GUI – Neu in GUI 2020

Neu in GUI 2020

  • 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

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