@article{oai:nagoya.repo.nii.ac.jp:00010779,
 author = {Mitsutake, Ayori and Okamoto, Yuko},
 issue = {21},
 journal = {THE JOURNAL OF CHEMICAL PHYSICS},
 month = {Jun},
 note = {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.},
 pages = {214105--214105},
 title = {Multidimensional generalized-ensemble algorithms for complex systems},
 volume = {130},
 year = {2009}
}