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PyDiffusion

https://travis-ci.org/bio-phys/pydiffusion.svg?branch=master

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

INSTALL

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 --user flag.

Usage

Please refer to the example notebook.

References

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)

DEVELOPMENT

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.

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Analyse Rotational Diffusion Tensor from MD Simulations

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