mooonpy.molspace.force_field module

class mooonpy.molspace.force_field.Coefficients(keyword, *args, **kwargs)

Bases: dict

class mooonpy.molspace.force_field.ForceField(**kwargs)

Bases: object

coeffs_factory(coeffs=None)

copy()

elements2mass(atoms, elements=None, change_types=False)

Update masses Coefficients using per-atom element labels :param Atoms: Input Atoms object to loop through :param elements: list of elements to be used (1 indexed in dict output), if None, will loop through atoms and use periodic_table.py ordering :param change_types: Bool, will update each Atom.type with the new type for each element

get_per_line_styles(coeff)

reax(elements=None, dummybond=False)

class mooonpy.molspace.force_field.Parameters(coeffs)

Bases: object

mooonpy.molspace.force_field.class2_dihedral(coeffs, angles)