TY - JOUR
T1 - The Amsterdam Modeling Suite
AU - Baerends, Evert Jan
AU - Aguirre, Nestor F.
AU - Austin, Nick D.
AU - Autschbach, Jochen
AU - Bickelhaupt, F. Matthias
AU - Bulo, Rosa
AU - Cappelli, Chiara
AU - van Duin, Adri C.T.
AU - Egidi, Franco
AU - Fonseca Guerra, Célia
AU - Förster, Arno
AU - Franchini, Mirko
AU - Goumans, Theodorus P.M.
AU - Heine, Thomas
AU - Hellström, Matti
AU - Jacob, Christoph R.
AU - Jensen, Lasse
AU - Krykunov, Mykhaylo
AU - van Lenthe, Erik
AU - Michalak, Artur
AU - Mitoraj, Mariusz M.
AU - Neugebauer, Johannes
AU - Nicu, Valentin Paul
AU - Philipsen, Pier
AU - Ramanantoanina, Harry
AU - Rüger, Robert
AU - Schreckenbach, Georg
AU - Stener, Mauro
AU - Swart, Marcel
AU - Thijssen, Jos M.
AU - Trnka, Tomáš
AU - Visscher, Lucas
AU - Yakovlev, Alexei
AU - van Gisbergen, Stan
N1 - Publisher Copyright:
© 2025 Author(s).
PY - 2025/4/28
Y1 - 2025/4/28
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/105003322701
U2 - 10.1063/5.0258496
DO - 10.1063/5.0258496
M3 - Article
C2 - 40260801
AN - SCOPUS:105003322701
SN - 0021-9606
VL - 162
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 16
M1 - 162501
ER -