New version of AQUA-DUCT is available (Release 0.4.14)
  • Uses newest MDAnalysis (0.16.2).
  • Steady improvement of documentation (including API).
  • Names of traced molecules are returned in the result file and tables are split appropriately.
  • Tables in the result file are split in regard to Object and Passing paths.
  • Passing through paths are being introduced, WIP.
  • Additional tables in the result file.
  • CRD is enabled as topology/trajectory format.
  • Traced residues are identified by resindices instead of resids; this allows to use weak topologies such as PDB.
  • Removed roman dependency.
  • In addition to histograms approximate (ConvexHull approximation) areas and volumes of the scope and object can be calculated.
  • Bug fixes and reliability fixes.

For more specific information on new functionalities see changelog at