Molecular trajectories and general MD files: Molecular insights on confined water in the nanochannels of self-assembled ionic liquid crystal
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This repository includes the MD simulation dataset of self-assembled ionic liquid crystal reported in the article of <em>Sci. Adv.</em> <strong>7</strong>, eabf0669 (2021) [DOI: 10.1126/sciadv.abf0669]. The chemical structure of ionic liquid crystal is described in Fig. 1A. The cation involves an ionic moiety of <em>N</em>-methyl-<em>N</em>,<em>N</em>,<em>N</em>-triethylammonium group, and the terminals of the two alkyl chains are conjugated dienes. The anion is tetrafluoroborate BF<sub>4</sub>. The molecular and atomic-group charges of cation and anion are shown in the topology files named "ilc-oplsdft.itp" and "bf4-oplsdft.itp", respectively. The TIP3P and TIP4P/2005 models are employed for water molecules. After the careful equilibration process, the production MD was performed for 50 ns under the <em>NPT</em> condition at each composition. This dataset provides the configuration, topology, and general MD input files of Gromacs for all the states and models of bicontinuous and columnar structures obtained in the article. The 3D view of bicontinuous and columnar structures can be available in Fig. 2. The attached edr and log files are energy and general outputs of the MD simulation generated in our environment, and the xtc file is a trajectory output generated with a time interval of 20 ps.
