gmxapi Python module referenceΒΆ
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.
See also
Refer to the Python source code itself for additional clarification.
This copy of the documentation was built without the gmxapi package, and therefore lacks the full module reference.