Ewald-family treatments of long-ranged forces

Collaboration diagram for Ewald-family treatments of long-ranged forces:

Description

Computes energies and forces for long-ranged interactions using the Ewald decomposition. Includes plain Ewald, PME, P3M for Coulomb, PME for Lennard-Jones, load-balancing for PME, and supporting code.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Erik Lindahl erik@.nosp@m.kth..nosp@m.se

Roland Schulz rolan.nosp@m.d@rs.nosp@m.chulz.nosp@m..eu

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Christan Wennberg cwenn.nosp@m.berg.nosp@m.@kth..nosp@m.se

Files
file	ewald-utils.h
	Declares utility functions related to Ewald.
file	ewald.h
	This file contains function declarations necessary for computing energies and forces for the plain-Ewald long-ranged part, and the correction for overall system charge for all Ewald-family methods.
file	long-range-correction.h
	This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
file	pme-gpu-program.h
	Declares PmeGpuProgram, which wrap arounds PmeGpuProgramImpl to store permanent PME GPU context-derived data, such as (compiled) kernel handles.
file	pme-gpu-types-host.h
	Defines the host-side PME GPU data structures.
file	pme-load-balancing.h
	This file contains function declarations necessary for managing automatic load balance of PME calculations (Coulomb and LJ).
file	pme.h
	This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).