Article ID: CBB742860809

SHAKE and the exact constraint satisfaction of the dynamics of semi-rigid molecules in Cartesian coordinates, 1973–1977 (2023)


This essay traces the history of early molecular dynamics simulations, specifically exploring the development of SHAKE, a constraint-based technique devised in 1976 by Jean-Paul Ryckaert, Giovanni Ciccotti and the late Herman Berendsen at CECAM (Centre Européen de Calcul Atomique et Moléculaire). The work of the three scientists proved to be instrumental in giving impetus to the MD simulation of complex polymer systems and it currently underpins the work of thousands of researchers worldwide who are engaged in computational physics, chemistry and biology. Despite its impact and its role in bringing different scientific fields together, accurate historical studies on the birth of SHAKE are virtually absent. By collecting and elaborating on the accounts of Ryckaert and Ciccotti, this essay aims to fill this gap, while also commenting on the conceptual and computational difficulties faced by its developers.

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Authors & Contributors
García-Sancho, Miguel
Battimelli, Giovanni
Becke, Axel D.
Chow-White, Peter A.
Doel, Ronald E.
Donner, Martin
Circumscribere: International Journal for the History of Science
History and Philosophy of the Life Sciences
Configurations: A Journal of Literature, Science, and Technology
History of the Human Sciences
Journal of Chemical Physics
Perspectives on Science
Florida State University
University of Chicago Press
University of Pittsburgh Press
Liveright Publishing Corporation A Division of W.W. Norton and Company
Computational sciences
Computers and computing
Molecular and solid state physics
Models and modeling in science
Gould, Stephen Jay
Simon, Herbert A.
Mandelbrot, Benoît B.
Trzebiatowski, Włodzimierz
Ingarden, Roman
Time Periods
20th century, late
21st century
United States
Soviet Union
Simulmatics Corporation

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