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.

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License

BSD License

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Additional Project Details

Operating Systems

Linux

Intended Audience

Science/Research

User Interface

Command-line, Tk

Programming Language

Python, C

Related Categories

Python Simulation Software, Python Chemistry Software, Python Molecular Mechanics Software, Python Brute Force Tool, C Simulation Software, C Chemistry Software, C Molecular Mechanics Software, C Brute Force Tool

Registered

2012-08-01