APBS 1.0.0 (2008-04)¶

New features¶

Changed license to New BSD style open source license (see http://www.opensource.org/licenses/bsd-license.php) for more information
Added in a feature limited version of PMG (Aqua) that reduces the memory footprint of an APBS run by 2-fold
Modified several routines to boost the speed of APBS calculations by approximately 10% when combined with the low memory version of APBS
Simplified parameter input for ION and SMPBE keywords (key-value pairs)
Examples and documentation for size-modified PBE code (Vincent Chu et al)
Added in “fast” compile-time option that uses optimized parameters for multigrid calculations
mg-dummy calculations can be run with any number (n>3) of grid points
Updated PMG license to LGPL
Added per-atom SASA information output from APOLAR calculations
Added per-atom verbosity to APOLAR calculation outputs
Ability to read-in MCSF-format finite element meshes (e.g., as produced by Holst group GAMER software)
Updated installation instructions in user guide
Updated inputgen.py to write out the electrostatic potential for APBS input file.

Updated tools/python/apbslib* for new NOsh functionality
Clarified ELEC/DIME and ELEC/PDIME documentation
Added more transparent warnings/error messages about path lengths which exceed the 80-character limit
Fixed small typo in user guide in installation instructions
Fixed memory leaks throughout the APBS code
Fixed NOsh_parseREAD errors for input files with r line feeds.
Fixed a variable setting error in the test examples
Fixed a bug where memory usage is reported incorrectly for large allocations on 64-bit systems
Added DTRSV to APBS-supplied BLAS to satisfy FEtk SuperLU dependency
Fixed a small bug in routines.c to print out uncharged molecule id
Limited calculation of forces when surface maps are read in