.. zsm5 documentation master file, created by
   sphinx-quickstart on Thu Sep 13 16:56:37 2018.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

**********************
**Modelling zeolites**
**********************

*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: 

`Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. Aluminosilicates <https://dx.doi.org/10.1021/j100023a036>`_


.. toctree::
   :maxdepth: 2
   :caption: Contents:

   cut_spoint_opt
   ipot_dp
   methanol_vib