The Amsterdam Modeling Suite is a comprehensive computational chemistry toolbox to study homogeneous and heterogeneous catalysis.

Easy to install with molecular and periodic density functional theory, fast tight-binding (DFTB) and semi-empirical (MOPAC) modules, universal force fields (UFF, GFN-FF) reactive force fields (ReaxFF), and machine learning potentials. Automatically explore reaction pathways, and calculate rates with microkinetics and kinetic Monte Carlo simulations. Use COSMO-RS and other solvation methods for more accurate results in solution. We are working (EU project ReaxPro) to further integrate the atomistic and kinetics methods to computational fluid dynamics for multiscale chemical reactor simulations.

The integrated graphical user interface and flexible scripting for high-throughput and advanced workflows help you set up and analyze your calculations. The central AMS Driver takes care of advanced tasks on the potential energy surface (optimizations, complex scans, transition state characterization) with any compute engine. So you can study and optimize catalytic reactions with different levels of speed and accuracy.

Automated TS search

Key features and benefits:

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automated reaction search ZnO

Relevant tutorials

Webinar: Automatic reaction pathways with AMS-EON

Nestor shows how you can use the reaction exploration tools to automatically extract reactions, which can be fed in the kMC code Zacros which can generate a surrogate model for reactive CFD code CatalyticFoam, for atom-to-reactor multi-scale modeling (ReaxPro).

Advanced materials for modeling catalysts