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. Author manuscript; available in PMC: 2020 May 28.
Published in final edited form as: J Chem Inf Model. 2019 Feb 21;59(5):1957–1964. doi: 10.1021/acs.jcim.8b00835

Figure 4:

Figure 4:

PMFs of rotating the acetic acid carboxyl dihedral angle. We consider variations on the force eld (GAFF, GAFF2), solute AM1-BCC partial charges (starting from syn or anti), and solvation state (gas phase, explicit TIP3P waters).