Integrators for molecular dynamics: Difference between revisions
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Carl McBride (talk | contribs) m (Added a reference.) |
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*[[Verlet leap-frog algorithm]] | *[[Verlet leap-frog algorithm]] | ||
==Related reading== | ==Related reading== | ||
*Carl Störmer "Méthode d'intégration numérique des équations différentielles ordinaires", Comptes rendus du Congrès international des Mathématiciens (Strasbourg, 22-30 Sept. 1920) pp. 243-257 (1921) | |||
*[http://dx.doi.org/10.1006/jcph.1997.5740 Alexy K. Mazur "Common Molecular Dynamics Algorithms Revisited: Accuracy and Optimal Time Steps of Störmer–Leapfrog Integrators", Journal of Computational Physics '''136''' pp. 354-365 (1997)] | *[http://dx.doi.org/10.1006/jcph.1997.5740 Alexy K. Mazur "Common Molecular Dynamics Algorithms Revisited: Accuracy and Optimal Time Steps of Störmer–Leapfrog Integrators", Journal of Computational Physics '''136''' pp. 354-365 (1997)] | ||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
[[category: mathematics]] | [[category: mathematics]] | ||
Revision as of 11:52, 19 April 2010
Integrators for molecular dynamics:
- Beeman's algorithm
- Predictor-Corrector methods
- Runge-Kutta method
- Symplectic integrators
- Time step
- RESPA, a multiple time step method
- Velocity Verlet algorithm
- Verlet leap-frog algorithm
Related reading
- Carl Störmer "Méthode d'intégration numérique des équations différentielles ordinaires", Comptes rendus du Congrès international des Mathématiciens (Strasbourg, 22-30 Sept. 1920) pp. 243-257 (1921)
- Alexy K. Mazur "Common Molecular Dynamics Algorithms Revisited: Accuracy and Optimal Time Steps of Störmer–Leapfrog Integrators", Journal of Computational Physics 136 pp. 354-365 (1997)