Parallel AFMPB solver with automatic surface meshing for calculation of molecular solvation free energy

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
We present PAFMPB, an updated and parallel version of the AFMPB software package for fast calculation of molecular solvation-free energy. The new version has the following new features: (1) The adaptive fast multipole method and the boundary element methods are parallelized; (2) A tool is embedded for automatic molecular VDW/SAS surface mesh generation, leaving the requirement for a mesh file at input optional; (3) The package provides fast calculation of the total solvation-free energy, incl...

Title of program: Parallel AFMPB
Catalogue Id: AEGB_v2_0

Nature of problem
Numerical solution of the linearized Poisson-Boltzmann equation that describes electrostatic interactions of molecular systems in ionic solutions.

Versions of this program held in the CPC repository in Mendeley Data
AEGB_v1_0; AFMPB: Adaptive Fast Multipole Poisson-Boltzmann Solver; 10.1016/j.cpc.2010.02.015
AEGB_v1_1; AFMPB; 10.1016/j.cpc.2013.05.012
AEGB_v2_0; Parallel AFMPB; 10.1016/j.cpc.2014.12.022