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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 6. Hydration free energies for FreeSolv from GAFF and SMIRNOFF99Frosst.

Figure 6.

Left: scatter plot of SMIRNOFF99Frosst v1.0.7 versus GAFF results. Middle: Results from the new SMIRNOFF99Frosst v1.0.7 force field versus experiment. Right shows GAFF versus experiment (from prior work [21]). Statistics, with bootstrapped uncertainties representing 95% confidence intervals, are shown at the top of each panel. The x = y line is shown along the diagonal as a guide, and ±1 and ±2 kcal/mol regions are shown in green and blue-gray, respectively. GAFF and SMIRNOFF99Frosst results are expected to differ as they are essentially sibling force fields from the AMBER family. Only some 14 compounds have values differing by more than 2 kcal/mol, as discussed in the text.