Optimal replica exchange method combined with Tsallis weight sampling.
A unified framework integrating the generalized ensemble sampling associated with the Tsallis weight [C. Tsallis, J. Stat. Phys. 52, 479 (1988)] and the replica exchange method (REM) has been proposed to accelerate the convergence of the conventional temperature REM (t-REM). Using the effective temperature formulation of the Tsallis weight sampling, it is shown that the average acceptance probability for configurational swaps between neighboring replicas in the combination of Tsallis weight sampling and REM (Tsallis-REM) is directly proportional to an overlap integral of the energy distributions of neighboring replicas as in the t-REM. Based on this observation, we suggest a robust method to select optimal Tsallis parameters in the conventional parametrization scheme and present new parametrization schemes for the Tsallis-REM, which significantly improves the acceptance of configurational swaps by systematically modulating energy overlaps between neighboring replicas. The distinguished feature of our method is that all relevant parameters in the Tsallis-REM are automatically determined from the equilibrium phase simulation using the t-REM. The overall performance of our method is explicitly demonstrated for various simulation conditions for the Lennard-Jones 31 atom clusters, exhibiting a double-funneled energy landscape.
Kim
Jaegil
J
Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA. jaegil@bu.edu
Straub
John E
JE
D000465:Algorithms; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics