zenodoopen
Lysozyme-in-water 1us full-atom GROMACS simulation for MDAnalysis parallelization benchmark
<p>I'm using trajectory and topology for an 1us run generated according to <a href="http://www.mdtutorials.com/gmx/lysozyme/index.html">lysozyme in water</a> tutorial and used later in <a href="https://www.nature.com/articles/s41598-023-32459-x">this</a> publication (charged HIS trajectory).</p> <p>A full-atom <code>xtc</code> trajectory containing 25690 atoms in total (see topology for more detail).</p> <p>Associated benchmark and its description can be found <a href="https://gist.github.com/marinegor/17558d1685cd2f24a6de65aa99cf5c9e">here</a>.</p>
ShareScore
36/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 8
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0