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50 void atomic_number(int nr, char ***atomtype, int *nucnum);
52 t_QMMMrec *mk_QMMMrec(void);
53 /* allocates memory for QMMMrec */
55 void init_QMMMrec(t_commrec *cr,
60 /* init_QMMMrec initializes the QMMM record. From
61 * topology->atoms.atomname and topology->atoms.atomtype the atom
62 * names and types are read; from inputrec->QMcharge
63 * resp. inputrec->QMmult the nelecs and multiplicity are determined
64 * and md->cQMMM gives numbers of the MM and QM atoms
67 void update_QMMMrec(t_commrec *cr,
74 /* update_QMMMrec fills the MM stuff in QMMMrec. The MM atoms are
75 * taken froom the neighbourlists of the QM atoms. In a QMMM run this
76 * routine should be called at every step, since it updates the MM
77 * elements of the t_QMMMrec struct.
80 real calculate_QMMM(t_commrec *cr,
84 /* QMMM computes the QM forces. This routine makes either function
85 * calls to gmx QM routines (derived from MOPAC7 (semi-emp.) and MPQC
86 * (ab initio)) or generates input files for an external QM package
87 * (listed in QMMMrec.QMpackage). The binary of the QM package is