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arXiv · 1703.07990

Multi-scale time-stepping in molecular dynamics

A. C. Maggs
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Abstract

We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to other multi-scale methods, introduces no approximations in the thermodynamic behaviour of the non-central variables while conserving the Newtonian dynamics of the region of physical interest.

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A. C. Maggs. 2017-03-23. Multi-scale time-stepping in molecular dynamics. https://doi.org/10.1209/0295-5075%2F118%2F20006

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