About FFParam-GUI

FFParam is a standalone python package designed for facilitating the parametrization of the additive CHARMM and polarizable Drude force fields. The program is a graphical user interface (GUI) created using Qt libraries and is thus cross-platform compatible. The GUI is designed to simplify the parametrization process allowing users to optimize parameters for small molecules based on the molecular mechanical (MM) model reproducing target experimental and quantum mechanical (QM) models. This is traditionally a labor-intensive manual process that FFParam has been designed to larger overcome allowing even relatively novice users to focus on improving the quality of parameters without spending time setting up the required MM and QM inputs needed for the parametrization process.

FFParam-GUI supports Gaussian and Psi4 for generating QM data while MM data can be generated with CHARMM or MolCal. It includes that ability to fit the electrostatic (charge, alpha, thole) and bonded (bond, angle, dihedral) parameters automatically. In the case of more experienced force-field developers that GUI allows for intelligent intervention in changing the parameters and other optimization criteria in an extemely easy and interactive platform to use. FFParam allows for the creation of files, running of jobs, performing analysis, displaying text or tables, plotting comparison graphs and visualization of molecules, all in a single unified platform, FFParam-GUI. The power of the package lies in the core routines which provide almost all the features required during a typical parametrization procedure.

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Current Features

  1. Works seamlessly for both CGENFF and Drude CHARMM force-field parameters.

  2. Supports Gaussian and Psi4 for generating QM data.

  3. Supports CHARMM and MolCal for generating MM data.

  4. Compares QM and MM results.

  5. Supports automated fitting of charge, alpha and thole parameters.

  6. Supports automated fitting of bond, angle and dihedrals parameters.

  7. Manual fitting of parameters is supported.

  8. Displays text and allows for editing of files.

  9. Plots comparison graphs.

  10. Visualizes molecule in a wide-range of formats.

  11. Displays table and allows mathematical operations of rows or columns.