hobipb

This software contains the parallel higher-order boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. A well-posed boundary integral formulation is used to ensure the fast convergence of Krylov subspace linear solver such as GMRES. The molecular surfaces are first discretized with flat triangles and then converted to curved riangles with the assistance of normal information at vertices. To maintain the desired accuracy, four-point Gauss-Radau quadratures are used on regular triangles and sixteen-point Gauss-Legendre quadratures together with regularization transformations are applied on singular triangles. We take advantage of the embarrassingly parallel feature of boundary integral formulation, and parallelize the schemes with the message passing interface (MPI) implementation.

REFERENCE: W.H. Geng, Parallel higher-order boundary integral electrostatics computation on molecular surfaces with curved triangulation, J. Comput. Phys., 241, 253-265 (2013).