Welcome to QuickFF! QuickFF is a Python package developed at the Center for Molecular Modeling (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 paper given below.
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
You can acces the paper through the following link:
QuickFF is developed and tested on modern Linux environments. The installation instructions below 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.
QuickFF can be used in two ways: by means of a single command or by importing it as a Python library in an external script. Both usages are described in this guide.
A small list of examples illustrating the basic use of QuickFF as is described in the User Guide:
A reference guide generated from the documentation strings in the source code.
An overview is provived of all modules included in QuickFF. The information below is based on the documentation provided in the source code.
An overview is provided 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 --help option.