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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2022
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2212.14344 |
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Table of Contents:
- 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.