Day 3#

Overview#

For today’s class, we return to the Lennard Jones equation to calculate the energy of a molecular system. We will compare our energy results to those reported by the National Institutes of Standards and Technology (NIST),and learn some computational tricks that allow us to simulate large systems.

Lessons#

Lesson Title

Objectives

Questions

Lennard Jones Energy of Atomic System

  • Write Python code to calculate the Lennard Jones energy.

  • How do I use the Lennard Jones equation to calculate the energy of an atomic system?

Discussions and Assignments#