Promoting transparency and reproducibility in enhanced molecular simulations
Access Status
Open access
Authors
Bonomi, M.
Bussi, G.
Camilloni, C.
Tribello, G.A.
Banáš, 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.
Drobot, V.
Ensing, B.
Ferguson, A.L.
Filizola, M.
Fraser, J.S.
Fu, H.
Gasparotto, P.
Gervasio, F.L.
Giberti, F.
Gil-Ley, A.
Giorgino, T.
Heller, G.T.
Hocky, G.M.
Iannuzzi, M.
Invernizzi, M.
Jelfs, K.E.
Jussupow, A.
Kirilin, E.
Laio, A.
Limongelli, V.
Lindorff-Larsen, K.
Löhr, T.
Marinelli, F.
Martin-Samos, L.
Masetti, M.
Meyer, R.
Michaelides, A.
Molteni, C.
Morishita, T.
Nava, M.
Paissoni, C.
Papaleo, E.
Parrinello, M.
Pfaendtner, J.
Piaggi, P.
Piccini, G.M.
Pietropaolo, A.
Pietrucci, F.
Pipolo, S.
Provasi, D.
Quigley, D.
Raiteri, Paolo
Raniolo, S.
Rydzewski, J.
Salvalaglio, M.
Sosso, G.C.
Spiwok, V.
Šponer, J.
Swenson, D.W.H.
Tiwary, P.
Valsson, O.
Vendruscolo, M.
Voth, G.A.
White, A.
Date
2019Type
Journal Article
Metadata
Show full item recordCitation
Bonomi, M. and Bussi, G. and Camilloni, C. and Tribello, G.A. and Banáš, P. and Barducci, A. and Bernetti, M. et al. 2019. Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods. 16 (8): pp. 670-673.
Source Title
Nature Methods
ISSN
Faculty
Faculty of Science and Engineering
School
School of Molecular and Life Sciences (MLS)
Collection
Abstract
© 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.