Discrete gradients in short-range molecular dynamics simulations
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2022
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| _version_ | 1866911749614075904 |
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| author | Grimm, Volker Kliesch, Tobias Quispel, G. R. W. |
| author_facet | Grimm, Volker Kliesch, Tobias Quispel, G. R. W. |
| 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2212_14344 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Discrete gradients in short-range molecular dynamics simulations Grimm, Volker Kliesch, Tobias Quispel, G. R. W. Numerical Analysis 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. |
| title | Discrete gradients in short-range molecular dynamics simulations |
| topic | Numerical Analysis |
| url | https://arxiv.org/abs/2212.14344 |