iAPBS: a programming interface to the adaptive Poisson-Boltzmann solver

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. (paper)