APBS 0.3.2 (2004-11)¶
New features¶
Updated tutorial with more mg-auto examples
Updated apbs.spec file for generating RPMs on more platforms.
Added new Python wrapper to tools/python directory showing how to run APBS without PQR and .in inputs.
Python wrappers are now configured to compile on more architectures/ from more compilers.
Updated tools/conversion/pdb2pqr to a new version (0.1.0) of PDB2PQR, which now can handle nucleic acids, rebuild missing heavy atoms, add hydrogens, and perform some optimization.
Bug fixes¶
The dimensions of the fine grids in the pka-lig example calculations were increased to give more reliable results (albeit ones which don’t agree with the reported UHBD values as well).
hz in mgparse.c causes name clash with AIX environmental variable; fixed.
Fixed documentation to state that using a kappa map does not ignore ELEC ION statements.
Added a stability fix for printing charge densities for LPBE-type calculations.
Fixed a bug in NPBE calculations which led to incorrect charge densities and slightly modified total energies.
Modified the origin when creating UHBD grids to match standard UHBD format.
Fixed VASSERT error caused by rounding error when reading in dx grid files.