a Toolset for Molecular Mechanical Force Field Parameterization

Add a Review
5 Downloads (This Week)
Last Update:
Download ParamITPack-1.0.tar.bz2
Browse All Files



ParamIT is a toolkit aiding the development of molecular mechanical force field parameterization of small, drag like, molecules within CHARMM general force field (CGenFF) protocol. The developed toolkit helps the researchers in following ways: 1) automating the creation of multiple input files for quantum and molecular mechanics programs, 2) automating the output analysis and 3) substitute the use of full MM programs with a faster specialized one. The developed tools include: 1) generator of molecule-water complexes with graphical user interface (GUI), 2) semi-automatic frequency analysis using symbolic potential energy distribution matrix and comparison of optimized internal coordinates, 3) GUI for charge fitting with three modes: manual, Monte-Carlo sampling or brute force, and 4) GUI for dihedral terms fitting. The usage of these tools decreases the labor effort, lowers manual input errors and reduces the time needed for accurate MM parameterization efforts.

ParamIT Web Site


Write a Review

User Reviews

Be the first to post a review of ParamIT!

Additional Project Details

Intended Audience


User Interface

Command-line, Tk

Programming Language

C, Python


Screenshots can attract more users to your project.
Features can attract more users to your project.

Icons must be PNG, GIF, or JPEG and less than 1 MiB in size. They will be displayed as 48x48 images.