APBS 0.3.1 (2004-04)

New features

  • New APBS tutorial
  • New tools/python/vgrid/mergedx.py script to merge dx files generated from parallel APBS runs back into a single dx file.

Bug fixes

  • Fixed bug in parallel calculations where atoms or points on a border between two processors were not included. Modified setup algorithm for parallel calculations to allow partitions in order to obtain grid points and spacing from the global grid information.
  • Modified extEnergy function to work with parallel calculations, giving better accuracy.