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