The Journal of Chemical Physics

The Amsterdam Modeling Suite

E Evert Jan Baerends (Vrije Universiteit 2 , Amsterdam,) N Nestor F. Aguirre (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) N Nick D. Austin (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) J Jochen Autschbach (Department of Chemistry) F F. Matthias Bickelhaupt (Vrije Universiteit Amsterdam 1 , De Boelelaan 1105, 1081 HV Amsterdam,) R Rosa Bulo (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) C Chiara Cappelli (Scuola Normale Superiore 4 , Piazza dei Cavalieri, 7, 56126 Pisa PI,) A Adri C. T. van Duin (Department of Materials Science and Engineering, The Pennsylvania State University 1 , University Park, Pennsylvania 16802,) F Franco Egidi (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) C Célia Fonseca Guerra (Department of Chemistry and Pharmaceutical Sciences, AIMMS) A Arno Förster (Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit , De Boelelaan 1108, 1081 HZ Amsterdam,) M Mirko Franchini (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) T Theodorus P. M. Goumans (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) T Thomas Heine M Matti Hellström (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) C Christoph R. Jacob (Technische Universität Braunschweig, Institute of Physical and Theoretical Chemistry , Gaußstraße 17, 38106 Braunschweig,) L Lasse Jensen (Department of Chemistry, The Pennsylvania State University 11 , 104 Benkovic Building, University Park, Pennsylvania 16802,) M Mykhaylo Krykunov (Insilico Medicine AI Limited 12 , Level 6, Unit 08, Block A, IRENA HQ Building, Masdar City, P.O. Box 145748, Abu Dhabi,) E Erik van Lenthe (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) A Artur Michalak (Jagiellonian University, Faculty of Chemistry 13 , Gronostajowa 2, 30-387 Kraków,) M Mariusz M. Mitoraj (Jagiellonian University, Faculty of Chemistry 13 , Gronostajowa 2, 30-387 Kraków,) J Johannes Neugebauer (University of Münster , , ,) V Valentin Paul Nicu (ProVitam Foundation 15 , Caisului Street 16, Cluj-Napoca,) P Pier Philipsen (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) H Harry Ramanantoanina (Institute for Nuclear Waste Disposal (INE), Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany) R Robert Rüger (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) G Georg Schreckenbach (Department of Chemistry, University of Manitoba 17 , Winnipeg, Manitoba R3T 2N2,) M Mauro Stener (Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli studi di Trieste 18 , Via Giorgieri 1, 34127 Trieste,) M Marcel Swart (IQCC and Department of Chemistry) J Jos M. Thijssen (Kavli Institute of Nanoscience, Delft University of Technology 21 , 2628 CJ Delft,) T Tomáš Trnka (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) L Lucas Visscher (Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam 2 , De Boelelaan 1108, 1081 HZ Amsterdam,) A Alexei Yakovlev (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,) S Stan van Gisbergen (Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,)

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.

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Article Details

Volume / Issue Vol. 162, Issue 16
Published April 28, 2025
ISSN 0021-9606
Publisher American Institute of Physics

Journal Info

The Journal of Chemical Physics

American Institute of Physics
ISSN: 0021-9606 Physical Sciences

Authors (34)

E

Evert Jan Baerends

Vrije Universiteit 2 , Amsterdam,

N

Nestor F. Aguirre

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

N

Nick D. Austin

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

J

Jochen Autschbach

Department of Chemistry

F

F. Matthias Bickelhaupt

Vrije Universiteit Amsterdam 1 , De Boelelaan 1105, 1081 HV Amsterdam,

R

Rosa Bulo

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

C

Chiara Cappelli

Scuola Normale Superiore 4 , Piazza dei Cavalieri, 7, 56126 Pisa PI,

A

Adri C. T. van Duin

Department of Materials Science and Engineering, The Pennsylvania State University 1 , University Park, Pennsylvania 16802,

F

Franco Egidi

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

C

Célia Fonseca Guerra

Department of Chemistry and Pharmaceutical Sciences, AIMMS

A

Arno Förster

Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit , De Boelelaan 1108, 1081 HZ Amsterdam,

M

Mirko Franchini

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

T

Theodorus P. M. Goumans

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

T

Thomas Heine

M

Matti Hellström

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

C

Christoph R. Jacob

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

L

Lasse Jensen

Department of Chemistry, The Pennsylvania State University 11 , 104 Benkovic Building, University Park, Pennsylvania 16802,

M

Mykhaylo Krykunov

Insilico Medicine AI Limited 12 , Level 6, Unit 08, Block A, IRENA HQ Building, Masdar City, P.O. Box 145748, Abu Dhabi,

E

Erik van Lenthe

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

A

Artur Michalak

Jagiellonian University, Faculty of Chemistry 13 , Gronostajowa 2, 30-387 Kraków,

M

Mariusz M. Mitoraj

Jagiellonian University, Faculty of Chemistry 13 , Gronostajowa 2, 30-387 Kraków,

J

Johannes Neugebauer

University of Münster , , ,

V

Valentin Paul Nicu

ProVitam Foundation 15 , Caisului Street 16, Cluj-Napoca,

P

Pier Philipsen

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

H

Harry Ramanantoanina

Institute for Nuclear Waste Disposal (INE), Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany

R

Robert Rüger

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

G

Georg Schreckenbach

Department of Chemistry, University of Manitoba 17 , Winnipeg, Manitoba R3T 2N2,

M

Mauro Stener

Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli studi di Trieste 18 , Via Giorgieri 1, 34127 Trieste,

M

Marcel Swart

IQCC and Department of Chemistry

J

Jos M. Thijssen

Kavli Institute of Nanoscience, Delft University of Technology 21 , 2628 CJ Delft,

T

Tomáš Trnka

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

L

Lucas Visscher

Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam 2 , De Boelelaan 1108, 1081 HZ Amsterdam,

A

Alexei Yakovlev

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

S

Stan van Gisbergen

Software for Chemistry & Materials BV 2 , De Boelelaan 1109, 1081HV Amsterdam,

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