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. Author manuscript; available in PMC: 2008 Dec 11.
Published in final edited form as: J Chem Theory Comput. 2007 Mar;3(2):390–406. doi: 10.1021/ct600240y

Figure 5.

Figure 5

Comparison between the energies calculated for different MM environments with the same QM conformation. The X-axis is the energy calculated by direct QM/MM method in which the exact QM electron density is solved for each QM/MM conformation; the Y-axis is the energy calculated by the RPP method with polarizable QM charges. The RPP is constructed using the mean-field of all MM charges as the external electrostatic potential for the QM part. For better display, the energies on both axes have been shifted by the same amount.