Published March 13, 2025
| Version 1.0
Software documentation
Open
Alexandria Chemistry Toolkit User & Reference Manual
Creators
-
1.
Uppsala University
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2.
Yale University
Contributors
Researcher:
Description
The Alexandria Chemistry Toolkit (ACT) allows for global optimization of force fields for molecular simulation. That means that, in principle, a whole force field can be derived at once by training parameters to reproduce results from ab initio or density functional theory as well as experimental data when available.
The software will be released in the near future on https://github.com/alexandriachemistry
Files
ACT_Manual-v1.0.pdf
Files
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Additional details
Funding
- Swedish Research Council
- Quantitative Molecular Simulation 2020-05059
- Swedish Research Council
- Machine Learning Physics-based Chemical Models 2024-04314