Initial molecular dynamics configurations and input files for aqueous wetting simulations

This repository contains the initial molecular dynamics configurations and input files used in the simulations reported in“Wetting as an emergent property of water: reformulating Young’s equation on molecular grounds”. The dataset is intended to enable full reproducibility and reuse of the simulation setups employed to characterize aqueous wetting, adhesion, cavitation, and nanoconfinement across chemically diverse interfaces. For each system, the repository provides: A brief system-specific description (README). Coordinate files (.gro) defining the initial configurations. Topology files (.top) including all force-field parameters required to initiate the simulations. A shell script (.sh) with the standard execution workflow used to launch the molecular dynamics runs. The systems include water in contact with model and experimental-inspired surfaces spanning a wide range of hydrophilicities, such as dispersive graphene with tunable Lennard–Jones interactions, polar and nonpolar self-assembled monolayers, and hydroxylated silica surfaces, as well as nanoconfined geometries based on parallel plates. All simulations are based on classical molecular dynamics at ambient conditions, using established water models and solid–water interaction potentials. The molecular wetting coefficient ωₘ analyzed in the associated paper is obtained from the microscopic structural indicator $V_{4S}$ evaluated on inherent structures of interfacial water. This repository provides initial conditions and input files only. Trajectories and analysis scripts are not included and are described in detail in the main article and Supplementary Material. Interested readers may request them directly from the corresponding author. The dataset is designed to serve as a reference starting point for reproducing the reported results and for extending the molecular framework to other aqueous interfaces and confinement scenarios.