Python API
==========

``prepmd`` is also accessible via a Python API:

.. code-block:: python

   from prepmd.add_modeller_license import setup_license

   setup_license("<your license key>")  # only needs to be done once

   from prepmd.prep import prep

   prep("6xov", "6xov.cif", "working_dir")

   from prepmd.run import run

   run("6xov.cif", traj_out="traj.xtc")