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Free download ParamIT to run in Linux online Linux app to run online in Ubuntu online, Fedora online or Debian online

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.

Download and run online this app named ParamIT to run in Linux online with OnWorks for free.

Follow these instructions in order to run this app:

- 1. Downloaded this application in your PC.

- 2. Enter in our file manager https://www.onworks.net/myfiles.php?username=XXXXX with the username that you want.

- 3. Upload this application in such filemanager.

- 4. Start the OnWorks Linux online or Windows online emulator or MACOS online emulator from this website.

- 5. From the OnWorks Linux OS you have just started, goto our file manager https://www.onworks.net/myfiles.php?username=XXXXX with the username that you want.

- 6. Download the application, install it and run it.

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.

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