FragIt is a python based tool that allows you to quickly fragment any molecule and use the output as an input file in quantum chemistry programs that supports such fragment based methods.

FragIt was made out of the need to quickly benchmark many different molecules while developing a new fragment based method and is now being released in the hope that it is useful for others.

Currently, the only supported method is the fragment molecular orbital method in GAMESS, but new output writers can be added easily to support other methods and programs.

There is also a version available which requires only a browser and Java. Look at the FragIt homepage for more info.

Since you found this file, it is obvious that you also found the source code. If you didn’t, you can obtain the latest version from

www.github.com/FragIt/fragit-main

If you prefer to download the source in an archive, it is available from the Downloads page

FragIt is a python library and installation is quite straight forward

python setup.py build
python setup.py install

to install it in the default locations.

in a terminal, you should be able to run type

fragit

and its help message should be displayed

In order to run FragIt, you need the following installed on your system:

• The FragIt source code, look above for information on how to obtain it
• Open Babel 2.3 or newer with python language bindings enabled.
• Numpy 1.5 or newer.
• Python version 2.4 or later (not 3.X)