Nanotechnology

Biology

Operating system

Sampling (signal processing)

Computational chemistry

Chemistry

Profiling (computer programming)

Materials science

Data science

Transparency (behavior)

Computer science

Molecular dynamics

Computational biology

Computer security

Chromatography

Telecommunications

Detector

Reproducibility

Nature Methods

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.

Promoting transparency and reproducibility in enhanced molecular simulations