Promoting transparency and reproducibility in enhanced molecular simulations

Promoting transparency and reproducibility in enhanced molecular simulations

© 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 reproducibili...

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Main 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.
Format: Journal Article
Language:English
Published: NATURE PUBLISHING GROUP 2019
Subjects:
Science & Technology
Life Sciences & Biomedicine
Biochemical Research Methods
Biochemistry & Molecular Biology
DYNAMICS
Online Access:http://hdl.handle.net/20.500.11937/77070

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