AMS2021 Release notes

The first 2021 release of the Amsterdam Modeling Suite, AMS2021.1, features many improvements and new functionality through the continued efforts of our collaborators and the SCM team.
A major new functionality is the automated reaction pathway search, demonstrated by tutorials on hydrohalogenation and water dissociation on ZnO(10-10).

Automated reaction pathway searching

The new potential energy surface (PES) exploration tasks in the central AMS driver enable researchers to automatically discover transition states and local minima with any of our or external engines:

  • Process search: find minima and the transition states connecting them
  • Saddle search to find nearby transition states
  • Basin hopping to find local minima
  • Refinement of previously located TSs and minima with different level of theory
  • Determine and visualize binding sites on a cluster or surface
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Further improvements in the AMS driver

  • Spherical wall potential (nanoreactors)
  • D4 dispersion corrections also available for periodic systems (BAND, DFTB)
  • force bias Monte Carlo available for all engines

ForceField engine: performance optimization

ForceField has been sped up by 2-3 orders of magnitude through a combination of improvements: MPI with force decomposition, particle mash Ewald, default non-bonded cutoff reduced to 15Å.

ParAMS: scripting toolbox for ReaxFF and DFTB parametrization

ParAMS was silently released last year. We are looking forward to your findings and suggestions when you test ParAMS to build your training data and optimize parameters.

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  • Polarizable force field: QM/FQ Quantum Mechanics/Fluctuating Charges
  • Unrelaxed dipole moment excited states
  • Transition dipole moment between excited states
  • POLTDDFT for fast excitation spectra: more fit sets for most elements
  • r2SCAN-D4 XC functional (also for BAND)
  • Eigenvalue-only self-consistent GW (evGW),
  • New TZ3P and QZ6P basis sets for Many Body Perturbation Theory
  • New Ligand-Field DFT(LFDFT) spectroscopy: ESR g-tensor doublets, XMCD
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Improved handling of fluid thermodynamics with multiple species, e.g. different protonation and dissociation states, aggregation (with solvent), conformers

(Graphical) User Interface improvements

  • Package manager to (de)install additional components (COSMO-RS database, Quantum ESPRESSO, Machine Learning Potentials, Ligand-Field DFT)
  • Option to output results into a spreadsheet
  • Graceful interactive termination, also via GUI
  • Improved UI to handle multiple molecules
  • Sinkbox and Safebox for MD with molecule gun
  • Support for PES exploration and other new features, and more…
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We are always thankful for the collaborations, which help us to continue to develop new functionality to drive your research. For this release, we would like to particularly thank these academic groups:

  • Marco Medves and Mauro Stener (University of Trieste) for the new fit sets and hybrid diagonal approximation for POLTDDFT
  • Stefan Grimme and his group (Bonn University) for making available the D4 library
  • Harry Ramanantoanina (PSI) and Claude Daul (Fribourg University) for XMCD and g-tensors with LFDFT
  • Chiara Cappelli, Franco Egidi, and Piero Lafiosca (SNS, Pisa) for adding the QM/FQ Quantum Mechanics/Fluctuating Charges
  • Arno Förster and  Lucas Visscher (VU University Amsterdam) for evGW and the associated basis set extensions
  • Leo Kommisarov and Toon Verstraelen (Ghent University) for the extensions to the ParAMS parameter fitting code
  • The Hannes Jónsson (University of Iceland) and Graeme Henkelman (UT Austin) research groups for making available the EON code, parts of which were used for the PES exploration tools

We gratefully acknowledge EU funding for the ReaxPro, AutoCheMo, and S4CE projects.

Try out AMS2024 or upgrade your license?

If you already have an annual license for our software with an automatic license – just download a new binary. If your autolicense does not work, we need to update the version number, usually done within 2 working days.
To update your cluster license, contact [email protected], mentioning your user ID.
If you have an older perpetual license or would like to try out new modules, contact us for an upgrade quote or an evaluation license for 2024.

If you do not have any existing license, request a free trial.