/usr/include/gromacs/legacyheaders/qmmm.h is in libgromacs-dev 5.1.2-1ubuntu1.
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* This file is part of the GROMACS molecular simulation package.
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#ifndef _QMMM_h
#define _QMMM_h
#include "gromacs/legacyheaders/network.h"
#include "gromacs/legacyheaders/tgroup.h"
#include "gromacs/legacyheaders/typedefs.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,
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);
/* 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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