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arXiv · 2602.05865

AMDAT: An Open-Source Molecular Dynamics Analysis Toolkit for Supercooled Liquids, Glass-Forming Materials, and Complex Fluids

Pierre Kawak·William F. Drayer·Bao Khanh Ma·David S. Simmons
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Abstract

AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials, including supercooled liquids and complex fluids. In this paper, we describe AMDAT's design for efficient long-timescale analysis via in-memory trajectory handling and exponential time sampling, and we demonstrate representative workflows for widely used observables such as radial distribution functions, structure factors, intermediate scattering functions, and neighbor correlations.

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Pierre Kawak, William F. Drayer, Bao Khanh Ma, David S. Simmons. 2026-02-05. AMDAT: An Open-Source Molecular Dynamics Analysis Toolkit for Supercooled Liquids, Glass-Forming Materials, and Complex Fluids. https://arxiv.org/abs/2602.05865

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