AMDAT: An Open-Source Molecular Dynamics Analysis Toolkit for Supercooled Liquids, Glass-Forming Materials, and Complex Fluids
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2026
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| _version_ | 1866918324529528832 |
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| author | Kawak, Pierre Drayer, William F. Simmons, David S. |
| author_facet | Kawak, Pierre Drayer, William F. Simmons, David S. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_05865 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | AMDAT: An Open-Source Molecular Dynamics Analysis Toolkit for Supercooled Liquids, Glass-Forming Materials, and Complex Fluids Kawak, Pierre Drayer, William F. Simmons, David S. Materials Science Soft Condensed Matter Statistical Mechanics 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. |
| title | AMDAT: An Open-Source Molecular Dynamics Analysis Toolkit for Supercooled Liquids, Glass-Forming Materials, and Complex Fluids |
| topic | Materials Science Soft Condensed Matter Statistical Mechanics |
| url | https://arxiv.org/abs/2602.05865 |