-SHAKE: an extension to SHAKE for the explicit treatment of angular constraints
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Publication:603369
DOI10.1016/j.cpc.2008.10.020zbMath1198.82004MaRDI QIDQ603369
Petros Koumoutsakos, Jens Honoré Walther, Pedro Gonnet
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 multipliers; simulations; molecular dynamics; constraints; \texttt{SHAKE}; angular constraints; M-SHAKE; P-SHAKE
82-04: Software, source code, etc. for problems pertaining to statistical mechanics
Uses Software