Gromacs
5.1.5
|
#include "gromacs/legacyheaders/types/forcerec.h"
#include "gromacs/legacyheaders/types/mdatom.h"
#include "gromacs/math/vec.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
This file declares functions for "pair" interactions (i.e. listed non-bonded interactions, e.g. 1-4 interactions)
Functions | |
real | do_pairs (int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[], const rvec x[], rvec f[], rvec fshift[], const struct t_pbc *pbc, const struct t_graph *g, real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr, gmx_grppairener_t *grppener, int *global_atom_index) |
Calculate VdW/charge listed pair interactions (usually 1-4 interactions). More... | |
real do_pairs | ( | int | ftype, |
int | nbonds, | ||
const t_iatom | iatoms[], | ||
const t_iparams | iparams[], | ||
const rvec | x[], | ||
rvec | f[], | ||
rvec | fshift[], | ||
const struct t_pbc * | pbc, | ||
const struct t_graph * | g, | ||
real * | lambda, | ||
real * | dvdl, | ||
const t_mdatoms * | md, | ||
const t_forcerec * | fr, | ||
gmx_grppairener_t * | grppener, | ||
int * | global_atom_index | ||
) |
Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
global_atom_index is only passed for printing error messages.