Parallel Solution of the Poisson-Boltzmann Equation for Proteins

摘要

A fortran code PBSOLVE is created for numerical solution of a linear Poisson - Boltzman equation. Finite difference discretization and successive overrelaxation (SOR) iterations on the sequence of grids are used to obtain the approximate electrostatic potential on the grid. Error control is provided by comparison of solutions on nested grids. A parallel version of the PBSOLVE which exploits the message passing interface (MPI) has also been constructed. The performance of the program and the efficiency of parallelization have been tested on the small peptide Met-Enkephalin.