Thread: [Apbs-users] APBS 1.2.1 released
Biomolecular electrostatics software
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From: Nathan B. <ba...@bi...> - 2009-12-03 02:26:40
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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 — Nathan Baker (http://bakergroup.wustl.edu/) Associate Professor, Dept. of Biochemistry and Molecular Biophysics Director, Computational and Molecular Biophysics Graduate Program Center for Computational Biology, Washington University in St. Louis |