SHAKE and the exact constraint satisfaction of the dynamics of semi-rigid molecules in Cartesian coordinates, 1973--1977
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Publication:6100768
DOI10.1007/s00407-023-00306-0MaRDI QIDQ6100768
Publication date: 22 June 2023
Published in: Archive for History of Exact Sciences (Search for Journal in Brave)
Biology and other natural sciences (92-XX) Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)
Cites Work
- Molecular modeling and simulation. An interdisciplinary guide
- RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
- Molecular dynamics. With deterministic and stochastic numerical methods
- Revisiting and parallelizing SHAKE
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