intermol.system module

class intermol.system.System(name=None)[source]

Bases: object

add_atomtype(atomtype)[source]
add_molecule(molecule)[source]

Append a molecule into the System. :param molecule: The molecule object to be appended

add_molecule_type(molecule_type)[source]

Append a molecule_type into the System. :param molecule_type: The MoleculeType object to be appended

atoms[source]
atomtypes[source]
box_vector[source]

Return the box vector.

molecule_types[source]
n_atoms[source]
nonbonded_types[source]