4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
27 * Good ROcking Metal Altar for Chronical Sinners
33 static char *SRCID_ns_h = "$Id$";
40 #ident "@(#) ns.h 1.50 2/2/97"
41 #endif /* HAVE_IDENT */
51 /****************************************************
53 * U T I L I T I E S May be found in ns.c
55 ****************************************************/
56 extern void init_neighbor_list(FILE *log,t_forcerec *fr,int homenr);
58 * nn is the number of energy terms in the energy matrix
59 * (ngener*(ngener-1))/2
60 * start is the first atom on this processor
61 * homenr is the number of atoms on this processor
64 extern int calc_naaj(int icg,int cgtot);
65 /* Calculate the number of charge groups to interact with for icg */
67 /****************************************************
69 * N E I G H B O R S E A R C H I N G
71 * Calls either ns5_core (when grid selected in .mdp file)
72 * or ns_simple_core (when simple selected in .mdp file)
74 * Return total number of pairs searched
76 ****************************************************/
77 extern int search_neighbours(FILE *log,t_forcerec *fr,
79 t_topology *top,t_groups *grps,
80 t_commrec *cr,t_nsborder *nsb,t_nrnb *nrnb,
81 t_mdatoms *md,real lambda,real *dvdlambda);