We report an implementation of quantum mechanical molecular mechanical (QM/MM) calculations with AMOEBA force field applied to water molecules in the molecular mechanics region. Three AMOEBA parameter sets (AMOEBA03, iAMOEBA, and AMOEBA14) are employed, and compared to TIP3P and other water models in terms of their performance in QM/MM calculations. The effect of the MM polarization (MM induced dipoles due to QM electron density) will also be discussed.

Quantam mechanical molecular mechanical calculations using amoeba force fields

249th National Meeting (2015)

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