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long_range_correction.h File Reference
#include "gromacs/math/vectypes.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

Classes

class  gmx::ArrayRef< typename >
 STL-like interface to a C array of T (or part of a std container of T). More...
 

Functions

void ewald_LRcorrection (int numAtomsLocal, const t_commrec *commrec, int numThreads, int thread, real epsilonR, gmx::ArrayRef< const double > qsum, EwaldGeometry ewaldGeometry, real epsilonSurface, bool havePbcXY2Walls, real wallEwaldZfac, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, bool bHaveChargePerturbed, gmx::ArrayRef< const gmx::RVec > coords, const matrix box, gmx::ArrayRef< const gmx::RVec > mu_tot, gmx::ArrayRef< gmx::RVec > forces, 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 *  commrec,
int  numThreads,
int  thread,
real  epsilonR,
gmx::ArrayRef< const double >  qsum,
EwaldGeometry  ewaldGeometry,
real  epsilonSurface,
bool  havePbcXY2Walls,
real  wallEwaldZfac,
gmx::ArrayRef< const real chargeA,
gmx::ArrayRef< const real chargeB,
bool  bHaveChargePerturbed,
gmx::ArrayRef< const gmx::RVec coords,
const matrix  box,
gmx::ArrayRef< const gmx::RVec mu_tot,
gmx::ArrayRef< gmx::RVec forces,
real Vcorr_q,
real  lambda_q,
real dvdlambda_q 
)

Calculate long-range Ewald correction terms.

Calculate correction for electrostatic surface dipole terms.