Underlying Data For "Evaluation Of Solvation Free Energies For Small Molecules With The Amoeba Polarizable Force Field"

Mohamed, Noor Asidah, Bradshaw, Richard and Essex, Jonathan (2016) Underlying Data For "Evaluation Of Solvation Free Energies For Small Molecules With The Amoeba Polarizable Force Field". Zenodo doi:10.5281/zenodo.59203 [Dataset]

Abstract

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.

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Contributors

Creator: Richard Bradshaw

Creator: Jonathan Essex

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