CHemistry 462: Computational Chemistry lab
Chemistry 462 is a computational chemistry course for upper level undergraduates. This is a physical chemistry laboratory that aims to take the lid off of otherwise black-box numerical methods central to chemistry. Since computational tools are used in every discipline of chemistry, it is important to understand the capabilities and limitations of popular computational approaches–many of which are available in convenient and easy-to-use packages.
One of the overarching principles of the course will be "garbage-in-garbage-out". That is, the computer will always give the right answer to whatever question it is asked. The key is to ask the right question.
The animation above is of a molecular dynamics trajectory for an antifreeze protein in water (the water is not shown). Students repeat the simulation at different temperatures and simulate a melting curve.