CELL

Calculate the components of the simulation cell

Description of components

By default this Action calculates the following quantities. These quanties 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	Description
ax	the ax component of the cell matrix
ay	the ay component of the cell matrix
az	the az component of the cell matrix
bx	the bx component of the cell matrix
by	the by component of the cell matrix
bz	the bz component of the cell matrix
cx	the cx component of the cell matrix
cy	the cy component of the cell matrix
cz	the cz component of the cell matrix

Options

NUMERICAL_DERIVATIVES

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

Examples

The following input tells plumed to print the squared modulo of each of the three lattice vectors

cell: CELL
aaa:    COMBINE ARG=cell.ax,cell.ay,cell.az POWERS=2,2,2 PERIODIC=NO
bbb:    COMBINE ARG=cell.bx,cell.by,cell.bz POWERS=2,2,2 PERIODIC=NO
ccc:    COMBINE ARG=cell.cx,cell.cy,cell.cz POWERS=2,2,2 PERIODIC=NO
PRINT ARG=aaa,bbb,ccc

(See also COMBINE and PRINT).