gmxapi Python module reference

The Gromacs Python package includes a high-level scripting interface implemented in pure Python and a lower-level API implemented as a C++ extension module. The pure Python implementation provides the basic gmxapi module and classes with a very stable syntax that can be maintained with maximal compatibility while mapping to lower level interfaces that may take a while to sort out. The separation also serves as a reminder that different execution contexts may be implemented quite diffently, though Python scripts using only the high-level interface should execute on all.

Package documentation is extracted from the gmxapi Python module and is also available directly, using either pydoc from the command line or help() from within Python, such as during an interactive session.

Refer to the Python source code itself for additional clarification.

See also

This copy of the documentation was built without installing the gmxapi package, and therefore lacks the full module reference. Refer to Accessing gmxapi documentation for instructions on building complete documentation, or view online.