منابع مشابه
Generalized replica exchange method.
We present a powerful replica exchange method, particularly suited to first-order phase transitions associated with the backbending in the statistical temperature, by merging an optimally designed generalized ensemble sampling with replica exchanges. The key ingredients of our method are parametrized effective sampling weights, smoothly joining ordered and disordered phases with a succession of...
متن کاملReplica-exchange multicanonical algorithm and multicanonical replica-exchange method for simulating systems with rough energy landscape
We propose two efficient algorithms for configurational sampling of systems with rough energy landscape. The first one is a new method for the determination of the multicanonical weight factor. In this method a short replica-exchange simulation is performed and the multicanonical weight factor is obtained by the multiple-histogram reweighting techniques. The second one is a further extension of...
متن کاملStudies of phase change in complex systems using the generalized replica exchange method
The replica exchange method (REM) has been widely used in the computer simulation of complex systems, such as proteins, glasses, and atomic clusters, where conventional methods based on sampling the canonical ensemble struggle to attain ergodicity over a rugged energy landscape characterized by multiple minima separated by high energy barriers. While the standard temperature REM (tREM) has prov...
متن کاملOrder parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method.
The generalized Replica Exchange Method (gREM) is extended into the isobaric-isothermal ensemble, and applied to simulate a vapor-liquid phase transition in Lennard-Jones fluids. Merging an optimally designed generalized ensemble sampling with replica exchange, gREM is particularly well suited for the effective simulation of first-order phase transitions characterized by "backbending" in the st...
متن کاملReplica-Permutation Method with the Suwa-Todo Algorithm beyond the Replica-Exchange Method.
We propose a new method for molecular dynamics and Monte Carlo simulations, which is referred to as the replica-permutation method (RPM), to realize more efficient sampling than the replica-exchange method (REM). In RPM, not only exchanges between two replicas but also permutations among more than two replicas are performed. Furthermore, instead of the Metropolis algorithm, the Suwa-Todo algori...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3432176