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apbs-pdb2pqr: APBS 1.4.2.1

Authors: kmonson; Keith T. Star; Liz; astevens-pnnl; Tucker Beck; Nathan Baker; karinaliles; +7 Authors

apbs-pdb2pqr: APBS 1.4.2.1

Abstract

APBS 1.4.2.1 CHANGELOG These are notes for APBS version 1.4.2.1. Binary releases may be found on GitHub and on SourceForge. Changes from 1.4.2 Actually included PB-AM binary, examples and documentation -- note that this is Linux and OS X only! Fixed Windows build so that it is not a Debug build, and ensured that no DLLs are missing New Features Poisson-Boltzmann Semi-Analytical Method (PB-AM) packaged and built with APBS the binary is called mpe and colocated with the apbs binary documentation is with the APBS documentation, and called PBE_Manual_V1.docx examples are located with APBS examples in a pb-am directory 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

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