Molecular simulations for studying aqueous solvation shells and calculating free energies of de-coordination.
Classes and functions to run all the analysis are packaged in solvation_shells. Since this is not packaged to be installable, add the directory to your PYTHONPATH to access this code. Run the following in the command line or add it to your .bashrc:
export PYTHONPATH="$(pwd)/solvation_shells/:$PYTHONPATH"