DIPOLE

This is part of the colvar module

Calculate the dipole moment for a group of atoms.

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

Examples

The following tells plumed to calculate the dipole of the group of atoms containing the atoms from 1-10 and print it every 5 steps

d: DIPOLE GROUP=1-10
PRINT FILE=output STRIDE=5 ARG=5

(see also PRINT)

Attention

If the total charge Q of the group in non zero, then a charge Q/N will be subtracted to every atom, where N is the number of atoms. This implies that the dipole (which for a charged system depends on the position) is computed on the geometric center of the group.