:py:mod:`ccs_fit.scripts.ccs_export_FF`
=======================================

.. py:module:: ccs_fit.scripts.ccs_export_FF


Module Contents
---------------


Functions
~~~~~~~~~

.. autoapisummary::

   ccs_fit.scripts.ccs_export_FF.Buckingham
   ccs_fit.scripts.ccs_export_FF.Lennard_Jones
   ccs_fit.scripts.ccs_export_FF.Morse
   ccs_fit.scripts.ccs_export_FF.Pedone
   ccs_fit.scripts.ccs_export_FF._write
   ccs_fit.scripts.ccs_export_FF.write_LAMMPS
   ccs_fit.scripts.ccs_export_FF.write_GULP
   ccs_fit.scripts.ccs_export_FF.write_FF
   ccs_fit.scripts.ccs_export_FF.main



.. py:function:: Buckingham(r, A, B, C)


.. py:function:: Lennard_Jones(r, eps, sigma)


.. py:function:: Morse(r, De, a, re)


.. py:function:: Pedone(r, De, a, re, C)


.. py:function:: _write(elem1, elem2, CCS_params, f_Buck, f_LJ, f_Mor, f_Ped, exp=True)


.. py:function:: write_LAMMPS(jsonfile, scale=50, format='lammps')


.. py:function:: write_GULP(jsonfile, scale=50, format='GULP')

   spline <cubic> <reverse> <intra/inter> <bond/x12/x13/x14/mol/o14/g14> <kcal/kjmol> <type_of_bond>
   atom1 atom2 <shift> <rmin> rmax <1*flag>
   energy_1 distance_1
   energy_2 distance_2


.. py:function:: write_FF(CCS_params_file)


.. py:function:: main()