Python package for molecular structure and Gromacs topology manipulation

You can use mdjoy under the terms of the MIT License; see LICENSE.md in the project files.

This is experimental software developed for my specific needs and those of other members of the laboratory I worked in. It has not been extensively tested. Use at your own risks!

This package was developed for Python 3.6 and will not work with Python 2. Link the src directory or copy its contents to a location where it will be found by your Python interpreter. If the progressbar package is available, it will be used to monitor the progress of some algorithms.

There is no documentation for this package. A short tutorial about editing Gromacs topologies is available on the TheoChem@RUB wiki (restricted to in-campus access):

• https://bochum.theochem.rub.de/mediawiki/index.php/Editing_Gromacs_topologies

Refer to the source code, docstrings, and to the examples directory for more details.

Mdjoy is developed by Olivier Fisette in the Molecular Simulation Group of Lars V. Schäfer at the Center for Theoretical Chemistry of Ruhr-University Bochum, Germany.

Contributions, bug reports and feature suggestions are welcome. Development is tracked in the project’s repository.