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Potential energy surfaces of model compound 2-hexene as a function of dihedral ψ2 angle and ψ3, as defined in Figure 1. (a) Benchmark data from QM calculation. (b) Drude force field with CMAP between dihedral ψ2 and ψ3 included, (c) Drude force field without CMAP correction (d) C36 nonpolarizable force field.
