Integrators for molecular dynamics
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)
- 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)