Computation of forces arising from the linear Poisson–Boltzmann method in the domain-decomposition paradigm
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The Linearized Poisson–Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article we derive the analytical forces of the domain-decomposition-based ddLPB-method. We present an efficient strategy to compute the forces and its implementation, and present numerical tests illustrating the accuracy and efficiency of the computation of the analytical forces.
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