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long-range-correction.h File Reference
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/forcerec.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, t_commrec *cr, int numThreads, int thread, t_forcerec *fr, real *chargeA, real *chargeB, real *C6A, real *C6B, real *sigmaA, real *sigmaB, real *sigma3A, real *sigma3B, gmx_bool bHaveChargeOrTypePerturbed, gmx_bool calc_excl_corr, t_blocka *excl, 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,
t_commrec *  cr,
int  numThreads,
int  thread,
t_forcerec *  fr,
real chargeA,
real chargeB,
real C6A,
real C6B,
real sigmaA,
real sigmaB,
real sigma3A,
real sigma3B,
gmx_bool  bHaveChargeOrTypePerturbed,
gmx_bool  calc_excl_corr,
t_blocka *  excl,
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.