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GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools into python scripts. This is generally superior to shell scripts because of python’s better error handling and superior data structures. It also allows for modularization and code re-use. In addition, commands, warnings and errors are logged to a file so that there exists a complete history of what has been done.

Users

The README contains a brief overview and installation instructions for getting up and running quickly.

See the full GromacsWrapper online documentation for details.

Please use the Issue Tracker to report bugs and enhancement requests.

Developers

See the Developer Guide.

For commonly encountered problems and questions see the Questions and Answers