long-range-correction.h File Reference

#include "gromacs/math/vectypes.h"
#include "gromacs/topology/block.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

Include dependency graph for long-range-correction.h:

Description

This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).

Author

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

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

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

Functions
void	ewald_LRcorrection (int numAtomsLocal, const t_commrec *cr, int numThreads, int thread, t_forcerec *fr, const t_inputrec *ir, const real *chargeA, const real *chargeB, const real *C6A, const real *C6B, const real *sigmaA, const real *sigmaB, const real *sigma3A, const real *sigma3B, gmx_bool bHaveChargeOrTypePerturbed, gmx_bool calc_excl_corr, const t_blocka *excl, const rvec x[], matrix box, rvec mu_tot[], int ewald_geometry, real epsilon_surface, rvec *f, tensor vir_q, tensor vir_lj, real *Vcorr_q, real *Vcorr_lj, real lambda_q, real lambda_lj, real *dvdlambda_q, real *dvdlambda_lj)
	Calculate long-range Ewald correction terms. More...

Function Documentation

void ewald_LRcorrection	(	int	numAtomsLocal,
		const t_commrec *	cr,
		int	numThreads,
		int	thread,
		t_forcerec *	fr,
		const t_inputrec *	ir,
		const real *	chargeA,
		const real *	chargeB,
		const real *	C6A,
		const real *	C6B,
		const real *	sigmaA,
		const real *	sigmaB,
		const real *	sigma3A,
		const real *	sigma3B,
		gmx_bool	bHaveChargeOrTypePerturbed,
		gmx_bool	calc_excl_corr,
		const t_blocka *	excl,
		const rvec	x[],
		matrix	box,
		rvec	mu_tot[],
		int	ewald_geometry,
		real	epsilon_surface,
		rvec *	f,
		tensor	vir_q,
		tensor	vir_lj,
		real *	Vcorr_q,
		real *	Vcorr_lj,
		real	lambda_q,
		real	lambda_lj,
		real *	dvdlambda_q,
		real *	dvdlambda_lj
	)

Calculate long-range Ewald correction terms.

For the group cutoff scheme (only), calculates the correction to the Ewald sums (electrostatic and/or LJ) due to pairs excluded from the long-ranged part.

For both cutoff schemes, but only for Coulomb interactions, calculates correction for surface dipole terms.