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CCS Seminar
Friday - January 21, 2011
12:00 noon

Jaegil Kim - Sr. Postdoctoral Associate
Chemistry Department
Boston University

"Enhanced Sampling Algorithms for Complex Energy Landscape Systems"

In this talk, various enhanced sampling algorithms targeted to accelerate the convergence of Monte Carlo and molecular dynamics simulations in complex energy landscapes will be outlined with applications to model proteins, atomic clusters, and statistical spin models. A synergistic combination of the generalized ensemble sampling with the replica exchange and simulated tempering scheme, particularly suited to strong phase transitions, will be discussed with an emphasis on its ability of directly sampling phase-mixed configurations in spin systems.




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