Data for "Evaluating the Terminal Group Switching of Responsive Monolayer Films: Examining Structural Rearrangements Via Molecular Simulations and Experimental Wetting Measurements"

This is a dataset of molecular dynamics trajectories used in the work of: 

Nicholas C. Craven, Allison Cordova-Huaman, Christopher R. Iacovella, G. Kane Jennings, and Clare McCabe, "Evaluating the Terminal Group Switching of Responsive Monolayer Films: Examining Structural Rearrangements Via Molecular Simulations and Experimental Wetting Measurements", In Review.There are two main projects, managed by the [Signac framework](https://docs.signac.io/en/latest/). Each project has related operating code that can be used to reproduce the setup, parametrization, and analysis for the publication, stored in this data record, but available without the trajectory data at "https://github.com/PTC-CMC/Switchable_Projects". The main trajectory data is located in `Switchable_Projects/COOH_OH_systems/workspace` and `Switchable_Projects/Packing_sytems/workspace`

This dataset was run on The Cummings and McCabe Vanderbilt Rahman Cluster, scheduled using SLURM with 16 CPU cores using the GROMACS 2022 version.