Dataset For Molecular Dynamics Simulations of Thin Film Rupture

Data files for production runs for the key results reported in "Life and Death of a Thin Liquid Film", (2024) by Muhammad Rizwanur Rahman, Li Shen, James P. Ewen, D. M. Heyes, Daniele Dini, and E. R. Smith. The directory named "spontaneous-rupture-equilibrated-state-for-production-runs" contains data files of different initial film thicknesses, and the directory named "synthetic-rupture-equilibrated-state-for-production-runs" contains data files for films with similar initial thickness, but with different patterns of synthetic damages caused to the film. These files should be used as the restart file for production phase under NVE ensemble. 

Codes to run these files, and process the data are described in github: https://github.com/MuhammadRRahman/Thin-Film-Rupture-NEMD.git.