qmmm
======

This option controls the quantum mechanics/molecular mechanics (QM/MM) calculation details.

.. contents::
   :local:

.. option:: qm_region

   .. list-table::
      :stub-columns: 1
      :widths: 5 20
   
      * - Value
        - Atom range
      * - Default
        - None
      
   Define the atoms in the QM region.

   .. code-block:: bash
     :linenos:

     qmmm
       qm_region 1-14 16 23 45-48
     end

   In this input, atom 1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,23,45,46,47,48 will be treated with QM methods, and others will treated with MM methods.