Runtime Steering of Molecular Dynamics Simulations Through In Situ Analysis and Annotation of Collective Variables. Caino-Lores, S., Cuendet, M., Marquez, J., Kots, E., Estrada, T., Deelman, E., Weinstein, H., & Taufer, M. In Proceedings of the Platform for Advanced Scientific Computing Conference, of PASC '23, New York, NY, USA, 2023. Association for Computing Machinery. Funding Acknowledgments: NSF 1741057, 1841758, 2138811 and 2223704![Runtime Steering of Molecular Dynamics Simulations Through In Situ Analysis and Annotation of Collective Variables [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi bibtex @InProceedings{ lores-pasc-2023,
Author = {Caino-Lores, Silvina and Cuendet, Michel and Marquez, Jack
and Kots, Ekaterina and Estrada, Trilce and Deelman, Ewa
and Weinstein, Harel and Taufer, Michela},
Title = {Runtime Steering of Molecular Dynamics Simulations Through
In Situ Analysis and Annotation of Collective Variables},
Year = {2023},
ISBN = {9798400701900},
Publisher = {Association for Computing Machinery},
Address = {New York, NY, USA},
URL = {https://doi.org/10.1145/3592979.3593420},
DOI = {10.1145/3592979.3593420},
BookTitle = {Proceedings of the Platform for Advanced Scientific
Computing Conference},
articleno = {21},
numpages = {11},
Keywords = {molecular dynamics, scientific workflows, collective
variables, simulation ensembles, in situ analysis},
Location = {Davos, Switzerland},
Series = {PASC '23},
Note = {Funding Acknowledgments: NSF 1741057, 1841758, 2138811 and
2223704}
}
Downloads: 0
{"_id":"NuWCqMNuxxp3JBXah","bibbaseid":"cainolores-cuendet-marquez-kots-estrada-deelman-weinstein-taufer-runtimesteeringofmoleculardynamicssimulationsthroughinsituanalysisandannotationofcollectivevariables-2023","author_short":["Caino-Lores, S.","Cuendet, M.","Marquez, J.","Kots, E.","Estrada, T.","Deelman, E.","Weinstein, H.","Taufer, M."],"bibdata":{"bibtype":"inproceedings","type":"inproceedings","author":[{"propositions":[],"lastnames":["Caino-Lores"],"firstnames":["Silvina"],"suffixes":[]},{"propositions":[],"lastnames":["Cuendet"],"firstnames":["Michel"],"suffixes":[]},{"propositions":[],"lastnames":["Marquez"],"firstnames":["Jack"],"suffixes":[]},{"propositions":[],"lastnames":["Kots"],"firstnames":["Ekaterina"],"suffixes":[]},{"propositions":[],"lastnames":["Estrada"],"firstnames":["Trilce"],"suffixes":[]},{"propositions":[],"lastnames":["Deelman"],"firstnames":["Ewa"],"suffixes":[]},{"propositions":[],"lastnames":["Weinstein"],"firstnames":["Harel"],"suffixes":[]},{"propositions":[],"lastnames":["Taufer"],"firstnames":["Michela"],"suffixes":[]}],"title":"Runtime Steering of Molecular Dynamics Simulations Through In Situ Analysis and Annotation of Collective Variables","year":"2023","isbn":"9798400701900","publisher":"Association for Computing Machinery","address":"New York, NY, USA","url":"https://doi.org/10.1145/3592979.3593420","doi":"10.1145/3592979.3593420","booktitle":"Proceedings of the Platform for Advanced Scientific Computing Conference","articleno":"21","numpages":"11","keywords":"molecular dynamics, scientific workflows, collective variables, simulation ensembles, in situ analysis","location":"Davos, Switzerland","series":"PASC '23","note":"Funding Acknowledgments: NSF 1741057, 1841758, 2138811 and 2223704","bibtex":"@InProceedings{\t lores-pasc-2023,\n Author\t= {Caino-Lores, Silvina and Cuendet, Michel and Marquez, Jack\n\t\t and Kots, Ekaterina and Estrada, Trilce and Deelman, Ewa\n\t\t and Weinstein, Harel and Taufer, Michela},\n Title\t\t= {Runtime Steering of Molecular Dynamics Simulations Through\n\t\t In Situ Analysis and Annotation of Collective Variables},\n Year\t\t= {2023},\n ISBN\t\t= {9798400701900},\n Publisher\t= {Association for Computing Machinery},\n Address\t= {New York, NY, USA},\n URL\t\t= {https://doi.org/10.1145/3592979.3593420},\n DOI\t\t= {10.1145/3592979.3593420},\n BookTitle\t= {Proceedings of the Platform for Advanced Scientific\n\t\t Computing Conference},\n articleno\t= {21},\n numpages\t= {11},\n Keywords\t= {molecular dynamics, scientific workflows, collective\n\t\t variables, simulation ensembles, in situ analysis},\n Location\t= {Davos, Switzerland},\n Series\t= {PASC '23},\n Note\t\t= {Funding Acknowledgments: NSF 1741057, 1841758, 2138811 and\n\t\t 2223704}\n}\n\n","author_short":["Caino-Lores, S.","Cuendet, M.","Marquez, J.","Kots, E.","Estrada, T.","Deelman, E.","Weinstein, H.","Taufer, M."],"bibbaseid":"cainolores-cuendet-marquez-kots-estrada-deelman-weinstein-taufer-runtimesteeringofmoleculardynamicssimulationsthroughinsituanalysisandannotationofcollectivevariables-2023","role":"author","urls":{"Paper":"https://doi.org/10.1145/3592979.3593420"},"keyword":["molecular dynamics","scientific workflows","collective variables","simulation ensembles","in situ analysis"],"metadata":{"authorlinks":{}}},"bibtype":"inproceedings","biburl":"https://bibbase.org/f/ZMaacohF96s5ZkH2J/deelman-2023.bib","dataSources":["KtAnSew7xDKX8iw2q"],"keywords":["molecular dynamics","scientific workflows","collective variables","simulation ensembles","in situ analysis"],"search_terms":["runtime","steering","molecular","dynamics","simulations","through","situ","analysis","annotation","collective","variables","caino-lores","cuendet","marquez","kots","estrada","deelman","weinstein","taufer"],"title":"Runtime Steering of Molecular Dynamics Simulations Through In Situ Analysis and Annotation of Collective Variables","year":2023}