/usr/include/gromacs/nonbonded.h is in gromacs-dev 4.6.5-1build1.
This file is owned by root:root, with mode 0o644.
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* This file is part of the GROMACS molecular simulation package.
*
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* check out http://www.gromacs.org for more information.
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#ifndef _nonbonded_h
#define _nonbonded_h
#include "visibility.h"
#include "typedefs.h"
#include "pbc.h"
#include "network.h"
#include "tgroup.h"
#include "genborn.h"
#ifdef __cplusplus
extern "C" {
#endif
#if 0
} /* fixes auto-indentation problems */
#endif
GMX_LIBGMX_EXPORT
void
gmx_nonbonded_setup(FILE * fplog,
t_forcerec * fr,
gmx_bool bGenericKernelOnly);
GMX_LIBGMX_EXPORT
void
gmx_nonbonded_set_kernel_pointers(FILE * fplog,
t_nblist * nl);
#define GMX_NONBONDED_DO_LR (1<<0)
#define GMX_NONBONDED_DO_FORCE (1<<1)
#define GMX_NONBONDED_DO_FOREIGNLAMBDA (1<<2)
#define GMX_NONBONDED_DO_POTENTIAL (1<<3)
#define GMX_NONBONDED_DO_SR (1<<4)
GMX_LIBGMX_EXPORT
void
do_nonbonded(t_commrec *cr, t_forcerec *fr,
rvec x[], rvec f_shortrange[], rvec f_longrange[], t_mdatoms *md, t_blocka *excl,
gmx_grppairener_t *grppener, rvec box_size,
t_nrnb *nrnb, real *lambda, real dvdlambda[],
int nls, int eNL, int flags);
/* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
* global_atom_index is only passed for printing error messages.
*/
real
do_nonbonded_listed(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[],
const rvec x[], rvec f[], rvec fshift[], const t_pbc *pbc, const t_graph *g,
real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr,
gmx_grppairener_t *grppener, int *global_atom_index);
#ifdef __cplusplus
}
#endif
#endif
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