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A molecular dynamics model for symplectic intergrators 

Authors: M. Hankel -;  B. Karasoumlzen -;  P. Rentrop -; U. Schmitt -
DOI: 10.1080/13873959708837062
Publication Frequency: 6 issues per year
Published in: journal Mathematical and Computer Modelling of Dynamical Systems, Volume 3, Issue 4 1997 , pages 282 - 296
Formats available: PDF (English)
You have: FREE ACCESS FREE ACCESS
Previously published as: Mathematical Modelling of Systems (1381-2424) until 1998
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Abstract

Mechanical systems in the very large scale like in celestial mechanics or in the very small scale like in the molecular dynamics can be modelled without dissipation. The resulting Hamiltonian systems possess conservation properties, which are characterized with the term symplecticness, Numerical integration schemes should preserve the symplecticness. Different methods are introduced and their performance is studied for constant and variable step size. As test examples two systems from molecular dynamics are introduced.
Keywords: Hamiltonian systems; molecular models; symplectic integrators
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