Molecular Dynamics Integration

• Equations of motion in cartesian coordinates

• Previously, we examined basic MD integrators

  • Verlet family
    Verlet; Leap-frog; Velocity Verlet
    
  • Popular because of their simplicity and effectiveness

• Today we will consider

  • Symmetry features that make the Verlet methods work so well
  • Multiple-timestep extensions of the Verlet algorithms

pairwise additive forces

2-dimensional space (for example)

F

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