Weighted histogram analysis method for multiple short-time metadynamics simulations

Junichi Ono, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

4 被引用数 (Scopus)

抄録

An efficient calculation scheme for obtaining free energy surfaces (FESs) in chemical or biological systems from multiple metadynamics (metaD) simulations was developed. In this study, the biased probability distributions of the collective variables and other degrees of freedom were separately calculated in multiple short-time metaD simulations using the reweighting method. The corresponding equilibrium probability distribution was finally constructed using the weighted histogram analysis method (WHAM). This method was applied for the conformational transitions of alanine dipeptide in the gas phase as an illustrative application. The results confirmed that this method was feasible for efficiently generating the converged FES.

本文言語English
論文番号137384
ジャーナルChemical Physics Letters
751
DOI
出版ステータスPublished - 2020 7 16

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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