Further Comments

It should be noted that the number of grid points in the TABLE file should not be less than the number of grid points DL_POLY_2 is expecting. (This number is given by the parameter mxgrid in the DL/SMALL>_PARAMS.INC file - see section 8.1.1.) DL_POLY_2 will re-interpolate the tables if ngrid$\ge$mxgrid, but will abort if ngrid$<$mxgrid.

The potential and force tables are used to fill the internal arrays vvv and ggg respectively (see section 2.3.1). The contents of force arrays are derived from the potential via the formula:

$$G(r)=-r\frac{\partial}{\partial r}U(r).$$

Note this is not the same as the true force.