Introduction to QM/MM - Part 2
Channel: BioExcel CoE
Date: 2020-06-25

Introduction to QM/MM coupling schemes including the ones implemented in CP2K, covering:

    Which are the different QM/MM coupling schemes?
    What is electrostatic embedding?
    What is the electron spill-out phenomenon?
    How are QM-MM long-range interactions treated in CP2K?

This lecture was first delivered by Emiliano Ippoliti as part of the 2020 Remote BioExcel Summer School on Biomolecular Simulations course.