-SHAKE: an extension to SHAKE for the explicit treatment of angular constraints

DOI10.1016/J.CPC.2008.10.020MaRDI QIDQ603369zbMATH OpenOpenAlexFDO

Authors Pedro Gonnet, Petros Koumoutsakos, Jens H. Walther

Publication date 6 November 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2008.10.020

zbMATH Keywords

\texttt{SHAKE}angular constraintsconstraintsLagrange multipliersM-SHAKEmolecular dynamicsP-SHAKEsimulations

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Recommendations

• P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\)
• Trotter derived algorithms for molecular dynamics with constraints: velocity Verlet revisited
• A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
• Analysis of the SHAKE-SOR algorithm for constrained molecular dynamics simulations
• Revisiting and parallelizing SHAKE

Cites work

• A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
• P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\)
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates

Cited in

(4)

• Analysis of the SHAKE-SOR algorithm for constrained molecular dynamics simulations
• New approaches for molecular dynamics simulations with nonholonomic constraints
• Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code
• Efficient constraint dynamics using MILC SHAKE

Describes a project that uses

Uses Software

• WIGGLE

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