Dear APBS Users -- 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/. We apologize for this bug and thank you for your continued support of APBS. Sincerely, The APBS Development Team |
Hi All -- We are pleased to announce the latest release of APBS, version 1.2.0, available for download fromhttp://www.poissonboltzmann.org/apbs/downloads. This version features a number of changes which are summarized online (http://tinyurl.com/apbs-1-2-0). Highlights include: * Limited OpenMP support to parallelize computationally-intensive portions of APBS * Improved Opal support * Bug fixes This release also marks the introduction of our new website for APBS at http://www.poissonboltzmann.org/apbs. Please let us know if you have any questions or concerns about APBS and thank you for your continued support of APBS. Sincerely, The APBS Development Team |