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DOE OSTI · 1086419

iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver

Konecny, Robert·Baker, Nathan A.·McCammon, J. A.
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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.

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Konecny, Robert, Baker, Nathan A., McCammon, J. A.. 2012-07-26. iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver. https://doi.org/10.1088/1749-4699%2F5%2F1%2F015005

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