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