Efficient constraint dynamics using MILC SHAKE

DOI10.1016/J.JCP.2008.07.002zbMath1345.37085OpenAlexW2096910724MaRDI QIDQ950392

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

zbMATH Keywords

Lagrange multiplierssimulationsmolecular dynamicsconstraintsSHAKERATTLE

Mathematics Subject Classification ID

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

Related Items (2)

Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code ⋮ A general formulation of bead models applied to flexible fibers and active filaments at low Reynolds number

Uses Software

• SETTLE
• MILC SHAKE

Cites Work

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

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