4. Molecular Dynamics

This chapter covers the fundamentals of molecular dynamics.

Learning Outcomes: Molecular Dynamics

1. Understand and explain…

2. Know how to calculate …

3. Code

• 4.1. Verlet Integration
• 4.2. Thermostats
• 4.3. Langevin Dynamics
• 4.4. Using MD Packages
• 4.5. Initialization and Neighbor Searching
• 4.6. HPC (High-Performance Computing)