***********************
Modelling a P450 enyzme
***********************

.. P450 ENZYME TUTORIAL REVISION HISTORY
.. Version 1 by You Lu, Kakali Sen, Tom Keal, winter 2021

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

   p450_prep
   p450_solvation
   p450_md
   p450_shell
   p450_qmmm


In this tutorial you will learn how to perform a QM/MM calculation on an 
enzymatic system using a CHARMM biomolecular forcefield to describe
the environment around the active site.

.. note:: To run all of the examples in this tutorial, your copy of ChemShell
  needs to be compiled with DL_POLY, DL_FIELD, NAMD, PDB2PQR and CHARMM 
  forcefield support. Please see the installation guide in the manual for 
  further guidance.

  The QM/MM example uses GAMESS-UK as the example QM code, but other QM
  codes may be substituted for this.


.. warning:: The workflow described in this tutorial is currently only 
  suitable for calculations using CHARMM forcefields. ChemShell also
  supports calculations using AMBER forcefields, but these follow a 
  different workflow. Please see the DL_POLY manual page for more 
  details.