michaelsluydts/yaff

Yaff is yet another force-field code

Yaff stands for "Yet another force field". It is a pythonic force-field code used by Toon and Louis to test-drive their new models. The original motivation to develop Yaff was to provide a good reference implementation of the force fields developed at the Center for Molecular Modeling (CMM) at Ghent University. In its current version, Yaff is general and flexible enough to handle a large variety of force field models.

More information about Yaff can be found on the CMM Code website: http://molmod.ugent.be/software

Yaff is distributed as open source software under the conditions of the GPL license version 3. Read the file COPYING for more details, or visit http://www.gnu.org/licenses/

Installation

Yaff can be installed with pip (system wide or in a virtual environment):

pip install numpy Cython
pip install yaff

Alternatively, you can install Yaff in your home directory:

pip install numpy Cython --user
pip install yaff --user

Lastly, you can also install MolMod with conda. (See https://www.continuum.io/downloads)

conda install -c molmod yaff

Testing

The tests can be executed as follows:

nosetests yaff