DIPOLE

Calcualte 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

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.