Semi-Fluorinated Polymer Membranes by Ring-Opening Metathesis Polymerization during Spin Coating

This repository contains, GROMACS input files (mdp files), GROMACS output files (xtc, trr) and the signac framework related to the project. This repository also contains the raw data, i.e., xvg files from gromacs and the raw data from poreblazer. Please unzip all zipped files. You may have to also unzip workspace.zip in PNBFN folder To run the 21 step equilibration protocols:Go to any folder within the workspace folder in PNBFN and run 21stepbulk.sh The bashscripts were all generated using Signac framework and were deployed using the Signac framework. Go to any folder within the workspace folder in thickfilm_signac and run 21stepfilm.sh To locate the raw data from poreblazer:In each folder within workspace, please look for folders, freevol_300_0_2.8,freevol_300_50000_2.8,freevol_300_100000_2.8 The analysis.py in PNBFN_SI is the main file that generates the bashcripts for running GROMACS simulations. The functions in analysis.py are called in results.ipynb Questions ?Please email [e-mail]