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 / Bonomi, M., Bussi, G., Camilloni, C., Tribello, G.A., Banas, P., Barducci, A., Bernetti, M., Bolhuis, P.G., Bottaro, S., Branduardi, D., Capelli, R., Carloni, P., Ceriotti, M., Cesari, A., Chen, H., Chen, W., Colizzi, F., De, S., De La Pierre, M., Donadio, D., et al.. - In: NATURE METHODS. - ISSN 1548-7091. - 16:8(2019), pp. 670-673. [10.1038/s41592-019-0506-8]
Promoting transparency and reproducibility in enhanced molecular simulations
Bonomi M.;Piccini G.;
2019
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.
| File | Dimensione | Formato | |
|---|---|---|---|
|
s41592-019-0506-8-3.pdf
Accesso riservato
Tipologia:
VOR - Versione pubblicata dall'editore
Dimensione
685.39 kB
Formato
Adobe PDF
|
685.39 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
