Tutorial – Introduction to QMMM simulations using GROMACS-CP2K Interface

Trainer: Dmitry Morozov

Overview: This is a practical introduction to the GROMACS-CP2K interface. It will take you step-by-step through performing different types of QM/MM simulations using real research examples.

Learning outcomes

By the end of this session you will be able to:

• Use the GROMACS-CP2K interface to set up a simple QM/MM calculation.
• Perform umbrella sampling with QM/MM.
• Use non-standard parameters in your CP2K input.

Materials

• QM/MM – GROMACS-CP2K interface – tutorial handbook
• QM/MM – GROMACS-CP2K interface – tutorial slides