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APBS-1.5.0

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@sobolevnrm sobolevnrm released this 04 Jul 01:01

APBS 1.5 CHANGELOG

These are notes for APBS version 1.5

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.

Bug Fixes

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

Notes

  • 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.