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.