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Published January 9, 2016 | Version apbs-1.4.2
Software Open

apbs-pdb2pqr: APBS 1.4.2

Authors/Creators

  • 1. Pacific Northwest National Laboratory
  • 2. SCI Institute
  • 3. Pacific Northwest National Laboratory and Brown University
  • 4. PNNL
  • 5. Gentoo Linux

Description

APBS 1.4.2 CHANGELOG These are notes for APBS version 1.4.2. New Features
  • Poisson-Boltzmann Semi-Analytical Method (PB-SAM) packaged and built with APBS
  • New Geometric flow API and improvements in speed (#235)
  • Support for BinaryDX file format (#216)
  • SOR solver added for mg-auto input file option
  • DXMath improvements (#168, #216)
  • Test suite improvements
    • APBS build in Travis-CI
    • Geometric Flow tests added
    • Protein RNA tests enabled (#149)
    • Intermetiate result testing (#64)
  • Example READMEs onverted to markdown and updated with latest results
Bug Fixes
  • OpenMPI (mg-para) functionality restored (#190)
  • Fixed parsing PQR files that contained records other than ATOM and HETATM (#77, #214)
  • Geometric Flow boundary indexing bug fixed
  • Build fixes:
    • Out of source CMake builds are again working
    • Python library may be built (#372)
    • CentOS 5 binary builds for glibc compatibility
    • Pull requests merged
  • Removed irrelevant warning messages (#378)
Notes

The following packages are treated as submodules in APBS:

  • Geometric Flow has been moved to it's own repository
  • FETk has been cloned so that we have could effect updates
  • PB-SAM lives here

Added chat feature for users. This can also be found from the support tab on http://www.poissonboltzmann.org/.

Known Bugs
  • Travis CI Linux builds are breaking because Geometric Flow relies on C++11 and Travis boxen have an old GCC that doth not support C++11. This is also an issue for CentOS 5
  • BEM is temprarily disabled due to build issues
  • Geometric Flow build is currently broken on Windows using Visual Studio

Files

apbs-pdb2pqr-apbs-1.4.2.zip

Files (43.9 MB)

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md5:46713d06216ddd003fc1dabece79c7f0
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Additional details

Related works

Is supplement to
https://github.com/Electrostatics/apbs-pdb2pqr/tree/apbs-1.4.2 (URL)