TY - JOUR
T1 - Replica-exchange simulated tempering method for simulations of frustrated systems
AU - Mitsutake, Ayori
AU - Okamoto, Yuko
N1 - Funding Information:
The authors are grateful to Dr. Y. Sugita for useful discussions. Our simulations were performed on the Hitachi and other computers at the Research Center for Computational Science, Okazaki National Research Institutes. This work is supported, in part, by a grant from the Research for the Future Program of the Japan Society for the Promotion of Science (JSPS-RFTF98P01101).
PY - 2000/12/15
Y1 - 2000/12/15
N2 - We propose a new method for the determination of the weight factor for the simulated tempering method. In this method a short replica-exchange simulation is performed and the simulated tempering weight factor is obtained by the multiple-histogram reweighting techniques. The new algorithm is particularly useful for studying frustrated systems with rough energy landscape where the determination of the simulated tempering weight factor by the usual iterative process becomes very difficult. The effectiveness of the method is illustrated by taking an example for protein folding.
AB - We propose a new method for the determination of the weight factor for the simulated tempering method. In this method a short replica-exchange simulation is performed and the simulated tempering weight factor is obtained by the multiple-histogram reweighting techniques. The new algorithm is particularly useful for studying frustrated systems with rough energy landscape where the determination of the simulated tempering weight factor by the usual iterative process becomes very difficult. The effectiveness of the method is illustrated by taking an example for protein folding.
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U2 - 10.1016/S0009-2614(00)01262-8
DO - 10.1016/S0009-2614(00)01262-8
M3 - Article
AN - SCOPUS:0000855275
SN - 0009-2614
VL - 332
SP - 131
EP - 138
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -