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[gromacs/adressmacs.git] / include / pme.h
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1 /*
2 * $Id$
3 *
4 * This source code is part of
5 *
6 * G R O M A C S
7 *
8 * GROningen MAchine for Chemical Simulations
9 *
10 * VERSION 2.0
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
16 * Please refer to:
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
23 * or e-mail to:
24 * gromacs@chem.rug.nl
26 * And Hey:
27 * Good ROcking Metal Altar for Chronical Sinners
30 #ifndef _pme_h
31 #define _pme_h
33 static char *SRCID_pme_h = "$Id$";
35 #include <stdio.h>
36 #include "typedefs.h"
37 #include "complex.h"
38 #include "fftgrid.h"
40 extern real do_pme(FILE *log, bool bVerbose,
41 t_inputrec *ir,
42 rvec x[], rvec f[],
43 real charge[], rvec box,
44 t_commrec *cr,
45 t_nsborder *nsb, t_nrnb *nrnb,
46 matrix lrvir,real ewaldcoeff);
48 /* Do a PME calculation for the long range electrostatics. */
50 extern void sum_qgrid(t_commrec *cr,t_nsborder *nsb,t_fftgrid *grid,bool bForward);
52 void init_pme(FILE *log,t_commrec *cr,t_nsborder *nsb,t_inputrec *ir);
55 #endif