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New in Amsterdam Modeling Suite AMS 2021

The first 2021 release of the Amsterdam Modeling Suite, AMS2021.1, features many improvements and new functionality. 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
AMS 2021: Automated reaction pathway searching

Further improvements in the AMS driver

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.

AMS 2021: ParAMS


AMS 2021: ADF


  • 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…