ewald.h File Reference

#include <stdio.h>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/real.h"

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Description

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.

Author

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

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

Functions
void	init_ewald_tab (struct gmx_ewald_tab_t **et, const t_inputrec *ir, FILE *fp)
	Initialize the tables used in the Ewald long-ranged part.
real	do_ewald (const t_inputrec *ir, const rvec x[], rvec f[], const real chargeA[], const real chargeB[], const matrix box, const t_commrec *cr, int natoms, matrix lrvir, real ewaldcoeff, real lambda, real *dvdlambda, gmx_ewald_tab_t *et)
	Do the long-ranged part of an Ewald calculation.
real	ewald_charge_correction (const t_commrec *cr, const t_forcerec *fr, real lambda, const matrix box, real *dvdlambda, tensor vir)
	Calculate the correction to the Ewald sum, due to a net system charge. More...

Function Documentation

real ewald_charge_correction	(	const t_commrec *	cr,
		const t_forcerec *	fr,
		real	lambda,
		const matrix	box,
		real *	dvdlambda,
		tensor	vir
	)

Calculate the correction to the Ewald sum, due to a net system charge.

Should only be called on one thread.