Published June 26, 2025
| Version 1.0.0
Dataset
Open
Example Trajectory Data and Jupyter Notebooks Showing How to Compute Various Properties with STACIE
Authors/Creators
-
1.
Ghent University
- 2. Labo Soete, Ghent University, Technologiepark-Zwijnaarde 46, B-9052, Ghent, Belgium
- 3. Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052, Zwijnaarde, Belgium
Description
This archive contains
(i) Jupyter notebooks with examples of how to use STACIE.
(ii) The output files needed to execute the example notebooks.
Detailed descriptions and input files with which trajectories can be reproduced
are provided in STACIE's Git repository: https://github.com/molmod/stacie/.
Instructions for running the examples can be found in the README.pdf file included in this archive.
Files
README.pdf
Files
(192.5 MB)
| Name | Size | Download all |
|---|---|---|
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md5:3e5892e8e2d7180791d51b74ffeb0f64
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192.5 MB | Preview Download |
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md5:7e502e76d109ae7e60d8d2a892151b0d
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32.5 kB | Preview Download |
Additional details
Related works
- Cites
- Preprint: arXiv:2506.20438 (arXiv)
- Journal article: 10.1021/acs.jcim.5c01475 (DOI)
- Is documented by
- Software documentation: https://molmod.github.io/stacie (URL)
- Requires
- Software: https://github.com/molmod/stacie (URL)