gmx_mtop_t mtop;
bool haveTop = false;
readConfAndTopology(opt2fn("-f", NFILE, fnm), &haveTop, &mtop, &pbcType, &x, &v, box);
- t_atoms atoms = gmx_mtop_global_atoms(&mtop);
+ t_atoms atoms = gmx_mtop_global_atoms(mtop);
natoms = atoms.nr;
nres = atoms.nres; /* nr of residues in one element? */
/* make space for all the atoms */