The force field toolkit (FFTK) is a plugin for the visualization and analysis software VMD. FFTK is comprised of a set of tools that aid users in the development of CHARMM-compatible forcefield parameters, including charges, bonds, angles, and dihedrals. These tools are accessed through the provided GUI, which greatly simplifies the setup and analysis of the underlying calculations. Currently, the toolkit assumes that all QM target data is generated using Gaussian; however, we plan to expand functionality to include alternatives. More details about FFTK can be found on its official webpage.
Development of CHARMM-compatible force-field parameters for cobalamin and related cofactors from quantum mechanical calculations.
A. Pavlova, J. M. Parks*, and J. C. Gumbart*. J. Chemical Theory and Computation. 14:784-798, 2018.
Parametrization of macrolide antibiotics using the force field toolkit. A. Pavlova and J. C. Gumbart. J. Computational Chemistry. 36:2052-2063, 2015.
Rapid parameterization of small molecules using the force field toolkit. Christopher G. Mayne, Jan Saam, Klaus Schulten, Emad Tajkhorshid, and James C. Gumbart. J. Computational Chemistry, 34:2757-2770, 2013.