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#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
+ Include dependency graph for pairs.h:

Description

This file declares functions for "pair" interactions (i.e. listed non-bonded interactions, e.g. 1-4 interactions)

Author
Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions

void do_pairs (int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[], const rvec x[], rvec4 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_bool bCalcEnergyAndVirial, gmx_grppairener_t *grppener, int *global_atom_index)
 Calculate VdW/charge listed pair interactions (usually 1-4 interactions). More...
 

Function Documentation

void do_pairs ( int  ftype,
int  nbonds,
const t_iatom  iatoms[],
const t_iparams  iparams[],
const rvec  x[],
rvec4  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_bool  bCalcEnergyAndVirial,
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.

Calculate VdW/charge listed pair interactions (usually 1-4 interactions).