Illinois PHYS 466, Lecture 4: Molecular Dynamics
- What to choose in an integrator
- Boundary Conditions in Space and time
- Reading assignment: Frenkel and Smit Chapter 4
- Characteristics of simulations
- The Verlet Algorithm
- Higher Order Methods?
- Quote from Berendsen
- Long-term stability of Verlet
- Spatial Boundary Conditions
- Why use Periodic Boundary Conditions?
- Periodic Boundary Conditions
- Periodic distances
- LJ Force Computation
- Complexity of Force Calculations
- Neighbor Lists:
O(N2) to O(N)
- A Neighbor Table
- Constructing Neighbor Lists: use skin depth
- Improvements: the Cell Method
- Next time
Researchers should cite this work as follows:
David M. Ceperley (2009), "Illinois PHYS 466, Lecture 4: Molecular Dynamics," https://nanohub.org/resources/6239.