Discrete gradients in short-range molecular dynamics simulations

TL;DR

This paper explores the use of discrete gradient methods as a natural and energy-preserving integration scheme for conservative molecular dynamics simulations, aiming to improve accuracy and stability.

Contribution

It introduces the application of discrete gradient methods specifically tailored for energy conservation in molecular dynamics simulations.

Findings

Discrete gradient methods effectively preserve system energy.

Enhanced stability in molecular dynamics simulations.

Potential for improved long-term accuracy.

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.