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7 * GROningen MAchine for Chemical Simulations
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33 * Groningen Machine for Chemical Simulation
41 #include "gmx_fatal.h"
43 #include "gmx_qhop_db.h"
45 int main(int argc,char *argv[])
48 char *donors[] = { "H3O+", "ACE" };
49 char *acceptors[] = { "H2O", "GLU" };
53 if ((db = gmx_qhop_db_read("ffoplsaa")) == NULL)
54 gmx_fatal(FARGS,"Can not read qhop database information");
55 if (gmx_qhop_db_write("koe.dat",db) != 1)
56 gmx_fatal(FARGS,"Can not write qhop database information");
58 for(i=0; (i<asize(donors)); i++) {
59 for(j=0; (j<asize(acceptors)); j++) {
60 if (gmx_qhop_db_get_parameters(db,donors[i],acceptors[j],&qp) == 1) {
61 printf("Found qhop parameters for donor %s and acceptor %s\n",
62 donors[i],acceptors[j]);
65 printf("Could not find qhop parameters for donor %s and acceptor %s\n",
66 donors[i],acceptors[j]);
71 if (gmx_qhop_db_done(db) != 1)
72 gmx_fatal(FARGS,"Error destroying qhop data");