This is the GitHub Project Repository for the publication: N. C. Craven, A. V. Cordova-Huaman, C. R. Iacovella, G. K. Jennings, C. McCabe; "Evaluating the Terminal Group Switching of Responsive Monolayer Films: Structural Rearrangement Via Molecular Simulations and Experimental Wetting Measurements", submitted to Journal of Materials Chemistry A.
It will be required to setup a virtual Conda environment for these projects.
conda install -f environment.yml
Please install switchable_interfaces and surface_coatings from https://github.com/CalCraven/switchable_interfaces/ and https://github.com/CalCraven/surface_coatings respectively, following instructions from Section S6 in the SI of the corresponding publication for this work.
$ cd Switchable_Projects/COOH_OH_systems # skip if you're already here
$ conda activate switchable39
$ python init_project.py
$ python project.py status
$ python project.py run -o build_surface
$ python project.py -o copy_run_files_rahman
$ python project.py submit -o run_simulations # run on a cluster, modify `templates` directory to correspond
$ python project.py run -o generate_data
$ python analysis_project.py run -o calculate_surface_averages