The Amsterdam Modeling Suite

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

doi:10.1063/5.0258496

The Amsterdam Modeling Suite

Evert Jan Baerends
, Nestor F. Aguirre
, Nick D. Austin
, Jochen Autschbach
, F. Matthias Bickelhaupt
, Rosa Bulo
, Chiara Cappelli
, Adri C.T. van Duin
, Franco Egidi
, Célia Fonseca Guerra
, Arno Förster
, Mirko Franchini
, Theodorus P.M. Goumans
, Thomas Heine
, Matti Hellström
, Christoph R. Jacob
, Lasse Jensen
, Mykhaylo Krykunov
, Erik van Lenthe
, Artur Michalak

Mariusz M. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, Robert Rüger, Georg Schreckenbach, Mauro Stener, Marcel Swart, Jos M. Thijssen, Tomáš Trnka, Lucas Visscher, Alexei Yakovlev, Stan van Gisbergen

Chemistry

Vrije Universiteit Amsterdam
Software for Chemistry & Materials B.V.
Radboud University Nijmegen
University of Johannesburg
Scuola Normale Superiore di Pisa
IMT Institute for Advanced Studies Lucca
Pennsylvania State University
Technische Universität Dresden
Technical University of Braunschweig
Insilico Medicine AI Limited
Jagiellonian University in Kraków
University of Münster
Provitam Foundation
Johannes Gutenberg University Mainz
University of Manitoba
University of Trieste
ICREA
University of Girona
Delft University of Technology
Masaryk University

Research output: Contribution to journal › Article › peer-review

101 Scopus citations

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.

Original language	English
Article number	162501
Journal	Journal of Chemical Physics
Volume	162
Issue number	16
DOIs	https://doi.org/10.1063/5.0258496
State	Published - Apr 28 2025

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Baerends, E. J., Aguirre, N. F., Austin, N. D., Autschbach, J., Bickelhaupt, F. M., Bulo, R., Cappelli, C., van Duin, A. C. T., Egidi, F., Fonseca Guerra, C., Förster, A., Franchini, M., Goumans, T. P. M., Heine, T., Hellström, M., Jacob, C. R., Jensen, L., Krykunov, M., van Lenthe, E., ... van Gisbergen, S. (2025). The Amsterdam Modeling Suite. Journal of Chemical Physics, 162(16), Article 162501. https://doi.org/10.1063/5.0258496

@article{0bd93a3cac554ced8e7dd33a2395c522,

title = "The Amsterdam Modeling Suite",

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.",

author = "Baerends, \{Evert Jan\} and Aguirre, \{Nestor F.\} and Austin, \{Nick D.\} and Jochen Autschbach and Bickelhaupt, \{F. Matthias\} and Rosa Bulo and Chiara Cappelli and \{van Duin\}, \{Adri C.T.\} and Franco Egidi and \{Fonseca Guerra\}, C{\'e}lia and Arno F{\"o}rster and Mirko Franchini and Goumans, \{Theodorus P.M.\} and Thomas Heine and Matti Hellstr{\"o}m and Jacob, \{Christoph R.\} and Lasse Jensen and Mykhaylo Krykunov and \{van Lenthe\}, Erik and Artur Michalak and Mitoraj, \{Mariusz M.\} and Johannes Neugebauer and Nicu, \{Valentin Paul\} and Pier Philipsen and Harry Ramanantoanina and Robert R{\"u}ger and Georg Schreckenbach and Mauro Stener and Marcel Swart and Thijssen, \{Jos M.\} and Tom{\'a}{\v s} Trnka and Lucas Visscher and Alexei Yakovlev and \{van Gisbergen\}, Stan",

note = "Publisher Copyright: {\textcopyright} 2025 Author(s).",

year = "2025",

month = apr,

day = "28",

doi = "10.1063/5.0258496",

language = "English",

volume = "162",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

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Baerends, EJ, Aguirre, NF, Austin, ND, Autschbach, J, Bickelhaupt, FM, Bulo, R, Cappelli, C, van Duin, ACT, Egidi, F, Fonseca Guerra, C, Förster, A, Franchini, M, Goumans, TPM, Heine, T, Hellström, M, Jacob, CR, Jensen, L, Krykunov, M, van Lenthe, E, Michalak, A, Mitoraj, MM, Neugebauer, J, Nicu, VP, Philipsen, P, Ramanantoanina, H, Rüger, R, Schreckenbach, G, Stener, M, Swart, M, Thijssen, JM, Trnka, T, Visscher, L, Yakovlev, A & van Gisbergen, S 2025, 'The Amsterdam Modeling Suite', Journal of Chemical Physics, vol. 162, no. 16, 162501. https://doi.org/10.1063/5.0258496

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

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 -

The Amsterdam Modeling Suite

Abstract

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