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, reactive force fields (ReaxFF), and machine learning potentials. Use COSMO-RS and other solvation methods for more accurate results in solution.

The integrated graphical user interface as well as through 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.

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Advanced materials for modeling catalysts