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Lysozyme-in-water 1us full-atom GROMACS simulation for MDAnalysis parallelization benchmark

<p>I&#39;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

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