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 * Green Red Orange Magenta Azure Cyan Skyblue
33 static char *SRCID_steep_h = "$Id$";
40 #ident "@(#) steep.h 1.6 03 Mar 1996"
41 #endif /* HAVE_IDENT */
42 extern real f_max(FILE *log,
43 int left,int right,int nnodes,
44 int start,int end,rvec grad[]);
45 /* Globally calculate max force */
47 extern real f_norm(FILE *log,
48 int left,int right,int nnodes,
49 int start,int end,rvec grad[]);
50 /* Calculates norm of forcee */
52 extern time_t do_steep(FILE *log,int nfile,t_filenm fnm[],
53 t_parm *parm,t_topology *top,
54 t_groups *grps,t_nsborder *nsb,
55 rvec x[],rvec grad[],rvec buf[],t_mdatoms *mdatoms,
56 tensor ekin,real ener[],
58 bool bVerbose,bool bDummies,
59 bool bParallelDummies,t_commrec *cr,t_graph *graph);
60 /* Do steepest descents EM or something like that! */