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

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.

The script "equilibration_run_npt.py" performs the initial equilibration in the NPT ensemble using an isotropic barostat at atmospheric pressure.

The script "production_run_nvt.py" performs the production run in the NVT ensemble.

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.

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.