A "fast growth" method of computing free energy differences
统计力学
2009-11-07 v1 计算物理
摘要
Let Delta F be the free energy difference between two equilibrium states of a system. An established method of numerically computing Delta F 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 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.
引用
@article{arxiv.cond-mat/0101307,
title = {A "fast growth" method of computing free energy differences},
author = {D. A. Hendrix and C. Jarzynski},
journal= {arXiv preprint arXiv:cond-mat/0101307},
year = {2009}
}
备注
17 pages + 4 figures, accepted for publication in J.Chem.Phys