Equilibrium Molecular Dynamics of aqueous glycerol menisca

<p>This dataset contains the results of Molecular Dynamics simulations of quasi-2D water-glycerol liquid meniscus, confined between silica-like surfaces. The goal of the simulations is to observe and quantify liquid density layering close to solid surfaces.</p> <p>The pattern &quot;Glycerol***&quot; refers to the mass fraction of glycerol (&quot;000&quot;: pure water, &quot;100&quot;: pure glycerol). Each folder contains configuration files and compressed output molecular trajectories. Post-processing is performed on density maps binned on-the-fly&nbsp;using a customized Gromacs version (<a href="https://github.com/pjohansson/gromacs-flow-field">https://github.com/pjohansson/gromacs-flow-field</a>); frames&nbsp;are placed in a tarball (&quot;wat-gly-*p-eq.tar.gz&quot;).</p> <p>The zipped folder &#39;scripts.zip&#39; contains a self-contained library of functions to read density maps and a Jupyter notebook with an example of density reading and plotting.</p> <p>Simulations are performed with Gromacs. We refer to the code documentation for further information (<a href="https://manual.gromacs.org/">https://manual.gromacs.org/</a>).</p>