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"PLUMED-NEST repository": strength and quality through community

31 July 2019
In Nature Methods, a Comment describes the initiative

A new platform for molecular simulation and a community of scientists ready to work together to promote transparency, reproducibility and quality is now a reality.  PLUMED is a 10-year-old plugin that was created by a small group of researchers.  It can be used to perform the molecular dynamics simulations that underly many of the most pioneering research projects in physics, chemistry, biology and materials science.  Molecular dynamics is useful as it provides a kind of computational microscope for understanding how the building blocks of matter behave. 

The PLUMED consortium, which is described in an article published in “Nature Methods”, expands the potential of this technique by establishing protocols that scientists can use to report their results. The consortium's mission is to maximise the impact of research by sharing data and methods.  This sharing done though a tool, the PLUMED-NEST repository, which is an archive into which all members can enter the data, files and protocols that are necessary to replicate the simulations present in their scientific publications. This repository offers distinct advantages in terms of innovation, the ease of access to knowledge and the training of the new generations of scholars. The article published in the prestigious journal carries the signature of the PLUMED Consortium which includes Giovanni Bussi of SISSA (Scuola Internazionale Superiore di Studi Avanzati), Massimiliano Bonomi of the Pasteur Institute of Paris, Carlo Camilloni of the University of Milan and Gareth A. Tribello of Queen’s University of Belfast among its leading promoters. (Image: