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+# Pygmx
+
+A Cython wrapper for the shared library of `GROMACS 5.1`.
+
+## Installation
+
+Pygmx requires some python packages and an installation of `GROMACS 5.1`.
+
+### Python requirements
+
+* Cython
+* NumPy
+
+### Gromacs installation
+
+The shared library of `GROMACS 5.1`and the corresponding c++ header files need to be present on the system.
+If the shared library is installed globally, the environment variable `LD_LIBRARY_PATH` must be set.
+The installation process will look for the header files by replacing any `lib` folder
+in `LD_LIBRARY_PATH` with `include`.
+
+If no header files are present, simply pull the submodule `gromacs` in this repository.
+To build the shared library, follow the [official installation instructions](http://manual.gromacs.org/documentation/5.1.2/install-guide/index.html),
+starting with step 4 (creating a build directory).
+
+### Installing pygmx
+
+When the requirements are met, the installation should be easy.
+Navigate to the top folder of the repository and run the command
+
+    python setup.py install
+
+This builds the cython modules and installs them into the local python distribution.