QuickFF is a software package to derive accurate force fields for isolated and complex molecular systems in a quick and easy manner. The force field parameters for the covalent interaction are derived from ab initio data, i.e. an equilibrium structure and a Hessian matrix, which needs to be produced by the user. QuickFF is a tool that can easily be used by anyone with a basic knowledge of performing ab initio calculations. As a result accurate force fields are generated with minimal effort.
Documentation | http://molmod.github.io/QuickFF
Git repository | https://github.com/molmod/QuickFF
How to cite | [1] L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck. QuickFF: A Program for a Quick and Easy Derivation of Force Fields for Metal-Organic Frameworks from Ab Initio Input. Journal of Computational Chemistry, 36(13), pp. 1015-1027 (2015). https://doi.org/10.1002/jcc.23877 [2] L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck. Extension of the QuickFF Force Field Protocol for an Improved Accuracy of Structural, Vibrational, Mechanical and Thermal Properties of Metal-Organic Frameworks. Journal of Computational Chemistry, 39(16), pp. 999-1011 (2018). https://doi.org/10.1002/jcc.25173