Figure 1.

Flowchart of the PiNNwall interface. The electrode structure is passed from MetalWalls to PiNN, which computes the charge response kernel χ using PiNet-χ and the base charges of the electrode atoms q₀ using PiNet-dipole. From the electrolyte configuration and the electrostatic boundary conditions, MetalWalls computes the potential on the electrode sites Δν. By combining χ and Δν, MetalWalls generates the response charges c at electrode sites, computes forces, and propagates the dynamics of the system using, for example, the Verlet algorithm.