| 2 | Mathematical and Numerical Aspects of the Adaptive Fast Multipole Poisson-Boltzmann Solver显示文摘This paper summarizes the mathematical and numerical theories and computational elements of the adaptive fast multipole Poisson-Boltzmann(AFMPB)solver.We introduce and discuss the following components in order:the Poisson-Boltzmann model,boundary integral equation reformulation,surface mesh generation,the nodepatch discretization approach,Krylov iterative methods,the new version of fast multipole methods(FMMs),and a dynamic prioritization technique for scheduling parallel operations.For each component,we also remark on feasible approaches for further improvements in efficiency,accuracy and applicability of the AFMPB solver to largescale long-time molecular dynamics simulations.The potential of the solver is demonstrated with preliminary numerical results. | Bo Zhang Benzhuo Lu Xiaolin Cheng Jingfang Huang Nikos P.Pitsianis Xiaobai Sun JAndrew McCammon | 2013 | Communications in Computational Physics2013，13，1： | 0 |
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