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. Author manuscript; available in PMC: 2015 Oct 24.
Published in final edited form as: J Chem Theory Comput. 2013 Oct 8;9(10):4507–4516. doi: 10.1021/ct4005799

Figure 4.

Figure 4

FF description of the dihedral angles. Top: energy profiles along the δ1 and δ3 internal dihedrals for GS and EES, at QM and FF level. Bottom: single point excitation wavelengths at partially optimized QM and MM geometries