Conf Gen#
- autode.conformers.conf_gen.get_simanl_atoms(species: Species, dist_consts: Dict | None = None, conf_n: int = 0, save_xyz: bool = True, also_return_energy: bool = False)#
Use a bonded + repulsive force field to generate 3D structure for a species. If the initial coordinates are reasonable e.g. from a previously generated 3D structure then add random displacement vectors and minimise to generate a conformer. Otherwise add atoms to the box sequentially until all atoms have been added, which generates a qualitatively reasonable 3D geometry which should be optimised using a electronic structure method:
V(x) = Σ_bonds k(d - d0)^2 + Σ_ij c/d^n
- Parameters:
dist_consts (dict) – Key = tuple of atom indexes, Value = distance
conf_n (int) – Number of this conformer
save_xyz (bool) – Whether or not to save a .xyz file of the structure for fast reloading
also_return_energy (bool) – Whether or not to return the energy
- Returns:
Atoms
- Return type:
(list(autode.atoms.Atom))
- autode.conformers.conf_gen.get_simanl_conformer(species: Species, dist_consts: Dict | None = None, conf_n: int = 0, save_xyz: bool = True) Conformer #
Generate a conformer of a species using randomise+relax with a simple FF (see get_simanl_atoms). Example
- Parameters:
dist_consts (dict) – Key = tuple of atom indexes, Value = distance
conf_n (int) – Number of this conformer
save_xyz (bool) – Whether or not to save a .xyz file of the structure
- Returns:
Conformer
- Return type:
(autode.conformers.Conformer)