DASHMM Accelerated Adaptive Fast Multipole Poisson-Boltzmann Solver

The DASHMM Accelerated Adaptive Fast Multipole Poisson-Boltzmann (DAFMPB) package computes the numerical solution of the linearized Poisson-Boltzmann equation that describes electrostatic interactions of molecular systems in ionic solutions.

The linearized Poisson-Boltzmann equation is reformulated as a boundary integral equation and is subsequently discretized using the node-patch scheme. The resulting linear system is solved using GMRES. Within each iteration, the matrix-vector multiplication is accelerated using the DASHMM library.