Crate ewald 

For Smooth-Particle-Mesh Ewald; a standard approximation for Coulomb forces in MD. We use this to handle periodic boundary conditions (e.g. of the solvent) properly. See the Readme for details. The API is split into two main parts: A standalone function to calculate short-range force, and a struct with forces methods for long-range reciprical forces.

Re-exports

pub use short_range::*;

Modules

short_range

This module contains code for the short-range component of the Coulomb force.

Structs

PmeRecip

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

Functions

fft3d_c2r

Complex-to-real inverse 3D FFT.

fft3d_r2c

Real-to-Complex forward 3D FFT. This approach uses less memory, and is probably faster, than using complex to complex transform (Factor of 2 for the memory).

force_correction

For flexible molecules, computes the correction term. May be useful for scaling corrections, e.g. bonded scaling and exlusions? todo: This may not be suitable for general use.

get_grid_n

A utility function to get the (nx, ny, nz) tuple of plan dimensions based on grid dimensions, and mesh spacing. A mesh spacing of 1Å is a good starting point. Pass this into the PmeRecip::new() constructor, or set these values up with some other approach.