Weighted histogram analysis method for multiple short-time metadynamics simulations

Junichi Ono, Hiromi Nakai*


研究成果: Article査読

7 被引用数 (Scopus)


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.

ジャーナルChemical Physics Letters
出版ステータスPublished - 2020 7月 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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