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. Author manuscript; available in PMC: 2019 Nov 13.
Published in final edited form as: J Chem Theory Comput. 2018 Oct 30;14(11):6076–6092. doi: 10.1021/acs.jctc.8b00640

Figure 5. Densities and static dielectric constants of pure solvents, computed with GAFF and SMIRNOFF99Frosst.

Figure 5.

Densities (top) and dielectric constants (bottom) were computed with GAFF (left) and the new SMIRNOFF99Frosst v1.0.7 force field (right) (Section 2.4), for 45 liquids under varied experimental conditions (near 1 atm, various temperatures), leading to 246 data points. All panels include error bars, which are typically smaller than the size of data point markers for densities. Statistics are shown in the inset on each panel, with brackets denoting 95% confidence intervals. In (a) and (b), each compound is shown in a different color, and there are multiple data points for each compound due to variations in experimental conditions (so groups of points of the same color correspond to different experimental conditions). GAFF and SMIRNOFF99Frosst results are expected to differ as they are essentially sibling force fields from the AMBER family, with SMIRNOFF99Frosst being considerably more terse and employing direct chemical perception. A full list of compounds is available in the SI and at https://github.com/MobleyLab/SMIRNOFF_paper_code/blob/master/ThermoML_benchmark/results_GAFF/tables/data_with_metadata.csv