Gromacs
2016.1
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#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"
This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
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... | |
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.