Underlying data for "Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field"

<p>This dataset provides the parameters and results generated for the study &quot;Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field&quot;</p> <p>Contents of dataset:<br /> PARAMETERS.tar.gz<br /> A gzipped and tar&#39;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).</p> <p>RESULTS.tar.gz<br /> A gzipped and tar&#39;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.</p>