This dataset provides the parameters and results generated for the study "Evaluation 
of solvation free energies for small molecules with the AMOEBA polarizable force field" 

Contents of dataset
PARAMETERS.tar.gz 
A gzipped and tar'd directory with the parameters of all solutes sorted by solvent for AMOEBA and GAFF force field.
This parameters directory is distributed to 4 different subdirectories:
a)chloroform (21 solutes) b)toluene (21 solutes) c)dmso (6 solutes) d)acetonitrile (6 solutes).
Each solvent includes two set of parameters for each solute (AMOEBA and GAFF).

RESULTS.tar.gz		
A gzipped and tar'd directory with the solvation free energy results of all solutes in kcal/mol, with AMOEBA and GAFF force fields, for 
each solvent, in text format. A single set of conditions for a single solute is one row in the text files. 
The first column represents the experimental data, the remaining columns (2, 3 and 4) correspond 
to the three repeat simulations. 

Noor Asidah Mohamed, Richard Bradshaw & Jonathan Essex, July 2016

