****
GULP
****

.. py:class:: GULP

This interface supports energy and gradient evaluations with the
`GULP <http://gulp.curtin.edu.au/gulp/>`_ molecular mechanics package
(version 5.2 or later)

A GULP :ref:`Theory <theories>` object can be specified as follows::

  my_frag = Fragment(coords='...')

  my_theory = GULP(frag=my_frag,
                   ff='...',
                   ...)

which would then be called as ``theory=my_theory`` in subsequent tasks.


General options
===============

.. py:attribute:: molecule

   (default: ``False``) Use molecular forcefield rules

.. py:attribute:: conjugate

   (default: ``True``) Use conjugate gradients minimiser for shell relaxation