Enhanced sampling techniques for spin and biomolecular simulations by Yuko Okamoto

Tuesday 16 Sept 2014, 14:00 → 17:00 Asia/Tokyo

Suzuki Umetaro Hall (RIKEN Wako)

Dates: 2:00 p.m., September 16th (Tue.) 9月16日（火）　午後2時より Place: Suzuki Umetaro Hall　 鈴木梅太郎ホール Lecturer: Prof. Yuko Okamoto (Nagoya University) Tittle: Enhanced sampling techniques for spin and biomolecular simulatios Abstract: Conventional Monte Carlo (MC) and molecular dynamics (MD) simulations of complex systems are greatly hampered by the multiple-minima problem, where the simulations tend to get trapped in some of a huge number of local-minimum-energy states. In order to overcome this difficulty, we have been advocating the uses of generalized-ensemble algorithms which are based on non-Boltzmann weight factors (for reviews, see, e.g., Refs. [1-3]). With these algorithms we can explore a wide range of the configurational space. The advantage of generalized-ensemble algorithms such as multicanonical algorithm (MUCA), simulated tempering (ST), and replica-exchange method (REM) lies in the fact that from only one simulation run, one can obtain various thermodynamic quantities as functions of temperature and other parameters of the system. Recently, we have given a general formulation for multidimensional MUCA, ST, and REM [4]. In this talk, I will present the recent results of various applications of generalized-ensemble algorithms to complex systems [5-8]. [1] A. Mitsutake, Y. Sugita, and Y. Okamoto, Biopolymers 60, 96 (2001). [2] A. Mitsutake, Y. Mori, and Y. Okamoto, in Biomolecular Simulations: Methods and Protocols, L. Monticelli and E. Salonen (eds.) (Humana Press, New York, 2012) pp. 153-195. [3] T. Yoda, Y. Sugita, and Y. Okamoto, in Advances in Experimental Medicine and Biology, Vol. 805, K.-L. Han, Xin Zhang, and M.-J. Yang (eds.) (Springer, Berlin, 2014) pp. 1-27. [4] A. Mitsutake and Y. Okamoto, J. Chem. Phys. 130, 214105 (2009). [5] Y. Mori and Y. Okamoto, J. Phys, Soc. Jpn. 79, 074003 (2010). [6] T. Nagai and Y. Okamoto, Phys. Rev. E 86, 056705 (2012). [7] Y. Mori and Y. Okamoto, Phys. Rev. E 87, 023301 (2013). [8] H. Kokubo, T. Tanaka, and Y. Okamoto, J. Comput. Chem. 34, 2601 (2013). Prior to the colloquium, three short talks by iTHES members will be presented as follows; 14:00-14:15 N. Yamanaka (iTHES-phys) "Search for CP violation beyond standard model in nuclear few-body system” 14:15-14:30 T. Shirakawa (iTHES-cond) "Impurity quantum phase transition and entanglement spectrum of a magnetic impurity in graphene” 14:30-14:45 K. Maeda (iTHES-bio) "Box-ball systems and matrix eigenvalue algorithms” 14:45-15:00 break 15:00- Y. Okamoto (Nagoya University) Theoretical Science Colloquium