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 installIf you want to install the library locally for your user then append the --user flag.
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.