Efficient constraint dynamics using MILC SHAKE

DOI10.1016/J.JCP.2008.07.002MaRDI QIDQ950392zbMATH OpenOpenAlexFDO

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

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

simulationsLagrange multipliersconstraintsmolecular dynamicsRATTLESHAKE

Mathematics Subject Classification ID

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

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Cites work

• scientific article; zbMATH DE number 3773010 (Why is no real title available?)
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 194432 (Why is no real title available?)
• scientific article; zbMATH DE number 274399 (Why is no real title available?)
• 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

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

Describes a project that uses

Uses Software

• MILC SHAKE
• SETTLE

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