QuickFF Documentation

QuickFF

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.


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

You can acces the paper through the following link:

http://dx.doi.org/10.1002/jcc.23877

Installation Guide

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.

Tutorials

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

Reference Guide

A reference guide generated from the documentation strings in the source code.

Scripts

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.

Contact

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

Indices and tables

Table Of Contents

Next topic

1. Dependencies

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