The Amsterdam Modeling Suite

EJ Baerends and NF Aguirre and ND Austin and J Autschbach and FM Bickelhaupt and R Bulo and C Cappelli and ACT van Duin and F Egidi and CF Guerra and A Förster and M Franchini and TPM Goumans and T Heine and M Hellström and CR Jacob and L Jensen and M Krykunov and E van Lenthe and A Michalak and MM Mitoraj and J Neugebauer and VP Nicu and P Philipsen and H Ramanantoanina and R Rüger and G Schreckenbach and M Stener and M Swart and JM Thijssen and T Trnka and L Visscher and A Yakovlev and S van Gisbergen, JOURNAL OF CHEMICAL PHYSICS, 162, 162501 (2025).

DOI: 10.1063/5.0258496

In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across a wide range of chemical and physical systems. AMS integrates cutting-edge quantum chemical methods, including Density Functional Theory (DFT) and time-dependent DFT, with molecular mechanics, fluid thermodynamics, machine learning techniques, and more, to enable multi-scale modeling of complex chemical systems. Its design philosophy allows for seamless coupling between components, facilitating simulations that range from small molecules to complex biomolecular and solid-state systems, making it a versatile tool for tackling interdisciplinary challenges, both in industry and in academia. The suite also emphasizes user accessibility, with an intuitive graphical interface, extensive scripting capabilities, and compatibility with high-performance computing environments.

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