Classical molecular dynamics

• Initial configuration
• Verlet leap-frog algorithm
• Velocity Verlet algorithm
• Time step
• Thermostats
• Barostats
• LINCS
• RATTLE
• SETTLE
• SHAKE
  • M-SHAKE
  • P-SHAKE
  • RD-SHAKE
  • Q-SHAKE
• WIGGLE
• Rigid bodies
• Event-driven molecular dynamics

General reading

• D. C. Rapaport "The Art of Molecular Dynamics Simulation", Cambridge University Press

The 'Alder Studies in Molecular Dynamics ' series

(not complete)

• B. J. Alder and T. E. Wainwright "Studies in Molecular Dynamics. I. General Method", Journal of Chemical Physics 31 pp. 459-466 (1959)
• B. J. Alder and T. E. Wainwright "Studies in Molecular Dynamics. II. Behavior of a Small Number of Elastic Spheres", Journal of Chemical Physics 33 pp. 1439-1451 (1960)
• B. J. Alder "Studies in Molecular Dynamics. III. A Mixture of Hard Spheres", Journal of Chemical Physics 40 pp. 2724-2730 (1964)
• B. J. Alder, W. G. Hoover, and D. A. Young "Studies in Molecular Dynamics. V. High-Density Equation of State and Entropy for Hard Disks and Spheres", Journal of Chemical Physics 49 pp. 3688-3696 (1968)
• B. J. Alder and C. E. Hecht "Studies in Molecular Dynamics. VII. Hard-Sphere Distribution Functions and an Augmented van der Waals Theory", Journal of Chemical Physics 50 pp. 2032-2037 (1969)
• B. J. Alder, D. M. Gass, and T. E. Wainwright "Studies in Molecular Dynamics. VIII. The Transport Coefficients for a Hard-Sphere Fluid", Journal of Chemical Physics 53 pp. 3813-3826 (1970)
• David A. Young and Berni J. Alder "Studies in molecular dynamics. XVIII. The square-well phase diagram", Journal of Chemical Physics 73 pp. 2430-2434 (1980)