Subsections


molecule.create

Image molecule Image list-add-relax-blue

Synopsis

Create a new molecule.

Defaults

molecule.create(mol_name=None, mol_type=None)

Keyword arguments

mol_name: The name of the new molecule.

mol_type: The type of molecule.

Description

This adds a new molecule data container to the relax data storage object. The same molecule name cannot be used more than once. The molecule type need not be specified. However, if given, it should be one of `protein', `DNA', `RNA', `organic molecule', or `inorganic molecule'.

Prompt examples

To create the molecules `Ap4Aase', `ATP', and `MgF4', type:

[numbers=none]
relax> molecule.create('Ap4Aase')

[numbers=none]
relax> molecule.create('ATP')

[numbers=none]
relax> molecule.create('MgF4')


The relax user manual (PDF), created 2016-10-28.