Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 114, Issue 14, Pages 5974-5981Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1353552
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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.
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