.

The first record in the FIELD file is the title. It must be followed by the units directive. Both of these are mandatory. These records may optionally be followed by the neut directive.

record 1 


header 		 a80 		 field file header

record 2

units 		 a40 		 Unit of energy used for input and output

record 3 (optional)

neut 		 a40 		 activate the neutral/chargegroups option for


the electrostatic calculations

The energy units on the units directive are described by additional keywords:

a

eV, for electron-volts

b

kcal, for k-calories mol$^{-1}$

c

kJ, for k-Joules mol$^{-1}$

d

internal, for DL_POLY_2 internal units (10 J mol$^{-1}$).

If no units keyword is entered, DL_POLY_2 units are assumed for both input and output. The units keyword may appear anywhere on the data record provided it does not exceed column 40. The units directive only affects the input and output interfaces, all internal calculations are handled using DL_POLY_2 units.