2. Molecular Models and Interactions

This chapter covers topics about Molecular Models and Interactions.

Learning Outcomes: Molecular Models and Interactions

1. Understand and explain what a molecular model consists of

2. Know how to derive forces and energies of non-bonded interactions, bonds, angles, and dihedrals

3. Know how to code periodic boundary conditions, minimal image convention

4. Understand the general concept and derivation of the Ewald summation for long-ranged potentials

• 2.1. Introduction
• 2.2. Molecular Models
• 2.3. Periodic Boundary Conditions
• 2.4. Intermolecular Potentials
• 2.5. Short-Ranged Intramolecular Potentials
• 2.6. Long-Range Potentials