Related Experiment Video
Updated: Jul 29, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Dynamical origin of enhanced conformational searches of Tsallis statistics sampling
Jae Gil Kim1, Yoshifumi Fukunishi, Haruki Nakamura
1Japan Biological Information Research Center (JBIRC), Japan Biological Informatics Consortium, Aomi 2-41-6, Koto-ku, Tokyo 135-0064, Japan. jgkim@jbirc.aist.go.jp
Abstract:
The characteristic sampling dynamics of importance samplings driven by the Tsallis weight [C. Tsallis, J. Stat. Phys. 52, 479 (1988)] has been analyzed in terms of recently developed Langevin stochastic model by considering the effects of the density of states and the potential smoothing of the Tsallis transformation. Our study reveals that the fixed points, which are determined by the crossing points of the statistical temperature and the Tsallis effective temperature, play a critical role in overall dynamics of the Tsallis statistics sampling. The dynamical origin of enhanced conformational searches of the Tsallis weight has been investigated by unveiling the intimate relationship between the sampling dynamics and the stability change of corresponding fixed points. Based on this stochastic analysis, we propose one effective method to realize a broad energy distribution in the Tsallis statistics sampling by determining optimal Tsallis parameters systematically based on preliminary canonical samplings. The effectiveness of our method has been validated in the folding simulation of Met-Enkephalin and liquid-solid transition simulation of Lennard-Jones cluster systems.
More Related Videos
Related Concept Videos
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Thermal Sigmatropic Reactions: Overview
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
Entropy Changes Accompanying Specific Processes
Region of Convergence of Laplace Tarnsform
Consider a decaying exponential signal that begins at a specific time. When deriving its Laplace transform, the time-domain variable is replaced with a complex variable. This substitution...
Noncompartmental Analysis: Statistical Moment Theory

