2024-03-29T13:52:49Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00010779
2023-01-16T03:56:39Z
336:695:696
Multidimensional generalized-ensemble algorithms for complex systems
Mitsutake, Ayori
32371
Okamoto, Yuko
32372
molecular electronic states
organic compounds
potential energy functions
We give general formulations of the multidimensional multicanonical algorithm, simulated tempering, and replica-exchange method.We generalize the original potential energy function E0 by adding any physical quantity V of interest as a new energy term. These multidimensional generalized-ensemble algorithms then perform a random walk not only in E0 space but also in V space. Among the three algorithms, the replica-exchange method is the easiest to perform because the weight factor is just a product of regular Boltzmann-like factors, while the weight factors for the multicanonical algorithm and simulated tempering are not a priori known. We give a simple procedure for obtaining the weight factors for these two latter algorithms, which uses a short replica-exchange simulation and the multiple-histogram reweighting techniques. As an example of applications of these algorithms, we have performed a two-dimensional replica-exchange simulation and a two-dimensional simulated-tempering simulation using an -helical peptide system. From these simulations, we study the helix-coil transitions of the peptide in gas phase and in aqueous solution. © 2009 American Institute of Physics.
journal article
American Institite of Physics
2009-06-04
application/pdf
THE JOURNAL OF CHEMICAL PHYSICS
21
130
214105
214105
http://hdl.handle.net/2237/12622
http://dx.doi.org/10.1063/1.3127783
0021-9606
https://nagoya.repo.nii.ac.jp/record/10779/files/JChemPhys_130_214105.pdf
eng
https://doi.org/10.1063/1.3127783
Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.