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41 #ifdef GMX_QMMM_GAMESS
50 #include "gromacs/utility/smalloc.h"
51 #include "gromacs/math/units.h"
52 #include "gromacs/math/vec.h"
54 #include "gromacs/fileio/confio.h"
62 #include "gromacs/utility/fatalerror.h"
65 /* QMMM sub routines */
66 /* mopac interface routines */
70 F77_FUNC(inigms, IMIGMS) (void);
73 F77_FUNC(endgms, ENDGMS) (void);
76 F77_FUNC(grads, GRADS) (int *nrqmat, real *qmcrd, int *nrmmat, real *mmchrg,
77 real *mmcrd, real *qmgrad, real *mmgrad, real *energy);
81 void init_gamess(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
83 /* it works hopelessly complicated :-)
84 * first a file is written. Then the standard gamess input/output
85 * routine is called (no system()!) to set up all fortran arrays.
86 * this routine writes a punch file, like in a normal gamess run.
87 * via this punch file the other games routines, needed for gradient
88 * and energy evaluations are called. This setup works fine for
89 * dynamics simulations. 7-6-2002 (London)
96 periodic_system[37][3] = {
97 "XX", "H ", "He", "Li", "Be", "B ", "C ", "N ",
98 "O ", "F ", "Ne", "Na", "Mg", "Al", "Si", "P ",
99 "S ", "Cl", "Ar", "K ", "Ca", "Sc", "Ti", "V ",
100 "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga",
101 "Ge", "As", "Se", "Br", "Kr"
109 out = fopen("FOR009", "w");
110 /* of these options I am not completely sure.... the overall
111 * preformance on more than 4 cpu's is rather poor at the moment.
113 fprintf(out, "memory 48000000\nPARALLEL IOMODE SCREENED\n");
114 fprintf(out, "ELEC %d\nMULT %d\nSUPER ON\nNOSYM\nGEOMETRY ANGSTROM\n",
115 qm->nelectrons, qm->multiplicity);
116 for (i = 0; i < qm->nrQMatoms; i++)
119 fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf %2s\n",
123 qm->atomicnumberQM[i]*1.0,
124 periodic_system[qm->atomicnumberQM[i]]);
126 fprintf(out, "%10.7f %10.7f %10.7f %5.3f %2s\n",
130 qm->atomicnumberQM[i]*1.0,
131 periodic_system[qm->atomicnumberQM[i]]);
136 for (j = i; j < i+2; j++)
139 fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf BQ\n",
145 fprintf(out, "%10.7f %10.7f %10.7f %5.3f BQ\n",
155 fprintf(out, "END\nBASIS %s\nRUNTYPE GRADIENT\nSCFTYPE %s\n",
156 eQMbasis_names[qm->QMbasis],
157 eQMmethod_names[qm->QMmethod]); /* see enum.h */
161 fprintf(out, "END\nBASIS %s\nRUNTYPE SADDLE\nSCFTYPE %s\n",
162 eQMbasis_names[qm->QMbasis],
163 eQMmethod_names[qm->QMmethod]); /* see enum.h */
168 F77_FUNC(inigms, IMIGMS) ();
170 else /* normal serial run */
173 out = fopen("FOR009", "w");
174 /* of these options I am not completely sure.... the overall
175 * preformance on more than 4 cpu's is rather poor at the moment.
177 fprintf(out, "ELEC %d\nMULT %d\nSUPER ON\nNOSYM\nGEOMETRY ANGSTROM\n",
178 qm->nelectrons, qm->multiplicity);
179 for (i = 0; i < qm->nrQMatoms; i++)
182 fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf %2s\n",
186 qm->atomicnumberQM[i]*1.0,
187 periodic_system[qm->atomicnumberQM[i]]);
189 fprintf(out, "%10.7f %10.7f %10.7f %5.3f %2s\n",
193 qm->atomicnumberQM[i]*1.0,
194 periodic_system[qm->atomicnumberQM[i]]);
199 for (j = i; j < i+2; j++)
202 fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf BQ\n",
208 fprintf(out, "%10.7f %10.7f %10.7f %5.3f BQ\n",
218 fprintf(out, "END\nBASIS %s\nRUNTYPE GRADIENT\nSCFTYPE %s\n",
219 eQMbasis_names[qm->QMbasis],
220 eQMmethod_names[qm->QMmethod]); /* see enum.h */
224 fprintf(out, "END\nBASIS %s\nRUNTYPE SADDLE\nSCFTYPE %s\n",
225 eQMbasis_names[qm->QMbasis],
226 eQMmethod_names[qm->QMmethod]); /* see enum.h */
228 F77_FUNC(inigms, IMIGMS) ();
232 real call_gamess(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
233 rvec f[], rvec fshift[])
235 /* do the actual QMMM calculation using GAMESS-UK. In this
236 * implementation (3-2001) a system call is made to the GAMESS-UK
237 * binary. Now we are working to get the electron integral, SCF, and
238 * gradient routines linked directly
243 QMener = 0.0, *qmgrad, *mmgrad, *mmcrd, *qmcrd, energy;
247 /* copy the QMMMrec pointer */
249 snew(qmcrd, 3*(qm->nrQMatoms));
250 snew(mmcrd, 3*(mm->nrMMatoms));
251 snew(qmgrad, 3*(qm->nrQMatoms));
252 snew(mmgrad, 3*(mm->nrMMatoms));
254 /* copy the data from qr into the arrays that are going to be used
255 * in the fortran routines of gamess
257 for (i = 0; i < qm->nrQMatoms; i++)
259 for (j = 0; j < DIM; j++)
261 qmcrd[DIM*i+j] = 1/BOHR2NM*qm->xQM[i][j];
264 for (i = 0; i < mm->nrMMatoms; i++)
266 for (j = 0; j < DIM; j++)
268 mmcrd[DIM*i+j] = 1/BOHR2NM*mm->xMM[i][j];
271 for (i = 0; i < 3*qm->nrQMatoms; i += 3)
273 fprintf(stderr, "%8.5f, %8.5f, %8.5f\n",
279 F77_FUNC(grads, GRADS) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms, mm->MMcharges,
280 mmcrd, qmgrad, mmgrad, &energy);
282 for (i = 0; i < qm->nrQMatoms; i++)
284 for (j = 0; j < DIM; j++)
286 f[i][j] = HARTREE_BOHR2MD*qmgrad[3*i+j];
287 fshift[i][j] = HARTREE_BOHR2MD*qmgrad[3*i+j];
290 for (i = 0; i < mm->nrMMatoms; i++)
292 for (j = 0; j < DIM; j++)
294 f[i][j] = HARTREE_BOHR2MD*mmgrad[3*i+j];
295 fshift[i][j] = HARTREE_BOHR2MD*mmgrad[3*i+j];
298 /* convert a.u to kJ/mol */
299 QMener = energy*HARTREE2KJ*AVOGADRO;
305 gmx_qmmm_gamess_empty;