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On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

Katharina Meier, Walter Thiel, Wilfred F. van Gunsteren. On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations. Journal of Computational Chemistry, 33(4):363-378, 2012. [doi]

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