Discrete gradients in short-range molecular dynamics simulations
Numerical Analysis
2024-01-09 v1 Numerical Analysis
Abstract
Discrete gradients (DG) or more exactly discrete gradient methods are time integration schemes that are custom-built to preserve first integrals or Lyapunov functions of a given ordinary differential equation (ODE). In conservative molecular dynamics (MD) simulations, the energy of the system is constant and therefore a first integral of motion. Hence, discrete gradient methods seem to be a natural choice as an integration scheme in conservative molecular dynamics simulations.
Cite
@article{arxiv.2212.14344,
title = {Discrete gradients in short-range molecular dynamics simulations},
author = {Volker Grimm and Tobias Kliesch and G. R. W. Quispel},
journal= {arXiv preprint arXiv:2212.14344},
year = {2024}
}