This document will provide background information for the Graphical User Interface, part of the AMS 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 2020

In comparison to ADF-GUI 2019.3, the 2020 release offers many bug fixes and the following new main functionality:

  • Most modules have been renamed (the SCM menu entries have not changed):
    • ADFinput, ADFview etc have been renamed to AMSinput, AMSview etc.
    • GUIpreferences has been renamed to AMSpreferences (with binary amsprefs)
    • BANDstructure has been renamed to AMSbandstructure (with binary amsbands)
    • Unit cell visualization: edges only
    • Command line shortcut: when trying to open a non-existing file, amsinput will try with .ams appended, other modules will try with .results appended. Very convenient if tab-completion does not know which file from your job to select
    • All modules that show molecules now have the Coordinates and Atom Details panel available
    • All modules that show molecules now have a Copy command in the Edit menu that will copy the selected atoms to the clipboard (in XYZ format)
    • Display of lattice vector labels (can be set to default via AMSpreferences)
  • AMSjobs:
    • Option to use text instead of icon to show the job type (text is easier to read) (enable via AMSpreferences)
  • AMSinput:
    • Tool to tune geometry details: translate selection (for fine-tuning), rotate selection (for fine-tuning), move and orient selection with respect to plane (typically to put a molecule on a surface)
    • basis panel shows basis sets used for ADF and BAND
    • Extra options for lattice vector input / display (by angles and lengths)
    • Support most AMS features, like BondBoost, MBH, Constraints and Restraints
    • Support Coordinate (X, Y, Z) Constraints
    • Support Strain Constraints
    • Support ML Potential (Machine Learning Potential)
    • Support ADF as part of AMS (other input, other result files)
    • Support the new Hybrid engine (which replaces Quild and QMMM)
    • Support the new Force Field engine (which replaces MM and UFF)
    • Atom details editing much improved and much faster (also used for force field atom types)
    • Fragment occupations on Fragments panel instead of User Input (which no longer exists)
    • Export coordinates improved, including many formats (like POSCAR) via ASE
    • When importing PDB, offer to use the lattice information from that file
    • QE: frozen coordinates
    • Import: recognize .xyz files explicitly, try to pick up lattice vectors from comment line
    • Select cappable region: extent selection such that it is connected to other atoms by single bonds (BO <= 1.25) only
    • Support (trivial) setting up GW calculation in ADF
    • Support 3D-RISM in ADF
    • Right click on an input field to get the option to reset it to its default value
    • Improved bond guessing and option to guess bonds continuously while editing
    • Option to add specific or shortest periodic bonds
    • Version 2 of the AuToGraFS framework builder
    • Builder: (experimental new feature) add with multiple cycles to minimize gaps in periodic structures
  • AMSmovie:
    • MD analysis options extended (now autocorrelation functions (ACF, including diffusion coefficient), histograms and radial distribution functions (RDF) can be calculated and visualized)
    • ChemTrayzer available for all AMS MD results (previously only standalone ReaxFF)
    • Option to show graph of relative energies
  • AMSspectra:
    • For Vibration (IR) and VCD spectra add option to use molar absorption units (via the Molar Absorption Coefficient menu in the Axes menu)
    • Support MBH with AMS
    • Visualize ADF GW results
    • Fix the table view: the column corresponding to the X axes was not updated when scale or offset were not at their default values
  • AMSview:
    • When showing atomic scalar properties, show the sum of the properties over the selected atoms (when more than 1 atom selected)
    • Option to show the value when mousing over a Colored Isosurface
    • Support 3D-RISM for ADF results