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arXiv · 2212.14344

Discrete gradients in short-range molecular dynamics simulations

Volker Grimm·Tobias Kliesch·G. R. W. Quispel
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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.

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Volker Grimm, Tobias Kliesch, G. R. W. Quispel. 2022-12-29. Discrete gradients in short-range molecular dynamics simulations. https://doi.org/10.1007/s11075-023-01717-4

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