Multi-scale time-stepping in molecular dynamics
Statistical Mechanics
2017-08-02 v1
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.
Cite
@article{arxiv.1703.07990,
title = {Multi-scale time-stepping in molecular dynamics},
author = {A. C. Maggs},
journal= {arXiv preprint arXiv:1703.07990},
year = {2017}
}
Comments
two figures, one table