The main documentation page for the FFTK plugin is available here.


We have developed a series of screencasts to guide users through the entire parameterization process for a small organic molecule, pyrrolidine. Each screencast covers a particular step of the parameterization, with a specific focus on the technical aspects of using ffTK. Additional information pertaining to theory behind pyrrolidine parameterization can be found elsewhere (Vanommeslaeghe, K. et al. J. Comput. Chem. 2010, 31, 671-690).

  1. System Preparation I: Generating PSF & PDB Files Using Molefacture
  2. System Preparation II: Setting NONBONDED Parameters By Analogy
  3. System Preparation III: Geometry Optimization at the QM Level of Theory
  4. Charges I: Generating Water Interaction Target Data
  5. Charges II: Charge Optimization
  6. Bonded: Calculating Bond and Angle Parameters
  7. Dihedrals I: Generating Dihedral Scan Target Data
  8. Dihedrals II: Iterative Fitting of Dihedral Parameters