Promoting transparency and reproducibility in enhanced molecular simulations
| Authors |
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| Publication date | 08-2019 |
| Journal | Nature Methods |
| Volume | Issue number | 16 | 8 |
| Pages (from-to) | 670-673 |
| Number of pages | 4 |
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| 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. |
| Document type | Article |
| Language | English |
| Published at | https://doi.org/10.1038/s41592-019-0506-8 |
| Downloads |
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