GROMACS bindings package

pip install gromacs==0.0.0


This is a fork of the main Gromacs project in which interface, API, and extensibility issues are being investigated. The forked project lives on Bitbucket at

In addition to a regular GROMACS installation, this fork provides libgmxapi for high-level C++ access to GROMACS MD simulation. It exists primarily to support the gmxpy companion project that provides a Python module

This file supplants the main README file to avoid merge conflicts while providing convenient documentation to the BitBucket repository browser.


Install as you would a regular copy of GROMACS.

$ git clone git clone
$ mkdir build
$ cd build
$ cmake ../gromacs -DCMAKE_INSTALL_PREFIX=/path/to/where/i/want/gromacs
$ make install

You may then either source the gmxrc file as usual or export the environment variable gmxapi_DIR=/path/to/where/i/want/gromacs to help gmxpy or your own CMake project to find what it needs to build against the gmxapi library.


To build additional documentation, use the additional build targets gmxapi_cppdocs and gmxapi_cppdocs_dev. You will need to have doxygen installed. If you would like to write code that uses libgmxapi, make gmxapi_cppdocs. For more detail, or if you would like to extend or contribute to the API, make gmxapi_cppdocs_dev.

Then refer either to docs/html/doxygen/api-user/index.html or docs/html/doxygen/api-dev/index.html in the build directory.

Also, please use the issue tracking system on Bitbucket or feel free to suggest other modes of communication.