Efficient constraint dynamics using MILC SHAKE

DOI10.1016/J.JCP.2008.07.002zbMATH Open1345.37085OpenAlexW2096910724MaRDI QIDQ950392FDOQ950392

A. P. Sutton, A. G. Bailey, C. P. Lowe

Publication date: 22 October 2008

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

Full work available at URL: https://doi.org/10.1016/j.jcp.2008.07.002

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zbMATH Keywords

simulationsLagrange multipliersconstraintsmolecular dynamicsRATTLESHAKE

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10) Simulation of dynamical systems (37M05)

Cites Work

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• The motion of long slender bodies in a viscous fluid Part 1. General theory
• Slender-body theory for particles of arbitrary cross-section in Stokes flow
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\)

Cited In (6)

• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates
• A general formulation of bead models applied to flexible fibers and active filaments at low Reynolds number
• P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\)
• Revisiting and parallelizing SHAKE
• The Force of Constraint in Predictor-Corrector Algorithms for Shake Constraint Dynamics
• Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code

Uses Software

• SETTLE
• MILC SHAKE

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