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

DOI10.1016/j.cpc.2008.10.020zbMath1198.82004OpenAlexW1967490298MaRDI QIDQ603369

Pedro Gonnet, Petros Koumoutsakos, Jens Honoré 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

Lagrange multiplierssimulationsmolecular dynamicsconstraints\texttt{SHAKE}angular constraintsM-SHAKEP-SHAKE

Mathematics Subject Classification ID

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

Related Items

Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code

Uses Software

• WIGGLE

Cites Work

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