This is part of the colvar module

Calculate the dipole moment for a group of atoms.

Examples

Glossary of keywords and components

Description of components

By default the value of the calculated quantity can be referenced elsewhere in the input file by using the label of the action. Alternatively this Action can be used to calculate the following quantities by employing the keywords listed below. These quantities can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the quantity required from the list below.

Quantity	Keyword	Description
x	COMPONENTS	the x-component of the dipole
y	COMPONENTS	the y-component of the dipole
z	COMPONENTS	the z-component of the dipole

The atoms involved can be specified using

GROUP

the group of atoms we are calculating the dipole moment for. For more information on how to specify lists of atoms see Groups and Virtual Atoms

Options

NUMERICAL_DERIVATIVES

( default=off ) calculate the derivatives for these quantities numerically

NOPBC

( default=off ) ignore the periodic boundary conditions when calculating distances

COMPONENTS

( default=off ) calculate the x, y and z components of the dipole separately and store them as label.x, label.y and label.z