Crate ewald 

For Smooth-Particle-Mesh Ewald; a standard approximation for Coulomb forces in MD. We use this to handle periodic boundary conditions properly, which we use to take the water molecules into account.

Structs

PmeRecip

Initialize this once for the application, or once per step.

Functions

ewald_comp_force

Useful for scaling corrections, e.g. 1-4 exclusions in AMBER.

force_coulomb_short_range

We use this for short-range Coulomb forces, as part of SPME. cutoff_dist is the distance, in Å, we switch between short-range, and long-range reciprical forces. 10Å is a good default. 0.35Å for α is a good default for a custoff of 10Å.