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. Author manuscript; available in PMC: 2023 Jan 24.
Published in final edited form as: J Chem Inf Model. 2022 Nov 26;62(23):6094–6104. doi: 10.1021/acs.jcim.2c01185

Figure 2:

Figure 2:

Histograms of the relative conformer energy differences as computed for compare-forcefields (equation S1) for each force field relative to QM. Each molecular structure, including different conformers of the same molecule, is counted separately. Since the global minimum molecular structures were set to zero deliberately and add a constant offset to the central bin, they are removed from the counts. A force field having higher agreement with QM would have a higher bin centered at ΔΔE = 0 kcal/mol. (a) compares the latest release of all three force field families over the public dataset. (b) shows the three histograms belonging to the OpenFF family of force fields and GAFF-2.11 over the proprietary set. OpenFF-1.3.0 (cyan) and GAFF-2.11 (orange) slightly overlap in the central bin of (b)