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37 #ifndef GMX_MDLIB_QMMM_H
38 #define GMX_MDLIB_QMMM_H
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/mdlib/tgroup.h"
45 #define GMX_QMMM (GMX_QMMM_MOPAC || GMX_QMMM_GAMESS || GMX_QMMM_GAUSSIAN || GMX_QMMM_ORCA)
47 struct gmx_localtop_t;
56 int nrQMatoms; /* total nr of QM atoms */
57 rvec *xQM; /* shifted to center of box */
58 int *indexQM; /* atom i = atom indexQM[i] in mdrun */
59 int *atomicnumberQM; /* atomic numbers of QM atoms */
60 real *QMcharges; /* atomic charges of QM atoms(ONIOM) */
62 int QMcharge; /* charge of the QM system */
63 int multiplicity; /* multipicity (no of unpaired eln) */
64 int QMmethod; /* see enums.h for all methods */
65 int QMbasis; /* see enums.h for all bases */
66 int nelectrons; /* total number of elecs in QM region*/
67 /* Gaussian specific stuff */
68 int nQMcpus; /* no. of CPUs used for the QM calc. */
69 int QMmem; /* memory for the gaussian calc. */
70 int accuracy; /* convergence criterium (E(-x)) */
71 gmx_bool cpmcscf; /* using cpmcscf(l1003)*/
75 char *orca_basename; /* basename for I/O with orca */
76 char *orca_dir; /* directory for ORCA */
77 /* Surface hopping stuff */
78 gmx_bool bSH; /* surface hopping (diabatic only) */
79 real SAon; /* at which energy gap the SA starts */
80 real SAoff; /* at which energy gap the SA stops */
81 int SAsteps; /* stepwise switchinng on the SA */
82 int SAstep; /* current state of SA */
94 int nrMMatoms; /* nr of MM atoms, updated every step*/
95 rvec *xMM; /* shifted to center of box */
96 int *indexMM; /* atom i = atom indexMM[I] in mdrun */
97 real *MMcharges; /* MM point charges in std QMMM calc.*/
99 int *MMatomtype; /* only important for semi-emp. */
104 typedef struct t_QMMMrec {
105 int QMMMscheme; /* ONIOM (multi-layer) or normal */
106 int nrQMlayers; /* number of QM layers (total layers +1 (MM)) */
107 t_QMrec **qm; /* atoms and run params for each QM group */
108 t_MMrec *mm; /* there can only be one MM subsystem ! */
111 void atomic_number(int nr, char ***atomtype, int *nucnum);
113 t_QMMMrec *mk_QMMMrec(void);
114 /* allocates memory for QMMMrec */
119 void init_QMMMrec(const t_commrec *cr,
122 const t_forcerec *fr);
124 /* init_QMMMrec initializes the QMMM record. From
125 * topology->atoms.atomname and topology->atoms.atomtype the atom
126 * names and types are read; from inputrec->QMcharge
127 * resp. inputrec->QMmult the nelecs and multiplicity are determined
128 * and md->cQMMM gives numbers of the MM and QM atoms
133 void update_QMMMrec(const t_commrec *cr,
134 const t_forcerec *fr,
139 /* update_QMMMrec fills the MM stuff in QMMMrec. The MM atoms are
140 * taken froom the neighbourlists of the QM atoms. In a QMMM run this
141 * routine should be called at every step, since it updates the MM
142 * elements of the t_QMMMrec struct.
144 real calculate_QMMM(const t_commrec *cr,
146 const t_forcerec *fr);
148 /* QMMM computes the QM forces. This routine makes either function
149 * calls to gmx QM routines (derived from MOPAC7 (semi-emp.) and MPQC
150 * (ab initio)) or generates input files for an external QM package
151 * (listed in QMMMrec.QMpackage). The binary of the QM package is
152 * called by system().