IAPBS: A programming interface to the adaptive Poisson-Boltzmann solver

Abstract

The adaptive Poisson-Boltzmann solver (APBS) is a state-of-the-art suite for performing Poisson-Boltzmann electrostatic calculations on biomolecules. The iAPBS package provides a modular programmatic interface to the APBS library of electrostatic calculation routines. The iAPBS interface library can be linked with a FORTRAN or C/C++ program, thus making all of the APBS functionality available from within the application. Several application modules for popular molecular dynamics simulation packages - Amber, NAMD and CHARMM - are distributed with iAPBS allowing users of these packages to perform implicit solvent electrostatic calculations with APBS. © 2012 IOP Publishing Ltd.