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.

Department Chemie Johannes Gutenberg Universität Fritz Strassmann Weg 2 55128 Mainz Germany

Department of Chemical Sciences University of Johannesburg Auckland Park Johannesburg 2006 South Africa

Department of Chemistry The Pennsylvania State University 104 Benkovic Building University Park Pennsylvania 16802 USA

Department of Chemistry University at Buffalo State University of New York Buffalo New York 14260 3000 USA

Department of Chemistry University of Manitoba Winnipeg Manitoba R3T 2N2 Canada

Department of Mechanical Engineering The Pennsylvania State University University Park Pennsylvania 16802 USA

Dipartimento di Scienze Chimiche e Farmaceutiche Università degli studi di Trieste Via Giorgieri 1 34127 Trieste Italy

Faculty of Chemistry and Food Chemistry TU Dresden Bergstraße 66c 01069 Dresden Germany

ICREA Pg Lluís Companys 23 08010 Barcelona Spain

IMT School for Advanced Studies Lucca Piazza San Francesco 19 1 55100 Lucca Italy

Insilico Medicine AI Limited Level 6 Unit 08 Block A IRENA HQ Building Masdar City P O Box 145748 Abu Dhabi United Arab Emirates

Institute for Molecules and Materials Radboud University Nijmegen Heyendaalseweg 135 6525 AJ Nijmegen The Netherlands

Institute of Physical and Theoretical Chemistry Technische Universität Braunschweig Gaußstraße 17 38106 Braunschweig Germany

IQCC and Department Química Universitat de Girona Campus Montilivi 17003 Girona Spain

Jagiellonian University Faculty of Chemistry Gronostajowa 2 30 387 Kraków Poland

Kavli Institute of Nanoscience Delft University of Technology 2628 CJ Delft The Netherlands

National Centre for Biomolecular Research Faculty of Science Masaryk University Kamenice 5 625 00 Brno Czech Republic

ProVitam Foundation Caisului Street 16 Cluj Napoca Romania

Scuola Normale Superiore Piazza dei Cavalieri 7 56126 Pisa Italy

Software for Chemistry and Materials BV De Boelelaan 1109 1081HV Amsterdam The Netherlands

Universität Münster Organisch Chemisches Institut and Center for Multiscale Theory and Computation Corrensstraße 36 48149 Münster Germany

Vrije Universiteit Amsterdam De Boelelaan 1105 1081 HV Amsterdam The Netherlands

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