Gökcan, Hatice Kratz, Eric Darden, Thomas A. Piquemal, Jean-Philip Cisneros, G. Andrés QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential The use of advanced polarizable potentials in quantum mechanical/molecular mechanical (QM/MM) simulations has been shown to improve the overall accuracy of the calculation. We have developed a density-based potential called the Gaussian electrostatic model (GEM), which has been shown to provide very accurate environments for QM wave functions in QM/MM. In this contribution we present a new implementation of QM/GEM that extends our implementation to include all components (Coulomb, exchange–repulsion, polarization, and dispersion) for the total intermolecular interaction energy in QM/MM calculations, except for the charge-transfer term. The accuracy of the method is tested using a subset of water dimers from the water dimer potential energy surface reported by Babin et al. (<i>J. Chem. Theory Comput.</i> <b>2013</b> <i>9</i>, 5395–5403). Additionally, results of the new implementation are contrasted with results obtained with the classical AMOEBA potential. Our results indicate that GEM provides an accurate MM environment with average root-mean-square error <0.15 kcal/mol for every intermolecular interaction energy component compared with SAPT2+3/aug-cc-pVTZ reference calculations. MM environment;calculation;2013 9;QM wave functions;polarizable potentials;water dimers;implementation;AMOEBA;interaction energy component;Density-based Polarizable;GEM;interaction energy;energy surface;theory Comput;charge-transfer term;SAPT;water dimer 2018-05-18
    https://acs.figshare.com/articles/journal_contribution/QM_MM_Simulations_with_the_Gaussian_Electrostatic_Model_A_Density-based_Polarizable_Potential/6328571
10.1021/acs.jpclett.8b01412.s001