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A simple and effective solution to the constrained QM/MM simulations
2018
Journal of Chemical Physics
It is a promising extension of the quantum mechanical/molecular mechanical (QM/MM) approach to incorporate the solvent molecules surrounding the QM solute into the QM region to ensure the adequate description of the electronic polarization of the solute. However, the solvent molecules in the QM region inevitably diffuse into the MM bulk during the QM/MM simulation. In this article we developed a simple and efficient method, referred to as boundary constraint with correction (BCC), to prevent
doi:10.1063/1.5019874
pmid:29626868
fatcat:k667nuh5prbj7gzl3tafb7pszq