The Amsterdam Modeling Suite
Evert Jan Baerends, Néstor F. Aguirre, N. Austin, Jochen Autschbach, F. Matthias Bickelhaupt, Rosa E. Bulo, Chiara Cappelli, Adri C. T. van Duin, Franco Egidi, Célia Fonseca Guerra, A. Förster, Mirko Franchini, T. P. M. Goumans, Thomas Heine, Matti Hellström, Christoph R. Jacob, Lasse Jensen, Mykhaylo Krykunov, Erik van Lenthe, Artur Michalak, Mariusz P. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, Robert Rüger, Georg Schreckenbach, Mauro Stener, Marcel Swart, J. M. Thijssen, Tomáš Trnka, Lucas Visscher, Alexei Yakovlev, Stan van Gisbergen
Abstract
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.