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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, const t_forcerec &fr, const t_inputrec &ir, const real *chargeA, const real *chargeB, gmx_bool bHaveChargePerturbed, const rvec x[], const matrix box, const rvec mu_tot[], rvec *f, real *Vcorr_q, real lambda_q, real *dvdlambda_q)
 Calculate long-range Ewald correction terms. More...
 

Function Documentation

void ewald_LRcorrection ( int  numAtomsLocal,
const t_commrec *  cr,
int  numThreads,
int  thread,
const t_forcerec &  fr,
const t_inputrec &  ir,
const real chargeA,
const real chargeB,
gmx_bool  bHaveChargePerturbed,
const rvec  x[],
const matrix  box,
const rvec  mu_tot[],
rvec *  f,
real Vcorr_q,
real  lambda_q,
real dvdlambda_q 
)

Calculate long-range Ewald correction terms.

Calculate correction for electrostatic surface dipole terms.