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

DOI10.1007/S00407-023-00306-0MaRDI QIDQ6100768FDOQ6100768

Authors:

Publication date: 22 June 2023

Published in: Archive for History of Exact Sciences (Search for Journal in Brave)

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Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Biology and other natural sciences (92-XX) Quantum theory (81-XX)

Cites Work

• Statistical mechanics: theory and molecular simulation.
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• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Molecular modeling and simulation. An interdisciplinary guide
• Title not available (Why is that?)
• Molecular dynamics. With deterministic and stochastic numerical methods
• Revisiting and parallelizing SHAKE

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