Journal of Chemical Physics, Vol.114, No.15, 6514-6517, 2001
On the determination of orientational configurational temperature from computer simulation
A straightforward derivation for the configurational temperature associated with the orientational Omega (N) portion of the configurational phase space of the molecules in an open system is presented. Explicit relationships are given for determining the configurational temperatures in classical simulations of molecular liquids, such as water, and their forms and their evaluation discussed.