A Conjecture about Molecular Dynamics

Details A Conjecture about Molecular Dynamics A Conjecture about Molecular Dynamics

2006-10-03

arxiv.org/abs/math/0610124v2

Mathematics

Numerical Analysis

15 pages, 7 figures

Scientific paper

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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