Dinamica molecular

QuickFF

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

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