title: Finite reservoir replica exchange to enhance canonical sampling in rugged energy surfaces.
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.
authors.affiliation: School of Computational Science, Florida State University, Tallahassee, Florida 32306, USA.
authors.forename: Hongzhi
authors.initials: H
authors.lastname: Li
authors.forename: Guohui
authors.initials: G
authors.lastname: Li
authors.forename: Bernd A
authors.initials: BA
authors.lastname: Berg
authors.forename: Wei
authors.initials: W
authors.lastname: Yang