Crate chematic_ewald 

Smooth Particle Mesh Ewald (SPME) for long-range electrostatic interactions.

Provides efficient computation of long-range Coulomb forces in periodic and non-periodic systems. Uses FFT-based reciprocal space summation combined with real-space cutoff.

Re-exports

pub use pme::reciprocal_space_energy;

pub use real::K_COULOMB;

pub use real::direct_coulomb;

pub use real::direct_coulomb_cutoff;

pub use real::direct_coulomb_damped;

Modules

pme

Smooth Particle Mesh Ewald (SPME) reciprocal space energy calculation using FFT.

real

Real-space Coulomb energy calculations with optional cutoff.

Structs

BoxVectors

Periodic box vectors for MD simulation (3x3 matrix, rows are box vectors).

EwaldResult

Result of Ewald energy calculation.

PmeConfig

Configuration for PME/SPME calculations.

Enums

EwaldError

Error type for SPME calculations.

Functions

spme_energy

SPME Ewald energy for periodic system.