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40 static char *SRCID_ns_h = "$Id$";
46 #ident "@(#) ns.h 1.50 2/2/97"
47 #endif /* HAVE_IDENT */
57 /****************************************************
59 * U T I L I T I E S May be found in ns.c
61 ****************************************************/
62 extern void init_neighbor_list(FILE *log,t_forcerec *fr,int homenr);
64 * nn is the number of energy terms in the energy matrix
65 * (ngener*(ngener-1))/2
66 * start is the first atom on this processor
67 * homenr is the number of atoms on this processor
70 extern int calc_naaj(int icg,int cgtot);
71 /* Calculate the number of charge groups to interact with for icg */
73 /****************************************************
75 * N E I G H B O R S E A R C H I N G
77 * Calls either ns5_core (when grid selected in .mdp file)
78 * or ns_simple_core (when simple selected in .mdp file)
80 * Return total number of pairs searched
82 ****************************************************/
83 extern int search_neighbours(FILE *log,t_forcerec *fr,
85 t_topology *top,t_groups *grps,
86 t_commrec *cr,t_nsborder *nsb,t_nrnb *nrnb,
87 t_mdatoms *md,real lambda,real *dvdlambda);