The Amsterdam Modeling Suite
Evert Jan Baerends (Vrije Universiteit Amsterdam)
Nestor F. Aguirre (Software for Chemistry & Materials BV)
Nick D. Austin (Software for Chemistry & Materials BV)
Jochen Autschbach (State University of New York at Buffalo)
F. Matthias Bickelhaupt (Radboud Universiteit Nijmegen, University of Johannesburg, Vrije Universiteit Amsterdam)
Rosa Bulo (Software for Chemistry & Materials BV)
Chiara Cappelli (Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, IMT School for Advanced Studies Lucca)
Adri C.T. van Duin (The Pennsylvania State University)
Jos M. Thijssen (TU Delft - Applied Sciences, Kavli institute of nanoscience Delft)
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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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