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50 #include "gromacs/utility/smalloc.h"
51 #include "gromacs/math/units.h"
52 #include "gromacs/math/vec.h"
55 #include "gromacs/fileio/confio.h"
63 #include "gromacs/utility/fatalerror.h"
66 /* mopac interface routines */
68 F77_FUNC(domldt, DOMLDT) (int *nrqmat, int labels[], char keywords[]);
71 F77_FUNC(domop, DOMOP) (int *nrqmat, double qmcrd[], int *nrmmat,
72 double mmchrg[], double mmcrd[], double qmgrad[],
73 double mmgrad[], double *energy, double qmcharges[]);
77 void init_mopac(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
79 /* initializes the mopac routines ans sets up the semiempirical
80 * computation by calling moldat(). The inline mopac routines can
81 * only perform gradient operations. If one would like to optimize a
82 * structure or find a transition state at PM3 level, gaussian is
90 if (!qm->bSH) /* if rerun then grad should not be done! */
92 sprintf(keywords, "PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n",
94 eQMmethod_names[qm->QMmethod]);
98 sprintf(keywords, "PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
100 eQMmethod_names[qm->QMmethod],
101 qm->CASorbitals, qm->CASelectrons/2);
103 F77_FUNC(domldt, DOMLDT) (&qm->nrQMatoms, qm->atomicnumberQM, keywords);
104 fprintf(stderr, "keywords are: %s\n", keywords);
109 real call_mopac(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
110 rvec f[], rvec fshift[])
112 /* do the actual QMMM calculation using directly linked mopac subroutines
114 double /* always double as the MOPAC routines are always compiled in
115 double precission! */
116 *qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
117 *qmgrad, *mmgrad = NULL, energy;
122 snew(qmcrd, 3*(qm->nrQMatoms));
123 snew(qmgrad, 3*(qm->nrQMatoms));
124 /* copy the data from qr into the arrays that are going to be used
125 * in the fortran routines of MOPAC
127 for (i = 0; i < qm->nrQMatoms; i++)
129 for (j = 0; j < DIM; j++)
131 qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
136 /* later we will add the point charges here. There are some
137 * conceptual problems with semi-empirical QM in combination with
138 * point charges that we need to solve first....
140 gmx_fatal(FARGS, "At present only ONIOM is allowed in combination"
141 " with MOPAC QM subroutines\n");
145 /* now compute the energy and the gradients.
148 snew(qmchrg, qm->nrQMatoms);
149 F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
150 mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
151 /* add the gradients to the f[] array, and also to the fshift[].
152 * the mopac gradients are in kCal/angstrom.
154 for (i = 0; i < qm->nrQMatoms; i++)
156 for (j = 0; j < DIM; j++)
158 f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
159 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
162 QMener = (real)CAL2JOULE*energy;
163 /* do we do something with the mulliken charges?? */
172 real call_mopac_SH(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
173 rvec f[], rvec fshift[])
175 /* do the actual SH QMMM calculation using directly linked mopac
178 double /* always double as the MOPAC routines are always compiled in
179 double precission! */
180 *qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
181 *qmgrad, *mmgrad = NULL, energy;
187 snew(qmcrd, 3*(qm->nrQMatoms));
188 snew(qmgrad, 3*(qm->nrQMatoms));
189 /* copy the data from qr into the arrays that are going to be used
190 * in the fortran routines of MOPAC
192 for (i = 0; i < qm->nrQMatoms; i++)
194 for (j = 0; j < DIM; j++)
196 qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
201 /* later we will add the point charges here. There are some
202 * conceptual problems with semi-empirical QM in combination with
203 * point charges that we need to solve first....
205 gmx_fatal(FARGS, "At present only ONIOM is allowed in combination with MOPAC\n");
209 /* now compute the energy and the gradients.
211 snew(qmchrg, qm->nrQMatoms);
213 F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
214 mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
215 /* add the gradients to the f[] array, and also to the fshift[].
216 * the mopac gradients are in kCal/angstrom.
218 for (i = 0; i < qm->nrQMatoms; i++)
220 for (j = 0; j < DIM; j++)
222 f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
223 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
226 QMener = (real)CAL2JOULE*energy;
231 } /* call_mopac_SH */
235 gmx_qmmm_mopac_empty;