Promoting transparency and reproducibility in enhanced molecular simulations

The PLUMED consortium

Research output: Contribution to journalComment/debateResearchpeer-review

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
Pages (from-to)670-673
Number of pages4
JournalNature methods
Volume16
Issue number8
DOIs
Publication statusPublished - 1 Aug 2019

ASJC Scopus subject areas

  • Biotechnology
  • Biochemistry
  • Molecular Biology
  • Cell Biology

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