Electrostatics/apbs-pdb2pqr: APBS-1.5

APBS 1.5 CHANGELOG These are notes for APBS version 1.5

• Binary releases may be found on GitHub and on SourceForge.

• 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.

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

• Build an iAPBS build bug.
• Fixed miscellaneous Windows build issues.
• OS X bundle problem on El Capitan.

• The following are included in APBS as Git submodules:
• Geometric Flow (link)
• FETk (link)
• PBAM/PBSAM (link)
• TABI-PB (link)
• To build on Windows from source, the root CMakeLists.txt file needs to be modified by un-commenting out the lines after "#if building on Windows" and commenting out the corresponding lines above.