iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver

Journal Article · Thu Jul 26 04:00:00 EDT 2012 · Computational Science and Discovery, 5:Article No. 015005

DOI:https://doi.org/10.1088/1749-4699/5/1/015005· OSTI ID:1086419

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

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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1086419
• Report Number(s): PNNL-SA-88092; 400412000
• Journal Information: Computational Science and Discovery, 5:Article No. 015005, Journal Name: Computational Science and Discovery, 5:Article No. 015005
• Country of Publication: United States
• Language: English

Related Subjects

electrostatics
molecular simulation
software
solvation