Year: 2001
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1353552
Authors: D. A. Hendrix, C. Jarzynski
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2085120061