A Conjecture about Molecular Dynamics

DOI10.1007/978-3-540-68850-1_5MaRDI QIDQ3613494zbMATH OpenOpenAlexFDO

Authors Paul F. Tupper

Publication date 12 March 2009

Published in Mathematics and Computation, a Contemporary View (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/math/0610124

Mathematics Subject Classification ID

Simulation of dynamical systems (37M05) Stability and convergence of numerical methods for ordinary differential equations (65L20) Applications of statistical mechanics to specific types of physical systems (82D99)

Abstract: An open problem in numerical analysis is to explain why molecular dynamics works. The difficulty is that numerical trajectories are only accurate for very short times, whereas the simulations are performed over long time intervals. It is believed that statistical information from these simulations is accurate, but no one has offered a rigourous proof of this. In order to give mathematicians a clear goal in understanding this problem, we state a precise mathematical conjecture about molecular dynamics simulation of a particular system. We believe that if the conjecture is proved, we will then understand why molecular dynamics works.

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Cited in

(2)

• Molecular simulation and related topics: some open mathematical problems
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