Promoting transparency and reproducibility in enhanced molecular simulations

The PLUMED consortium

Research output: Contribution to journalComment/debate

Abstract

The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.

Original languageEnglish (US)
Pages (from-to)670-673
Number of pages4
JournalNature methods
Volume16
Issue number8
DOIs
StatePublished - Aug 1 2019

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ASJC Scopus subject areas

  • Biotechnology
  • Biochemistry
  • Molecular Biology
  • Cell Biology

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