Molecular dynamics simulation using quaternions

DOI10.1016/0021-9991(85)90009-9zbMath0612.65004OpenAlexW2010764244MaRDI QIDQ1088369

D. C. Rapaport

Publication date: 1985

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/0021-9991(85)90009-9

zbMATH Keywords

kinetic theoryEuler angleQuaternionmolecular dynamics simulation of watermolecular rotational motionsPredictor corrector integration

Mathematics Subject Classification ID

Probabilistic models, generic numerical methods in probability and statistics (65C20) Free motion of a rigid body (70E15) Statistical mechanics of liquids (82D15) (n)-body problems (70F10)

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Cites Work

• The automatic integration of ordinary differential equations
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