Molecular dynamics

• Ab initio molecular dynamics
• Barostats
• Car-Parrinello technique
• Constraints:
  • LINCS
  • RATTLE
  • SETTLE
  • SHAKE
    • M-SHAKE
    • P-SHAKE
    • Q-SHAKE
    • RD-SHAKE
  • WIGGLE
• Event-driven molecular dynamics
• Initial configuration
• Integrators for molecular dynamics
• Milestoning
• Rigid bodies
• Thermostats
• Time step
  • RESPA a multiple time step method.
• Velocity Verlet algorithm
• Verlet leap-frog algorithm
• Virial pressure

General reading

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