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/*
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
#ifndef _QMMM_h
#define _QMMM_h
#include "typedefs.h"
#include "pbc.h"
#include "network.h"
#include "tgroup.h"
#ifdef __cplusplus
extern "C" {
#endif
void atomic_number(int nr, char ***atomtype, int *nucnum);
t_QMMMrec *mk_QMMMrec(void);
/* allocates memory for QMMMrec */
void init_QMMMrec(t_commrec *cr,
matrix box,
gmx_mtop_t *mtop,
t_inputrec *ir,
t_forcerec *fr);
/* init_QMMMrec initializes the QMMM record. From
* topology->atoms.atomname and topology->atoms.atomtype the atom
* names and types are read; from inputrec->QMcharge
* resp. inputrec->QMmult the nelecs and multiplicity are determined
* and md->cQMMM gives numbers of the MM and QM atoms
*/
void update_QMMMrec(t_commrec *cr,
t_forcerec *fr,
rvec x[],
t_mdatoms *md,
matrix box,
gmx_localtop_t *top);
/* update_QMMMrec fills the MM stuff in QMMMrec. The MM atoms are
* taken froom the neighbourlists of the QM atoms. In a QMMM run this
* routine should be called at every step, since it updates the MM
* elements of the t_QMMMrec struct.
*/
real calculate_QMMM(t_commrec *cr,
rvec x[], rvec f[],
t_forcerec *fr,
t_mdatoms *md);
/* QMMM computes the QM forces. This routine makes either function
* calls to gmx QM routines (derived from MOPAC7 (semi-emp.) and MPQC
* (ab initio)) or generates input files for an external QM package
* (listed in QMMMrec.QMpackage). The binary of the QM package is
* called by system().
*/
#ifdef __cplusplus
}
#endif
#endif /* _QMMM_h */
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