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

<p>This dataset includes underlying data for the publication "Evaluating<br> parameterization protocols for hydration free energy calculations with the<br> AMOEBA polarizable force field"</p> <p>Contents:<br> Modified valence parameters for the Poltype software (valence.py). This can be<br> substituted for the existing valence.py module packaged with Poltype to make the<br> parameter assignment changes detailed in the article supplementary information. </p> <p>Results files for each parameter set (*.txt). Each consists of a 4 x 47 array of<br> numbers. Rows correspond to entries for each sequential ligand. The first column<br> in each row is the experimental hydration free energy. The following three rows<br> are computational hydration free energy predictions from three independent<br> repeat simulations.</p> <p>Script for analysis of results files (analyse_hfe.py). Short script to produce<br> descriptive statistics for packaged datasets. Expects input files in the syntax<br> of *.txt (i.e. 4 x 47 arrays)