This document will provide background information for the Graphical User Interface (GUI, ADF-GUI, BAND-GUI and so on), part of the ADF package.

The purpose of this document is to give more detailed background information on how the GUI operates. It will not explain how to use it in detail. For that reason, we strongly suggest that before reading this document, you first check the GUI tutorials.

Release 2019

In comparison to ADF-GUI 2019.1, the ADF-GUI 2019.3 release offers many bug fixes and the following new main functionality:

  • General GUI features:
    • Support for cloud licenses
    • MacOS only: packaging changed, all GUI modules are now proper MacOS applications in itself, much better behavior in the Dock
  • ADFjobs:
    • Support for AWS cloud computing
  • ADFmovie:
    • NEB visualization (including 2D image/iteration/energy plot)
    • Temperature profile visualization (from AMS MD trajectories, NEMD)
    • Radial Distribution Functions (RDF) for AMS MD trajectories
    • Histograms (1D and 2D) for AMS MD trajectories
    • Delete graph using backspace or delete key
    • Much faster for big (trajectory) files
    • More export formats for AMS MD trajectories (xyz, xmol, dcd)
  • Microkinetics:
    • GUI for MKMcxx (made by Micha Davids)
  • ADFinput:
    • tool to generate slab: interface improved
    • reorganize menus to separate AMS options from other options
    • atom constraints for AMS MD and AMS GCMC
    • unrestricted fragments by ADF
    • vibrational analysis
    • heat exchange (NEMD)
    • external AMS engine support
    • basic VASP support (made by Dennis Coppens)
    • main page editing (experimental feature)
  • ADFlevels:
    • unrestricted fragments by ADF
  • ADFview:
    • unrestricted fragments by ADF