Hello,

I am trying to perform some MD simulations for a system with slab geometry. More specifically, it's a liquid electrolyte sandwiched by two graphene electrodes. The system is periodic along the XY plane but non-periodic along the z-direction. Due to the non-periodicity along the z-direction, how should I account for electrostatic interactions? Although 3D Ewald summation is available in Forcite, it is a bad choice for slab geometry even after a large vacuum space is added, as mentioned in the literature (J. Chem. Phys. 1999, 111, 3155). 2D Ewald summation is too expensive. As I know, there are some other methods that can deal with electrostatic interactions for slab geometry, such as EW3DC (Biophys J. 2003 Jul; 85(1): 97–107) , smooth particle mesh Ewald, and maybe some others. Are those methods available in Forcite?

Best regards,

Qisheng Wu