Uncertainty quantification in classical molecular dynamics

HIGHLIGHTS

• who: Peter V. Coveney and collaborators from the Centre Computational Science, University College London, Gordon Street, London WC H AJ, UK have published the article: Uncertainty quantification in classical molecular dynamics, in the Journal: (JOURNAL) of 24/08/2022
• what: The aim of this paper is to assess the reproducibility and intrinsic uncertainty of molecular dynamics simulation. From the investigations , the authors observe that the properties one computes from molecular dynamics trajectories appear superficially to be described by a Gaussian random process (GRP) with a normal distribution denoted by N(μ,σ 2 ), characterized by average μ and . . .
  

   

  

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