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46 int nrQMatoms; /* total nr of QM atoms */
47 rvec *xQM; /* shifted to center of box */
48 int *indexQM; /* atom i = atom indexQM[i] in mdrun */
49 int *atomicnumberQM; /* atomic numbers of QM atoms */
50 real *QMcharges; /* atomic charges of QM atoms(ONIOM) */
52 int QMcharge; /* charge of the QM system */
53 int multiplicity; /* multipicity (no of unpaired eln) */
54 int QMmethod; /* see enums.h for all methods */
55 int QMbasis; /* see enums.h for all bases */
56 int nelectrons; /* total number of elecs in QM region*/
57 gmx_bool bTS; /* Optimize a TS, only steep, no md */
58 gmx_bool bOPT; /* Optimize QM subsys, only steep, no md */
59 gmx_bool *frontatoms; /* qm atoms on the QM side of a QM-MM bond */
60 /* Gaussian specific stuff */
61 int nQMcpus; /* no. of CPUs used for the QM calc. */
62 int QMmem; /* memory for the gaussian calc. */
63 int accuracy; /* convergence criterium (E(-x)) */
64 gmx_bool cpmcscf; /* using cpmcscf(l1003)*/
68 char *orca_basename; /* basename for I/O with orca */
69 char *orca_dir; /* directory for ORCA */
72 /* Surface hopping stuff */
73 gmx_bool bSH; /* surface hopping (diabatic only) */
74 real SAon; /* at which energy gap the SA starts */
75 real SAoff; /* at which energy gap the SA stops */
76 int SAsteps; /* stepwise switchinng on the SA */
77 int SAstep; /* current state of SA */
89 int nrMMatoms; /* nr of MM atoms, updated every step*/
90 rvec *xMM; /* shifted to center of box */
91 int *indexMM; /* atom i = atom indexMM[I] in mdrun */
92 real *MMcharges; /* MM point charges in std QMMM calc.*/
94 int *MMatomtype; /* only important for semi-emp. */
96 /* gaussian specific stuff */
103 int QMMMscheme; /* ONIOM (multi-layer) or normal */
104 int nrQMlayers; /* number of QM layers (total layers +1 (MM)) */
105 t_QMrec **qm; /* atoms and run params for each QM group */
106 t_MMrec *mm; /* there can only be one MM subsystem ! */