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.
All files in this dataset are distributed under a choice of license:
either the Creative Commons Attribution-ShareAlike 4.0 International license (CC BY-SA 4.0)
or the GNU Lesser General Public License, version 3 or later (LGPL-v3+).
The SPDX License Expression for the documentation is CC-BY-SA-4.0 OR LGPL-3.0-or-later.
You should have received a copy of the CC BY-SA 4.0 and LGPL-v3+ licenses along with the data set. If not, see:
Files
README.pdf
Additional details
Related works
- Cites
- Journal article: 10.1021/acs.jcim.5c01475 (DOI)
- Preprint: arXiv:2506.20438 (arXiv)
- Is documented by
- Software documentation: https://molmod.github.io/stacie (URL)
- Requires
- Software: https://github.com/molmod/stacie (URL)