CALCULATION OF EXCESS FREE-ENERGY FROM THE AVERAGED EFFECTIVE ACCEPTANCE RATIO FOR THE LENNARD-JONES FLUID AND THE INVERSE 12 FLUID

The method of calculating the excess Helmholtz free energy from the av eraged effective acceptance ratio is applied to the Lennard-Jones flui d and the inverse twelve fluid. The excess entropy is calculated direc tly from the average of the effective acceptance ratio through the Met ropolis Monte Carlo simulation. This method does not need any referenc e system. This method is easy to implement. This method is an efficien t method for calculating the free energy. The results of this method w ere satisfactory compared with other methods. This method can be appli ed directly to molecular dynamics simulation. (C) 1997 Elsevier Scienc e B.V.