iAPBS Interface

iAPBS is a C/C++/Fortran interface to APBS, fast and powerful Poisson-Boltzmann equation solver. This interface enables access to most of APBS capability from within any C/C++ or Fortran code. In addition to the reference implementation, iAPBS/CHARMM, iAPBS/NAMD and iAPBS/Amber modules are also available. These modules extend CHARMM, NAMD and Amber functionality with APBS routines for electrostatic calculations.

Current version of the interface is 3.4.0 (ChangeLog). Please report any problems to rok@ucsd.edu.

Documentation

User documentation is available here. This includes installation instructions for NAMD, Amber and CHARMM modules and how to use them, with examples.

Detailed description of the iAPBS wrapper library can be found in the Programmer's Guide (html or pdf).

Download

iAPBS is now part of the official APBS distribution. Please download APBS source code from github.


Please acknowledge your use of iAPBS by citing:

Robert Konecny, Nathan A. Baker and J. Andrew McCammon, iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver (APBS), Computational Science & Discovery, 2012, 5, 015005 (preprint).

The iAPBS development is supported by grants from the National Center for Research Resources (5P41RR008605-19) and the National Institute of General Medical Sciences (8P41GM103426-19) from the National Institutes of Health.

  NBCR