General

Introduction

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.

The current version of the GUI was developed by O. Visser, and L. Groot. Other authors include M. Luppi (artwork), L. Hong (NMR spin-spin coupling in ADFspectra), M. Koenis (VCD tools in ADFspectra), K. Salimans (GUI support for QE CPMD) and the SCM developer team. Thanks to M. Mouthaan for testing and documentation.

Release 2019

In comparison to ADF-GUI 2018, the ADF-GUI 2019 release offers the following new functionality:

  • General GUI features:
    • AMS IRC support
  • ADFinput:
    • Polymer builder
    • GFN1-xTB support
    • GCMC support for all AMS engines
    • CVHD support for all AMS engines
    • Molecule Gun support for all AMS engines
    • Molecule Sink support for all AMS engines
    • Warn if changes by the user are not in the run script because controls are disabled (for example, changing a geometry optimization detail when performin a single point run). In the GUI Preferences this warning may be turned off
    • Centroids (special dummies, connected to and moving with some atoms, use to control rings etc)
  • ADFmovie:
    • Handle AMS MD results
    • Handle AMS Molecule analysis (after MD)
    • For remote AMS jobs, update the local copy automatically (frequency in ADFjobs prefs)
  • ADFview:
    • Irrep densities
  • ADFtrain:
    • New GUI module ADFtrain (to set up training set and force field with ReaxFF)