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 * Great Red Oystrich Makes All Chemists Sane
33 static char *SRCID_init_sh_h = "$Id$";
40 atom_id shell; /* The shell id */
41 atom_id nucl1,nucl2,nucl3; /* The nuclei connected to the shell */
42 real k; /* force constant */
43 real k_1; /* 1 over force constant */
46 extern t_shell *init_shells(FILE *log,int start,int homenr,
47 t_idef *idef,t_mdatoms *md,int *nshell);
49 extern int relax_shells(FILE *log,t_commrec *cr,bool bVerbose,
50 int mdstep,t_parm *parm,bool bDoNS,bool bStopCM,
51 t_topology *top,real ener[],
52 rvec x[],rvec vold[],rvec v[],rvec vt[],rvec f[],
53 rvec buf[],t_mdatoms *md,t_nsborder *nsb,t_nrnb *nrnb,
54 t_graph *graph,t_groups *grps,tensor vir_part,
56 int nshell,t_shell shells[],t_forcerec *fr,
57 char *traj,real t,real lambda,rvec mu_tot,
58 int natoms,matrix box,bool *bConverged);