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README.md

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+# mdevaluate
+
+Mdevaluate is a Python package to perform analyses of  Molecular Dynamics simulations.
+An online documentation is available at [mdevaluate.github.io](https://mdevaluate.github.io).
+Mdevaluate provides a flexible interface for the detailed analysis of dynamical and statical properties of molecular systems.
+It's main focus is the analysis of Gromacs data, but with the help of external packages ([MDAnalysis](https://www.mdanalysis.org/)) 
+it can also handle file formats, used by other simulation software.
+
+```python
+import mdevaluate as md
+
+# load the simulation
+tr = md.open(
+	directory='/path/to/simulation',
+	topology='topol.tpr',
+	trajectory='traj.xtc'
+)
+# select a subset of atoms
+water_oxygen = tr.subset(residue_name='SOL', atom_name='OW')
+
+# calculate the mean squared displacement for this subset
+time, msd = md.correlation.shifted_correlation(
+	md.correlation.msd, water_oxygen, average=True
+)
+```
+
+## Installation
+
+The package requires the Python package [pygmx](https://github.com/mdevaluate/pygmx),
+which handles reading of Gromacs file formats.
+Installation of pygmx is described in its own repository.
+
+The mdevaluate package itself is plain Python code and, hence, can be imported from its directory directly, 
+or may be installed via setuptools to the local Python environment by running
+	
+	python setup.py install
+
+
+## Running the tests
+
+Mdevaluate includes a test suite that can be used to check if the installation was succesful.
+It is based on `py.test` and located in the test directory of this repository.
+Make sure py.test is installed and run `py.test` within the repository to check if all tests pass.
+
+