Discrete gradients in short-range molecular dynamics simulations
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Publication:6508279
DOI10.1007/S11075-023-01717-4arXiv2212.14344MaRDI QIDQ6508279
G. R. W. Quispel, Tobias Kliesch, Volker Grimm
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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