QM/MM with GROMACS+CP2K - Practical 1
Channel: BioExcel CoE
Date: 2021-05-26

Recording of the first GROMACS+CP2K practical during the April 2021 course on QM/MM with GROMACS+CP2K.
Course materials available at: https://docs.bioexcel.eu/2021-04-22-qmmm-gromacs-cp2k/05-gmx+cp2k/index.html
This practical covers:
What is the GROMACS-CP2K QM/MM Interface and how can it be used?
Getting started with GROMACS-CP2K Interface
Learning how to prepare your system for a simple QM calculation
Umbrella sampling using the GROMACS-CP2K Interface

Questions about this course or about combined usage of GROMACS and CP2K to perform QM/MM simulation can be asked on the BioExcel forum: https://ask.bioexcel.eu/c/qmmm-biosim/20

Delivered in collaboration with ARCHER2 (https://www.archer2.ac.uk/)