Inhibiting cavitation: The role of insoluble surfactants in coating hydrophobic defects - Simulation inputs

This repository contains GROMACS input files for performing pressure ramp molecular dynamics simulations of a lipid bilayer, lipid-coated surface, and lipid-coated surfaces featuring a pit-like defect. GROMACS input files All relevant input files are located in the 'gromacs_input_files' directory: initial configurations, gromacs .mdp parameter files, force field files, and water model files.Folder names 0.5nm, 0.7nm, 1nm, and 2nm refer to the radius of the pit. Python code Python scripts for setting up and analyzing pressure ramp simulations are available in a separate Zenodo repository:https://zenodo.org/records/14678800