This is the Linux app named ParamIT to run in Linux online whose latest release can be downloaded as ParamITPack-1.0.tar.bz2. It can be run online in the free hosting provider OnWorks for workstations.
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SCREENSHOTS:
ParamIT to run in Linux online
DESCRIPTION:
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.Audience
Science/Research
User interface
Command-line, Tk
Programming Language
C, Python
This is an application that can also be fetched from https://sourceforge.net/projects/paramit/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.