Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
Lecture
Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
This lecture covers the integration of quantum mechanics (QM) and molecular mechanics (MM) in computational chemistry, focusing on CP2K software. Topics include electronic structure calculations, QM/MM schemes, performance optimization, multiple force evaluations, and combining QM and MM for atomistic simulations.