.. QuickFF documentation master file, created by
   sphinx-quickstart on Mon Feb 10 17:45:25 2014.
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Welcome to QuickFF!
###################

.. figure:: quickff_logo.png
    :scale: 30 %
    :alt: QuickFF
    :align: left

QuickFF is a Python package developed at the 
`Center for Molecular Modeling <https://molmod.ugent.be/>`_ (CMM) to quickly 
derive accurate force fields from ab initio calculations. This website contains
all information on how to install and use QuickFF. A detailed description of the
methodology used by QuickFF to derive the force fields can be found in the 
:ref:`corresponding papers <seclab_literature>`.

.. toctree::
   :maxdepth:0
   
   papers.rst

How to cite QuickFF
*******************

If you used QuickFF in your research, please refer to QuickFF as follows:

   L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, 
   V. Van Speybroeck, *J. Comput. Chem.*, 2015, 36, 13, 1015-1027

If you use version 2.x.x or higher, please also refer to the follow-up paper

   L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, 
   V. Van Speybroeck, *J. Comput. Chem.*, 2018, 39, 16, 999-1011


Installation Guide
******************

QuickFF is developed and tested on modern Linux environments. The installation
instructions given in :ref:`this guide <seclab_ig>` are given for a Linux system only. If you want
to use QuickFF on other operating systems such as Windows or OSX, you should
have a minimal computer geek status to get it working. We are always interested
in hearing from your installation adventures.

.. toctree::
   :maxdepth: 2
   
   ig.rst


User Guide
**********

A manual elaborating on how to configure and use QuickFF to construct a force
field from *ab initio* input.

.. toctree::
   :maxdepth: 2

   ug.rst


.. _seclab_tutorials:
   
Tutorials
*********

A small list of examples illustrating the basic use of QuickFF as is described
in the User Guide:

.. toctree::
   :maxdepth: 2

   tu.rst


Validation
**********

Basic validations to test whether the force fields generated by QuickFF for a
number of systems can reproduce the *ab initio* input.

.. toctree::
    :maxdepth: 2
    
    vl.rst

Reference Guide
***************

A reference guide generated from the documentation strings in the source code.
It includes an overview of all modules included in QuickFF. This information is
based on the documentation provided in the source code. The reference guide also
includes an overview of the scripts in QuickFF as well as their basic usage and 
options. The information below can also be obtained by running the script with 
the :option:`--help` option.

.. toctree::
   :maxdepth: 2

   rg.rst


Contact
*******

For support and bug reports, please contact us at `louis.vanduyfhuys@ugent.be 
<louis.vanduyfhuys@ugent.be>`_.

Indices and tables
******************

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`