APBS 1.2.1 (2009-12)

Bug fixes

  • Added in warning into focusFillBound if there is a large value detected in setting the boundary conditions during a focusing calculation
  • Added in a check and abort in Vpmg_qmEnergy if chopped values are detected. This occurs under certain conditions for NPBE calculations where focusing cuts into a low-dielectric regions.
  • Fixed a bug in Vpmg_MolIon that causes npbe based calculations to return very large energies. This occurs under certain conditions for NPBE calculations where focusing cuts into a low-dielectric regions.