Integrators for molecular dynamics: Difference between revisions

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'''Integrators''' for [[molecular dynamics]]:
*[[Beeman's algorithm]]
*[[Predictor-Corrector methods]]
*[[Predictor-Corrector methods]]
*[[Runge-Kutta method]]
*[[Runge-Kutta method]]
*[[Symplectic integrators]]
*[[Symplectic integrators]]
*[[Verlet leap-frog algorithm]]
*[[Tapias-Sanders-Bravetti geometric integrator]]
*[[Velocity Verlet algorithm]]
*[[Time step]]
*[[Time step]]
**[[RESPA]], a multiple time step method
**[[RESPA]], a multiple time step method
*[[Velocity Verlet algorithm]]
*[[Verlet leap-frog algorithm]]
==See also==
*[[Molecular dynamics of rigid bodies]]
==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/10.1137/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/10.1063/1.4768891 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