[apbs-announce] APBS version 0.2.4 released

[Nathan A. B. <ba...@ch...>]

Version 0.2.4 of the APBS software has been released.  This version is
mainly a fix for an embarrasing boundary condition bug encountered
when using "bcfl 1".  Details follow:

  * Fixed bug which set one of the  z-boundaries to zero for "bcfl 1".  This
	can perturb results for systems where the grid boundaries are particularly
	close to the biomolecule.  While this is an embarassing bug, most systems
    using settings suggested by the psize script appear largely unaffected
	(see examples/README.html).  Thanks to Michael Grabe for finding this bug
    (Michael, you can stop finding bugs now...)
  * Updated VMD scripts to agree with the current OpenDX output format
  * A COMMENT:  As far as I can tell, the current version of OpenDX-formatted
    output (same as version 0.2.3) is fully compliant with the OpenDX
    standards (see, for example, 
    http://opendx.npaci.edu/docs/html/pages/usrgu065.htm#HDRXMPLES).  
    However, I realize this is different than the format for previous versions
    and would encourage all users to update their APBS-based applications to
    accomodate these changes.  The best solution would be for all downstream
    applications to use the APBS Vgrid class (see
	http://agave.wustl.edu/apbs/doc/api/html/group__Vgrid.html) to manipulate
    the data since this class should remain internally consistent between
    releases.  Finally, I would love to have some OpenDX guru who uses APBS to
	contact me so I can solidfy the data ouput format of APBS.  I'm about ready
    to permanently switch to another format if I can't reach a consensus with
    OpenDX...

As usual, the latest version of APBS can be downloaded from 

    http://agave.wustl.edu/apbs/download/dist/index.html

and general information about APBS can be found at:

    http://agave.wustl.edu/apbs

Thank you for your interest in the APBS software.


-- 
Nathan A. Baker, Assistant Professor
Washington University in St. Louis School of Medicine
Dept. of Biochemistry and Molecular Biophysics
Center for Computational Biology
700 S. Euclid Ave., Campus Box 8036, St. Louis, MO 63110
Phone:  (314) 362-2040, Fax:  (314) 362-0234
URL:  http://www.biochem.wustl.edu/~baker