mol
=====

This option gives the initial molecular coordinates.

.. contents::
   :local:

Explicit XYZ Coordinates
-------------------------

You can simply give XYZ coordinates in Angstrom:

.. code-block:: bash
     :linenos:

     mol
       O   0.00000000000000      0.05011194954430      0.05011194954224
       H   0.00000000000000     -0.06080277603381      1.01069082652926
       H   0.00000000000000      1.01069082648951     -0.06080277607149
     end

XYZ File Name
-------------------------

You can give the XYZ file name (path can be included if necessary)

.. code-block:: bash
      :linenos:

      mol
        ../mols/water.xyz
      end
     
     
PDB File Name
-------------------------

You can give the PDB file name (path can be included if necessary)

.. code-block:: bash
      :linenos:

      mol
        proteins/ala3.pdb
      end