Promoting transparency and reproducibility in enhanced molecular simulations.
- Author(s): PLUMED consortium
- et al.
Published Web Locationhttps://doi.org/10.1038/s41592-019-0506-8
© 2019, Springer Nature America, Inc. 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.