Metropolis importance sampling for rugged dynamical variables

被引:17
作者
Berg, BA [1 ]
机构
[1] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA
[2] Florida State Univ, Sch Computat Sci & Informat Technol, Tallahassee, FL 32306 USA
关键词
D O I
10.1103/PhysRevLett.90.180601
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A funnel transformation is introduced, which acts recursively from higher towards lower temperatures. It biases the a priori probabilities of a canonical or generalized ensemble Metropolis simulation, so that they zoom in on the global energy minimum, if a funnel exists indeed. A first, crude approximation to the full transformation, called rugged Metropolis one (RM(1)), is tested for Met-Enkephalin. At 300 K the computational gain is a factor of 2 and, due to its simplicity, RM(1) is well suited to replace the conventional Metropolis updating for these kinds of systems.
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页数:4
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