Integrators for molecular dynamics: Difference between revisions
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*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) | *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)] | ||
*[http://dx.doi.org/10.1063/1.4726728 Søren Toxvaerd, Ole J. Heilmann, and Jeppe C. Dyre "Energy conservation in molecular dynamics simulations of classical systems", Journal of Chemical Physics '''136''' 224106 (2012)] | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
[[category: mathematics]] | [[category: mathematics]] | ||
Revision as of 12:37, 13 June 2012
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)
- Søren Toxvaerd, Ole J. Heilmann, and Jeppe C. Dyre "Energy conservation in molecular dynamics simulations of classical systems", Journal of Chemical Physics 136 224106 (2012)