PyDiffusion is a python library to analyze the rotational and translational diffusion of molecules in molecular dynamics simulation or rigid body simulations.
Note: You need cython and numpy to install pydiffusion
python setup.py install
If you want to install the library locally for your user then append the
Please refer to the example 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 use
This will create a python-package-symlink to this folder and every change you make is directly applied to your installed package.