A tool to characterize the local structure of liquid water by geometric order parameters
A tool to characterize the local structure of liquid water by geometric order parameters.
$ pip install iorder
$ git clone https://github.com/ipudu/order $ cd order $ python setup.py install
# calculate bar parmeter for center atom of O $ order foo.xyz -t bar -c 'O' -f 100 -b 100
Order is ready to calculate several geometric order parameters:
- Orientational Tetrahedral Order
- Translational Tetrahedral Order
- Asphericity of the Voronoi Cell
- Ionic Conductivity
- and more
The documentation of Order is available at http://order.readthedocs.io/.
Contributions to this library are always welcome and highly appreciated.
MIT - See the LICENSE for more information.