QUATERNION

Keyword allowing input with quaternions. After this line, their is one line per molecule that should look like : 1 1.0 0.0 .0 1.0 0.0 0.0 0.0 (unit number, coordinates of center of mass, 4 quaternions numbers) This should be associated with the MOLECULE keyword.

NMOL=

number of molecules

RIGID

molecules are treated as rigid bodies (this only holds for Monte Carlo exploration)

ALLATOMS

molecules are not treated as rigid except for the input file

RANDOM

Quaternions will be created randomly