Softwares

FFParam

FFParam is a standalone Python package for CHARMM force field parametrization, supporting both the additive CGenFF/CHARMM36 and Drude polarizable force fields. The package includes a cross-platform graphical user interface (GUI) to streamline the parameterization workflow.

FFParam shields the user from labor-intensive manual work and shifts the focus toward the accuracy and quality of the parameters. A new version was released in 2024, featuring validation capabilities against experimental properties such as density, heat of vaporization, and free energy of solvation.

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DAMQT

DAMQT is a software package for rapid computation and analysis of electron density, density deformations, electrostatic potential, electric field, and Hellmann–Feynman forces in molecules.

Features include:

• Quantification and visualization of lone pairs, electrostatic potential isosurfaces, and zero-flux surfaces.
• MPI-enabled modules for parallel computation.
• Redesigned graphical interface with support for multiple 2D plotters and 3D viewers in a single session.
• Support for loading multiple molecules in the same 3D window.

Version 3 of DAMQT includes the Electrostatics for Intermolecular Complexation module, facilitating cluster geometry optimization.

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