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APBS 1.5 released

 

The latest version of APBS includes several notable features and bug fixes. This release includes the addition of Poisson-Boltzmann Analytical-Method (PB-AM), Poisson-Boltzmann Semi-Analytical Method (PB-SAM) and the Treecode-Accelerated Boundary Integral Poisson-Boltzmann method (TABI). Additionally, we have made improvements to the build system and the system tests, as well as miscellaneous bug fixes.

APBS & PDB2PQR: Electrostatic and solvation properties from complex molecules. Solve the Poisson-Boltzmann and related equations to calculate solvation energies and electrostatic properties for analysis and visualization

APBS 1.5 changes

Binary releases may be found on GitHub and on SourceForge. New Features

  • Poisson-Boltzmann Analytical Method (PBAM, see Lotan & Head-Gordon) and Semi-Analytical Method (PBSAM, see Yap & Head-Gordon) integrated with APBS.
  • PBSAM is currently only available in the Linux and OS X distributions.
  • Examples are located with the APBS examples in the pbam/ and pbsam/ directories.
  • More information and documentation may be found in the PBAM and PBSAM sections of the APBS-PDB2PQR website.
  • Tree-Code Accelerated Boundary Integral Poisson-Boltzmann Method (TABI-PB) integrated with APBS.(See Geng & Krasny)
  • Examples are located with the APBS examples in the bem/, bem-pKa/, and bem-binding-energies/ folders
  • Included NanoShaper alternative to MSMS.
  • More information and documentation may be found in the Contributions section of the APBS-PDB2PQR website
  • Added binary DX format support to the appropriate APBS tools.
  • Test suite amended and expanded.
  • Removed hard-coded limitation to number of grid points used to determine surface accessibility.

Known Bugs / Limitations

  • PBSAM not building in windows due to C standard restrictions in the Microsoft compiler implementation.

Full details here


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