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APBS-3.0.0

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@sobolevnrm sobolevnrm released this 04 Jul 02:19

APBS 3.0 CHANGELOG

These are notes for APBS version 3.0

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.

Minor Updates

  • PB(S)AM now requires the key work 'pos' for the term argument.
  • PB(S)AM 'surf' keyword has been replaced with the 'usemesh' keyword.
  • PB(S)AM 'salt' keyword has been replaced with the 'ion' keyword.
  • PB(S)AM dynamics parameters are no longer accepted in the ELEC section.
  • PB(S)AM now has only one type of ELEC method: pb(s)am_auto.
  • PB(S)AM 'gridpts' keyword has been replaced with 'dime' keyword.
  • PB(S)AM 'dx' and '3dmap' keywords are deprecated to use the 'write' one instead.
  • BEM mesh keyword now requires method names instead of just integer values.
  • GEOFLOW ELEC type has been change from 'geoflow-auto' to 'geoflow'.
  • Fixed miscellaneous Windows build issues.
  • Update the build configurations for the Pythons libraries.

Notes

  • The following are included in APBS as Git submodules: