The Amsterdam Modeling Suite

Evert Jan Baerends¹, Nestor F Aguirre², Nick D Austin², Jochen Autschbach³, F Matthias Bickelhaupt^{1

4

5}, Rosa Bulo², Chiara Cappelli^{6

7}, Adri C T van Duin⁸, Franco Egidi², Célia Fonseca Guerra¹, Arno Förster¹, Mirko Franchini², Theodorus P M Goumans², Thomas Heine⁹, Matti Hellström², Christoph R Jacob¹⁰, Lasse Jensen¹¹, Mykhaylo Krykunov¹², Erik van Lenthe², Artur Michalak¹³, Mariusz M Mitoraj¹³, Johannes Neugebauer¹⁴, Valentin Paul Nicu¹⁵, Pier Philipsen², Harry Ramanantoanina¹⁶, Robert Rüger², Georg Schreckenbach¹⁷, Mauro Stener¹⁸, Marcel Swart^{19

20}, Jos M Thijssen²¹, Tomáš Trnka^{2

22}, Lucas Visscher¹, Alexei Yakovlev², Stan van Gisbergen²

Affiliations

¹ Vrije Universiteit Amsterdam, De Boelelaan 1105, 1081 HV Amsterdam, The Netherlands.
² Software for Chemistry & Materials BV, De Boelelaan 1109, 1081HV Amsterdam, The Netherlands.
³ Department of Chemistry, University at Buffalo State University of New York, Buffalo, New York 14260-3000, USA.
⁴ Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
⁵ Department of Chemical Sciences, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa.
⁶ Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
⁷ IMT School for Advanced Studies Lucca, Piazza San Francesco 19, I-55100 Lucca, Italy.
⁸ Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
⁹ Faculty of Chemistry and Food Chemistry, TU Dresden, Bergstraße 66c, 01069 Dresden, Germany.
¹⁰ Institute of Physical and Theoretical Chemistry, Technische Universität Braunschweig, Gaußstraße 17, 38106 Braunschweig, Germany.
¹¹ Department of Chemistry, The Pennsylvania State University, 104 Benkovic Building, University Park, Pennsylvania 16802, USA.
¹² Insilico Medicine AI Limited, Level 6, Unit 08, Block A, IRENA HQ Building, Masdar City, P.O. Box 145748, Abu Dhabi, United Arab Emirates.
¹³ Jagiellonian University, Faculty of Chemistry, Gronostajowa 2, 30-387 Kraków, Poland.
¹⁴ Universität Münster, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 36, 48149 Münster, Germany.
¹⁵ ProVitam Foundation, Caisului Street 16, Cluj-Napoca, Romania.
¹⁶ Department Chemie, Johannes Gutenberg-Universität, Fritz-Strassmann Weg 2, 55128 Mainz, Germany.
¹⁷ Department of Chemistry, University of Manitoba, Winnipeg, Manitoba R3T 2N2, Canada.
¹⁸ Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli studi di Trieste, Via Giorgieri 1, 34127 Trieste, Italy.
¹⁹ ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.
²⁰ IQCC and Department Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Spain.
²¹ Kavli Institute of Nanoscience, Delft University of Technology, 2628 CJ Delft, The Netherlands.
²² National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.

PMID: 40260801
DOI: 10.1063/5.0258496

The Amsterdam Modeling Suite

Evert Jan Baerends et al. J Chem Phys. 2025.

. 2025 Apr 28;162(16):162501.

doi: 10.1063/5.0258496.

Authors

Affiliations

¹ Vrije Universiteit Amsterdam, De Boelelaan 1105, 1081 HV Amsterdam, The Netherlands.
² Software for Chemistry & Materials BV, De Boelelaan 1109, 1081HV Amsterdam, The Netherlands.
³ Department of Chemistry, University at Buffalo State University of New York, Buffalo, New York 14260-3000, USA.
⁴ Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
⁵ Department of Chemical Sciences, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa.
⁶ Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
⁷ IMT School for Advanced Studies Lucca, Piazza San Francesco 19, I-55100 Lucca, Italy.
⁸ Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
⁹ Faculty of Chemistry and Food Chemistry, TU Dresden, Bergstraße 66c, 01069 Dresden, Germany.
¹⁰ Institute of Physical and Theoretical Chemistry, Technische Universität Braunschweig, Gaußstraße 17, 38106 Braunschweig, Germany.
¹¹ Department of Chemistry, The Pennsylvania State University, 104 Benkovic Building, University Park, Pennsylvania 16802, USA.
¹² Insilico Medicine AI Limited, Level 6, Unit 08, Block A, IRENA HQ Building, Masdar City, P.O. Box 145748, Abu Dhabi, United Arab Emirates.
¹³ Jagiellonian University, Faculty of Chemistry, Gronostajowa 2, 30-387 Kraków, Poland.
¹⁴ Universität Münster, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Corrensstraße 36, 48149 Münster, Germany.
¹⁵ ProVitam Foundation, Caisului Street 16, Cluj-Napoca, Romania.
¹⁶ Department Chemie, Johannes Gutenberg-Universität, Fritz-Strassmann Weg 2, 55128 Mainz, Germany.
¹⁷ Department of Chemistry, University of Manitoba, Winnipeg, Manitoba R3T 2N2, Canada.
¹⁸ Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli studi di Trieste, Via Giorgieri 1, 34127 Trieste, Italy.
¹⁹ ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.
²⁰ IQCC and Department Química, Universitat de Girona, Campus Montilivi, 17003 Girona, Spain.
²¹ Kavli Institute of Nanoscience, Delft University of Technology, 2628 CJ Delft, The Netherlands.
²² National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.

PMID: 40260801
DOI: 10.1063/5.0258496

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.

© 2025 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International (CC BY-NC-ND) license (https://creativecommons.org/licenses/by-nc-nd/4.0/).

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The Amsterdam Modeling Suite

Affiliations

The Amsterdam Modeling Suite

Authors

Affiliations

Abstract

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