Random walk algorithms for estimating electrostatic properties of large molecules
نویسندگان
چکیده
The problem of computing the electrostatic energy of a large molecule is considered. It is reduced to solving the Poisson equation inside the domain and the linear Poisson-Boltzmann equation in the exterior, coupled by boundary conditions. Monte Carlo estimates for the potential point values, their derivatives, and the energy are constructed. These estimates are based on the walk on spheres and walk on boundary algorithms. Results of some illustrative calculations are presented.
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تاریخ انتشار 2004