Integrators for molecular dynamics: Difference between revisions
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*[[Runge-Kutta method]] | *[[Runge-Kutta method]] | ||
*[[Symplectic integrators]] | *[[Symplectic integrators]] | ||
*[[Tapias-Sanders-Bravetti geometric integrator]] | |||
*[[Time step]] | *[[Time step]] | ||
**[[RESPA]], a multiple time step method | **[[RESPA]], a multiple time step method | ||
*[[Velocity Verlet algorithm]] | *[[Velocity Verlet algorithm]] | ||
*[[Verlet leap-frog algorithm]] | *[[Verlet leap-frog algorithm]] | ||
==See also== | |||
*[[Molecular dynamics of rigid bodies]] | |||
==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) | *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:// | *[http://dx.doi.org/10.1137/S0036142997329797 Sebastian Reich "Backward error analysis for numerical integrators", SIAM Journal on Numerical Analysis '''36''' pp. 1549-1570 (1999)] also: [http://www.jstor.org/discover/10.2307/2587170 Jstor link] | ||
*[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)] | *[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)] | ||
*[http://dx.doi.org/10.1063/1.4768891 Søren Toxvaerd "Stability of molecular dynamics simulations of classical systems", Journal of Chemical Physics '''137''' 214102 (2012)] | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
[[category: mathematics]] | [[category: mathematics]] | ||
Latest revision as of 11:15, 16 September 2016
Integrators for molecular dynamics:
- Beeman's algorithm
- Predictor-Corrector methods
- Runge-Kutta method
- Symplectic integrators
- Tapias-Sanders-Bravetti geometric integrator
- Time step
- RESPA, a multiple time step method
- Velocity Verlet algorithm
- Verlet leap-frog algorithm
See also[edit]
Related reading[edit]
- 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)
- Sebastian Reich "Backward error analysis for numerical integrators", SIAM Journal on Numerical Analysis 36 pp. 1549-1570 (1999) also: Jstor link
- 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)
- Søren Toxvaerd "Stability of molecular dynamics simulations of classical systems", Journal of Chemical Physics 137 214102 (2012)