Weighted histogram analysis method for multiple short-time metadynamics simulations

Junichi Ono, Hiromi Nakai

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Article number137384
JournalChemical Physics Letters
Volume751
DOIs
Publication statusPublished - 2020 Jul 16

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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