A case study by Sam Watts and Rowan Hanson, Cardiff University. We gratefully acknowledge support from CCP5 for this work.
Welcome! These tutorials are designed to help you learn more about QM/MM methods in their application for zeolite modelling.
Throughout the calculations included in the tutorials, where described forcefields have been taken from the following paper:
- Cluster formation, Single-point energies & Optimizations
- Ionisation potentials & Deprotonation energy
- Methanol adsorption & Vibrational frequencies