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Comput Sci Discov. 2012 Jul 26;5(1). pii: 015005.

iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver (APBS).

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  • 1Department of Chemistry and Biochemistry, University of California at San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0365.

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.

PMID:
22905037
[PubMed]
PMCID:
PMC3419494
Free PMC Article

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