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46 gmx_setup_kernels(FILE *fplog
);
48 #define GMX_DONB_LR (1<<0)
49 #define GMX_DONB_FORCES (1<<1)
50 #define GMX_DONB_FOREIGNLAMBDA (1<<2)
53 do_nonbonded(t_commrec
*cr
,t_forcerec
*fr
,
54 rvec x
[],rvec f
[],t_mdatoms
*md
,
55 real egnb
[],real egcoul
[],real egb
[],rvec box_size
,
56 t_nrnb
*nrnb
,real lambda
,real
*dvdlambda
,
57 int nls
,int eNL
,int flags
);
59 /* Calculate VdW/charge pair interactions (usually 1-4 interactions).
60 * global_atom_index is only passed for printing error messages.
63 do_listed_vdw_q(int ftype
,int nbonds
,
64 const t_iatom iatoms
[],const t_iparams iparams
[],
65 const rvec x
[],rvec f
[],rvec fshift
[],
66 const t_pbc
*pbc
,const t_graph
*g
,
67 real lambda
,real
*dvdlambda
,
69 const t_forcerec
*fr
,gmx_grppairener_t
*grppener
,
70 int *global_atom_index
);