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