Simulations of the air-water interface at the presence of salt, ECC ions + OPC water model

Simulations of a water–air interface. There are ~20000 water molecules with various concentrations of NaCl or CaCl_2 in a simulation box of 12*12*22 nm^3. The 4-point OPC water and the ions with scaled charges based on the electronic continuum correction (ECC) are used. The numbering in file names corresponds to the different concentrations. GROMACS-compatible inputs are provided: simulation parameters (md.mdp), topologies (top), and index (ndx) files. Initial structure can be extracted from the tpr file using gmx editconf. The run input (tpr) is provided, as are the outputs: energy file (edr), trajectory (xtc), and final structure (gro). Surface tensions can be extracted by gmx energy.

These values are reported in DOI: [ADD].

Data for these ECC ions with SPCE water is provided at DOI: 10.5281/zenodo.3888383 and for the full charge ions by Dang et al. in SPCE water at DOI: 10.5281/zenodo.3888436 .