AlchemicalITP

The Gromacs itp file parser and writer for multi-step alchemical transformation.

Installing from source

from source. Clone the source from GitHub with::

git clone https://github.com/xiki-tempula/alchemicalitp.git

then do::

cd alchemicalitp
pip install .

Uasge

Please see the full documentation from RTD. https://alchemicalitp.readthedocs.io/

Copyright

Copyright (c) 2020, Zhiyi Wu

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.3.