What exactly is a molecular simulation? How are the models built, and are they trustworthy? What are the million components that make up a simulation?

My aim is to answer these questions, piece by piece. I hope to provide relatively approachable explanations for anyone who has had basic undergraduate college courses in chemistry, physics, and math.

Explaining theory in computational chemistry algorithms is hard to do without equations. Therefore, the content presented on this website will be equation-lite. For cases in which a more detailed derivation could be helpful, I’ll add links to reference articles or notes. Feedback always welcome and appreciated!

See posts in the theory category.