A "fast growth" method of computing free energy differences

Let DeltaF be the free energy difference between two equilibrium states of a system. An established method of numerically computing DeltaF involves a single, long "switching simulation," during which the system is driven reversibly from one state to the other (slow growth, or adiabatic switching). Here we study a method of obtaining the same result from numerous independent, irreversible simulations of a much shorter duration (fast growth). We illustrate the fast growth method, computing the excess chemical potential of a Lennard-Jones fluid as a test case, and we examine the performance of fast growth as a practical computational tool. (C) 2001 American Institute of Physics.