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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 5:

Figure 5:

Comparison of GAFF and GAFF2 force fields in PMFs of rotating the acetic acid carboxyl dihedral angle. Both are in strong agreement with each other. The PMFs displayed in this figure came from gas phase simulations with syn charges. Similar conclusions were drawn for PMFs from aqueous simulations and from using anti charges (Figure 4).