Underlying data for "Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field"

This dataset includes underlying data for the publication "Evaluating
parameterization protocols for hydration free energy calculations with the
AMOEBA polarizable force field"

Contents:
Modified valence parameters for the Poltype software (valence.py). This can be
substituted for the existing valence.py module packaged with Poltype to make the
parameter assignment changes detailed in the article supplementary information. 

Results files for each parameter set (*.txt). Each consists of a 4 x 47 array of
numbers. Rows correspond to entries for each sequential ligand. The first column
in each row is the experimental hydration free energy. The following three rows
are computational hydration free energy predictions from three independent
repeat simulations.

Script for analysis of results files (analyse_hfe.py). Short script to produce
descriptive statistics for packaged datasets. Expects input files in the syntax
of *.txt (i.e. 4 x 47 arrays)