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