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 corresponding papers.
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 this guide 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.
User Guide¶
A manual elaborating on how to configure and use QuickFF to construct a force field from ab initio input.
Tutorials¶
A small list of examples illustrating the basic use of QuickFF as is described in the User Guide:
Validation¶
Basic validations to test whether the force fields generated by QuickFF for a number of systems can reproduce the ab initio input.
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 --help option.
Contact¶
For support and bug reports, please contact us at louis.vanduyfhuys@ugent.be.