Molecular dynamics

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

General reading

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