APBS 1.2.1 released Print
Written by Virginia Gonzalez   
Thursday, 03 December 2009 09:12

APBS 1.2.1 has been released.  This is a bugfix release specifically aimed at addressing a problem with certain nonlinear Poisson-Boltzmann calculations.  In particular, several users noticed that Poisson-Boltzmann calculations which focused into a low dielectric region would occasionally generate very large (~1E25 kJ/mol) energies.
 This was due to a bug that caused instability in the nonlinear Poisson-Boltzmann solver.  This bug has been fixed in this release.

The full list of changes is:

       • 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.

More information about APBS as well as download links can be obtained from http://www.poissonboltzmann.org/.