期刊
PHYSICAL REVIEW E
卷 79, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.79.047701
关键词
molecular biophysics; molecular dynamics method; Monte Carlo methods; potential energy functions; probability; random processes; spin glasses
资金
- Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan
- Grants-in-Aid for Scientific Research in Priority Areas
We discuss multidimensional generalizations of multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential-energy function E-0 by adding any physical quantity V of interest as a new energy term with a coupling constant lambda. We then perform a multidimensional multicanonical simulation where a random walk in E-0 and V spaces is realized. We can alternately perform a multidimensional simulated-tempering simulation where a random walk in temperature T and parameter lambda is realized. The results of the multidimensional replica-exchange simulations can be used to determine the weight factors for these multidimensional multicanonical and simulated-tempering simulations.
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