Gromacs
2018.8
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#include <stdio.h>
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/utility/real.h"
This file contains function declarations necessary for computing energies and forces for the plain-Ewald long-ranged part, and the correction for overall system charge for all Ewald-family methods.
Functions | |
void | init_ewald_tab (struct gmx_ewald_tab_t **et, const t_inputrec *ir, FILE *fp) |
Initialize the tables used in the Ewald long-ranged part. | |
real | do_ewald (t_inputrec *ir, rvec x[], rvec f[], real chargeA[], real chargeB[], matrix box, t_commrec *cr, int natoms, matrix lrvir, real ewaldcoeff, real lambda, real *dvdlambda, struct gmx_ewald_tab_t *et) |
Do the long-ranged part of an Ewald calculation. | |
real | ewald_charge_correction (t_commrec *cr, t_forcerec *fr, real lambda, matrix box, real *dvdlambda, tensor vir) |
Calculate the correction to the Ewald sum, due to a net system charge. More... | |