Skip to content
Analyse Rotational Diffusion Tensor from MD Simulations
Branch: master
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
binder move to binder folder Feb 15, 2018
example
pydiffusion
.gitignore
.travis.yml
CHANGELOG
LICENCE
README.rst
setup.cfg
setup.py

README.rst

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.

You can’t perform that action at this time.