPWikidataFDO

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

zbMATH Keywords

simulationspreconditioningLagrange multipliersconstraintsmolecular dynamicsNewton iterationM-SHAKESHAKE

Mathematics Subject Classification ID

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

Cites work

• scientific article; zbMATH DE number 52125 (Why is no real title available?)
• scientific article; zbMATH DE number 194432 (Why is no real title available?)
• scientific article; zbMATH DE number 3892457 (Why is no real title available?)
• A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates

Cited in

(14)

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

Describes a project that uses

Uses Software

• Maple
• LINCS
• SETTLE

This page was built for publication: P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\)

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q868237)