/usr/include/gromacs/legacyheaders/genborn.h is in libgromacs-dev 5.1.2-1ubuntu1.
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* This file is part of the GROMACS molecular simulation package.
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#ifndef _genborn_h
#define _genborn_h
#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
/* Still parameters - make sure to edit in genborn_sse.c too if you change these! */
#define STILL_P1 0.073*0.1 /* length */
#define STILL_P2 0.921*0.1*CAL2JOULE /* energy*length */
#define STILL_P3 6.211*0.1*CAL2JOULE /* energy*length */
#define STILL_P4 15.236*0.1*CAL2JOULE
#define STILL_P5 1.254
#define STILL_P5INV (1.0/STILL_P5)
#define STILL_PIP5 (M_PI*STILL_P5)
struct t_graph;
struct t_pbc;
/* Initialise GB stuff */
int init_gb(gmx_genborn_t **p_born,
t_forcerec *fr, const t_inputrec *ir,
const gmx_mtop_t *mtop, int gb_algorithm);
/* Born radii calculations, both with and without SSE acceleration */
int calc_gb_rad(t_commrec *cr, t_forcerec *fr, t_inputrec *ir, gmx_localtop_t *top, rvec x[], t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md, t_nrnb *nrnb);
/* Bonded GB interactions */
real gb_bonds_tab(rvec x[], rvec f[], rvec fshift[], real *charge, real *p_gbtabscale,
real *invsqrta, real *dvda, real *GBtab, t_idef *idef, real epsilon_r,
real gb_epsilon_solvent, real facel, const struct t_pbc *pbc,
const struct t_graph *graph);
/* Functions for calculating adjustments due to ie chain rule terms */
void
calc_gb_forces(t_commrec *cr, t_mdatoms *md, gmx_genborn_t *born, gmx_localtop_t *top,
rvec x[], rvec f[], t_forcerec *fr, t_idef *idef, int gb_algorithm, int sa_algorithm, t_nrnb *nrnb,
const struct t_pbc *pbc, const struct t_graph *graph, gmx_enerdata_t *enerd);
int
make_gb_nblist(t_commrec *cr, int gb_algorithm,
rvec x[], matrix box,
t_forcerec *fr, t_idef *idef, struct t_graph *graph, gmx_genborn_t *born);
void
make_local_gb(const t_commrec *cr, gmx_genborn_t *born, int gb_algorithm);
#ifdef __cplusplus
}
#endif
#endif /* _genborn_h */
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