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 http://bitbucket.org/kassonlab/gromacs

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

Installation

Install as you would a regular copy of GROMACS.

$ git clone git clone https://bitbucket.org/kassonlab/gromacs.git
$ 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.

Documentation

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.