-SHAKE: an extension to SHAKE for the explicit treatment of angular constraints
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Publication:603369
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
Lagrange multiplierssimulationsmolecular dynamicsconstraints\texttt{SHAKE}angular constraintsM-SHAKEP-SHAKE
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Uses Software
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