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48 #include "gromacs/legacyheaders/typedefs.h"
49 #include "gromacs/legacyheaders/macros.h"
50 #include "gromacs/utility/smalloc.h"
51 #include "gromacs/math/units.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/legacyheaders/force.h"
54 #include "gromacs/fileio/confio.h"
55 #include "gromacs/legacyheaders/names.h"
56 #include "gromacs/legacyheaders/network.h"
57 #include "gromacs/legacyheaders/ns.h"
58 #include "gromacs/legacyheaders/nrnb.h"
59 #include "gromacs/legacyheaders/bondf.h"
60 #include "gromacs/legacyheaders/txtdump.h"
61 #include "gromacs/legacyheaders/qmmm.h"
62 #include "gromacs/utility/fatalerror.h"
65 /* mopac interface routines */
67 F77_FUNC(domldt, DOMLDT) (int *nrqmat, int labels[], char keywords[]);
70 F77_FUNC(domop, DOMOP) (int *nrqmat, double qmcrd[], int *nrmmat,
71 double mmchrg[], double mmcrd[], double qmgrad[],
72 double mmgrad[], double *energy, double qmcharges[]);
76 void init_mopac(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
78 /* initializes the mopac routines ans sets up the semiempirical
79 * computation by calling moldat(). The inline mopac routines can
80 * only perform gradient operations. If one would like to optimize a
81 * structure or find a transition state at PM3 level, gaussian is
89 if (!qm->bSH) /* if rerun then grad should not be done! */
91 sprintf(keywords, "PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n",
93 eQMmethod_names[qm->QMmethod]);
97 sprintf(keywords, "PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
99 eQMmethod_names[qm->QMmethod],
100 qm->CASorbitals, qm->CASelectrons/2);
102 F77_FUNC(domldt, DOMLDT) (&qm->nrQMatoms, qm->atomicnumberQM, keywords);
103 fprintf(stderr, "keywords are: %s\n", keywords);
108 real call_mopac(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
109 rvec f[], rvec fshift[])
111 /* do the actual QMMM calculation using directly linked mopac subroutines
113 double /* always double as the MOPAC routines are always compiled in
114 double precission! */
115 *qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
116 *qmgrad, *mmgrad = NULL, energy;
121 snew(qmcrd, 3*(qm->nrQMatoms));
122 snew(qmgrad, 3*(qm->nrQMatoms));
123 /* copy the data from qr into the arrays that are going to be used
124 * in the fortran routines of MOPAC
126 for (i = 0; i < qm->nrQMatoms; i++)
128 for (j = 0; j < DIM; j++)
130 qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
135 /* later we will add the point charges here. There are some
136 * conceptual problems with semi-empirical QM in combination with
137 * point charges that we need to solve first....
139 gmx_fatal(FARGS, "At present only ONIOM is allowed in combination"
140 " with MOPAC QM subroutines\n");
144 /* now compute the energy and the gradients.
147 snew(qmchrg, qm->nrQMatoms);
148 F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
149 mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
150 /* add the gradients to the f[] array, and also to the fshift[].
151 * the mopac gradients are in kCal/angstrom.
153 for (i = 0; i < qm->nrQMatoms; i++)
155 for (j = 0; j < DIM; j++)
157 f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
158 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
161 QMener = (real)CAL2JOULE*energy;
162 /* do we do something with the mulliken charges?? */
171 real call_mopac_SH(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
172 rvec f[], rvec fshift[])
174 /* do the actual SH QMMM calculation using directly linked mopac
177 double /* always double as the MOPAC routines are always compiled in
178 double precission! */
179 *qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
180 *qmgrad, *mmgrad = NULL, energy;
186 snew(qmcrd, 3*(qm->nrQMatoms));
187 snew(qmgrad, 3*(qm->nrQMatoms));
188 /* copy the data from qr into the arrays that are going to be used
189 * in the fortran routines of MOPAC
191 for (i = 0; i < qm->nrQMatoms; i++)
193 for (j = 0; j < DIM; j++)
195 qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
200 /* later we will add the point charges here. There are some
201 * conceptual problems with semi-empirical QM in combination with
202 * point charges that we need to solve first....
204 gmx_fatal(FARGS, "At present only ONIOM is allowed in combination with MOPAC\n");
208 /* now compute the energy and the gradients.
210 snew(qmchrg, qm->nrQMatoms);
212 F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
213 mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
214 /* add the gradients to the f[] array, and also to the fshift[].
215 * the mopac gradients are in kCal/angstrom.
217 for (i = 0; i < qm->nrQMatoms; i++)
219 for (j = 0; j < DIM; j++)
221 f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
222 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
225 QMener = (real)CAL2JOULE*energy;
230 } /* call_mopac_SH */
234 gmx_qmmm_mopac_empty;