Promoting transparency and reproducibility in enhanced molecular simulations
Promoting transparency and reproducibility in enhanced molecular simulations
About this item
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Author / Creator
PLUMED consortium , The PLUMED consortium , Bonomi, Massimiliano , Bussi, Giovanni , Camilloni, Carlo , Tribello, Gareth A , Banáš, Pavel , Barducci, Alessandro , Bernetti, Mattia , Bolhuis, Peter G , Bottaro, Sandro , Branduardi, Davide , Capelli, Riccardo , Carloni, Paolo , Ceriotti, Michele , Cesari, Andrea , Chen, Haochuan , Chen, Wei , Colizzi, Francesco , De, Sandip , De La Pierre, Marco , Donadio, Davide , Drobot, Viktor , Ensing, Bernd , Ferguson, Andrew L , Filizola, Marta , Fraser, James S , Fu, Haohao , Gasparotto, Piero , Gervasio, Francesco Luigi , Giberti, Federico , Gil-Ley, Alejandro , Giorgino, Toni , Heller, Gabriella T , Hocky, Glen M , Iannuzzi, Marcella , Invernizzi, Michele , Jelfs, Kim E , Jussupow, Alexander , Kirilin, Evgeny , Laio, Alessandro , Limongelli, Vittorio , Lindorff-Larsen, Kresten , Löhr, Thomas , Marinelli, Fabrizio , Martin-Samos, Layla , Masetti, Matteo , Meyer, Ralf , Michaelides, Angelos , Molteni, Carla , Morishita, Tetsuya , Nava, Marco , Paissoni, Cristina , Papaleo, Elena , Parrinello, Michele , Pfaendtner, Jim , Piaggi, Pablo , Piccini, GiovanniMaria , Pietropaolo, Adriana , Pietrucci, Fabio , Pipolo, Silvio , Provasi, Davide , Quigley, David , Raiteri, Paolo , Raniolo, Stefano , Rydzewski, Jakub , Salvalaglio, Matteo , Gabriele Cesare Sosso , Spiwok, Vojtěch , Šponer, Jiří , Swenson, David W H , Tiwary, Pratyush , Valsson, Omar , Vendruscolo, Michele , Voth, Gregory A and White, Andrew
Publisher
New York: Nature Publishing Group US
Journal title
Language
English
Formats
Publication information
Publisher
New York: Nature Publishing Group US
Subjects
More information
Scope and Contents
Contents
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.
Alternative Titles
Full title
Promoting transparency and reproducibility in enhanced molecular simulations
Authors, Artists and Contributors
Author / Creator
The PLUMED consortium
Bonomi, Massimiliano
Bussi, Giovanni
Camilloni, Carlo
Tribello, Gareth A
Banáš, Pavel
Barducci, Alessandro
Bernetti, Mattia
Bolhuis, Peter G
Bottaro, Sandro
Branduardi, Davide
Capelli, Riccardo
Carloni, Paolo
Ceriotti, Michele
Cesari, Andrea
Chen, Haochuan
Chen, Wei
Colizzi, Francesco
De, Sandip
De La Pierre, Marco
Donadio, Davide
Drobot, Viktor
Ensing, Bernd
Ferguson, Andrew L
Filizola, Marta
Fraser, James S
Fu, Haohao
Gasparotto, Piero
Gervasio, Francesco Luigi
Giberti, Federico
Gil-Ley, Alejandro
Giorgino, Toni
Heller, Gabriella T
Hocky, Glen M
Iannuzzi, Marcella
Invernizzi, Michele
Jelfs, Kim E
Jussupow, Alexander
Kirilin, Evgeny
Laio, Alessandro
Limongelli, Vittorio
Lindorff-Larsen, Kresten
Löhr, Thomas
Marinelli, Fabrizio
Martin-Samos, Layla
Masetti, Matteo
Meyer, Ralf
Michaelides, Angelos
Molteni, Carla
Morishita, Tetsuya
Nava, Marco
Paissoni, Cristina
Papaleo, Elena
Parrinello, Michele
Pfaendtner, Jim
Piaggi, Pablo
Piccini, GiovanniMaria
Pietropaolo, Adriana
Pietrucci, Fabio
Pipolo, Silvio
Provasi, Davide
Quigley, David
Raiteri, Paolo
Raniolo, Stefano
Rydzewski, Jakub
Salvalaglio, Matteo
Gabriele Cesare Sosso
Spiwok, Vojtěch
Šponer, Jiří
Swenson, David W H
Tiwary, Pratyush
Valsson, Omar
Vendruscolo, Michele
Voth, Gregory A
White, Andrew
Identifiers
Primary Identifiers
Record Identifier
TN_cdi_hal_primary_oai_HAL_hal_03135913v1
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_hal_primary_oai_HAL_hal_03135913v1
Other Identifiers
ISSN
1548-7091
E-ISSN
1548-7105
DOI
10.1038/s41592-019-0506-8
