Replica-Permutation Method with the Suwa–Todo Algorithm beyond the Replica-Exchange Method
نویسندگان
چکیده
منابع مشابه
Replica-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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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...
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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...
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In finite-size scaling analyses of Monte Carlo simulations of second-order phase transitions one often needs an extended temperature/energy range around the critical point. By combining the replica-exchange algorithm with cluster updates and an adaptive routine to find the range of interest, we introduce a new flexible and powerful method for systematic investigations of critical phenomena. As ...
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A unified framework integrating the generalized ensemble sampling associated with the Tsallis weight [C. Tsallis, J. Stat. Phys. 52, 479 (1988)] and the replica exchange method (REM) has been proposed to accelerate the convergence of the conventional temperature REM (t-REM). Using the effective temperature formulation of the Tsallis weight sampling, it is shown that the average acceptance proba...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2012
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct3007919