A “fast growth” method of computing free energy differences

TitleA “fast growth” method of computing free energy differences
Publication TypeJournal Article
Year of Publication2001
AuthorsHendrix, D., and C. Jarzynski
JournalThe Journal of Chemical Physics
Volume114
Issue14
Pagination5974
Date Published04/2001
ISSN00219606
Abstract

Let ΔF be the free energy difference between two equilibrium states of a system. An established method of numerically computing ΔF 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.

DOI10.1063/1.1353552
Short TitleJ. Chem. Phys.