Data for: Coarse-Grained Simulations of Columnar Ionic Liquid Crystals: Comparison with Experiments

<p>This repository contains the python scripts required for running coarse-grained simulations of columnar ionic liquid crystals, as detailed in the corresponding manuscript. The scripts have been tested with HOOMD-blue v.2.9.7 and python v.3.9.</p> <ul> <li>The script "equilibration_run_npt.py" performs the initial equilibration in the NPT ensemble using an isotropic barostat at atmospheric pressure.</li> <li>The script "production_run_nvt.py" performs the production run in the NVT ensemble.</li> </ul> <p>Both scripts take two input parameters from the command line, that is the name of the start configuration and the temperature T. For example, use the command "python3 production_run_nvt.py ILC8_303.0K_end_production.gsd 303" to load the file "ILC8_303.0K_end_production.gsd" and perform a production run at T=303K.</p> <p>In addition, we have included the final snapshots of our simulations in the .gsd format (https://gsd.readthedocs.io/). The file name indicates the specific ILC molecule and temperature, at which it was simulated. For example, the file "ILC8_303.0K_end_production.gsd" contains the final frame of the NVT simulations of the molecule ILC-8 at temperature T=303K.</p>