A toolkit to assist ONIOM calculation, in Python
This Python package is translated from the original TAO package by Peng Tao and H. Bernhard Schlegel, which was written in Perl.
The TAO package is designed to assist in the different stages of an ONIOM QM/MM study of biomolecules, including input file preparation and checking, job monitoring, production calculations, and results analysis.
Originally written in Perl, the package is now translated to Python 3 for a more convenient development experience for the users of the TAO package due to the popularity of Python, and to incentivize open-source contribution with future implementation of new functionalities.
You can find the Jupyter notebook of this package HERE, where you can execute the python script that is based on the tutorial of the original package.
You can find the documentation of each of the functions of the Python TAO package in the [taopackage_python/docs] folder, where the md and html files of each function is auto-generated from pydoc. You can also run python <TAO_package_function>.py -h for the same documentation in your command line.