Subsections


structure.com

Image structure

Synopsis

Calculate the centre of mass (CoM) for all structures.

Defaults

structure.com(model=None, atom_id=None)

Keyword arguments

model: The optional structural model number to restrict the calculation of the centre of mass to.

atom_id: The atom identification string to restrict the CoM calculation to.

Description

This user function will calculate the centre of mass (CoM) for all loaded structures, printing out the position and storing it in the current data pipe.

Prompt examples

To determine the centre of mass of all structure, simply type:

[numbers=none]
relax> structure.com()




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