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PyDiffusion is a python library to analyze the rotational and translationaldiffusion of molecules in molecular dynamics simulation or rigid body simulations.

Note: You need cython, numpy and setuptools to install pydiffusion

If you want to install the library locally for your user then append the-eflag.

For reference the requirements.txt shows the dependencies we used to run the testsuite

Please refer to theexample notebook.

M. Linke, J. Köfinger, G. Hummer: Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations. The Journal of Physical Chemistry Part B(2018, in print)

To install the library in development mode and it's own venv use

This will create a python-package-symlink to this folder and every change youmake is directly applied to your installed package.