화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.23, 10876-10879, 2004
Single-ensemble nonequilibrium path-sampling estimates of free energy differences
We introduce a straightforward, single-ensemble, path sampling approach to calculate free energy differences based on Jarzynski's relation. For a two-dimensional "toy" test system, the new (minimally optimized) method performs roughly one hundred times faster than either optimized "traditional" Jarzynski calculations or conventional thermodynamic integration. The simplicity of the underlying formalism suggests the approach will find broad applicability in molecular systems. (C) 2004 American Institute of Physics.