iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver
Journal Article
·
· Computational Science and Discovery, 5:Article No. 015005
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 Lab. (PNNL), Richland, WA (United States)
- 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
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