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. Author manuscript; available in PMC: 2017 Sep 12.
Published in final edited form as: J Chem Theory Comput. 2017 Aug 8;13(9):4535–4552. doi: 10.1021/acs.jctc.7b00262

Figure 2.

Figure 2

QM (solid lines) and Drude (dashed lines) calculated potential energy surface for rotating dihedral angle CD33A-CD2C1A-CD2C1A-CD33A in 2-butene. Other degrees of freedom were allowed to relax in both QM (MP2/cc-pVDZ) and the Drude calculations.

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