Finite reservoir replica exchange to enhance canonical sampling in rugged energy surfaces

J Chem Phys. 2006 Oct 14;125(14):144902. doi: 10.1063/1.2354157.

Abstract

A "finite reservoir" replica exchange method is presented to further enhance sampling upon the regular replica exchange method (REM) in a rugged energy surface. The present method can facilitate important sampling more efficiently by exchanging structures with configurations randomly selected from a finite-sized reservoir; this finite reservoir is pregenerated and updated by a mechanism of replica exchange with neighboring "temperature" simulations. In practice, this proposal revises exchange schedule in REM simulations in order to make productive exchange for conformational "tunneling" more frequent.