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. Author manuscript; available in PMC: 2018 May 9.
Published in final edited form as: J Chem Theory Comput. 2017 Apr 19;13(5):2053–2071. doi: 10.1021/acs.jctc.7b00067

Figure 6.

Figure 6

Two-dimensional potential energy surfaces (kcal mol-1) of ζ vs. ε for the T3PM model compound. Non-target dihedrals and sugar pucker were constrained to characteristic values of the indicated geometries (see Methods). Each surface is offset to the global minimum. QM potential energies are computed using the MP2/6-31+G* model chemistry.