Volume 118, Number 2, April 2017
|Number of page(s)||5|
|Published online||26 June 2017|
Multi-scale time-stepping in molecular dynamics
CNRS UMR7083, ESPCI Paris, PSL Research University - 10 rue Vauquelin, Paris, 75005, France
Received: 23 March 2017
Accepted: 12 June 2017
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.
PACS: 02.70.Ns – Molecular dynamics and particle methods / 02.70.Uu – Applications of Monte Carlo methods / 05.10.-a – Computational methods in statistical physics and nonlinear dynamics
© EPLA, 2017
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