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

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)
• 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)