Comprehensive support for chemistry computations in PL-Grid infrastructure

2014
book section
article
dc.abstract.enInSilicoLab for Chemistry with its experiments and QC Advisor are the tools assisting PL-Grid users in chemistry computations on grid infrastructure. The tools are designed to help the user at all stages of calculations – from the software choice and input data preparation, through job submission and monitoring to the retrieval of output files and analysis of results. General Quantum Chemistry experiment helps in launching QC computations on PL-Grid. A specialized tool – Trajectory Sculptor – is designed for manipulations with Molecular Dynamics trajectories and large sets of molecular structures in sequential computational experiments. QC Advisor collects information about availability of different computational methods in quantum-chemical programs and supports preparation of input files for the most popular software. The main idea behind the tools described in the paper is to reduce the effort needed to set-up the calculations, allowing users to focus on scientific content of their work.pl
dc.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.contributor.authorEilmes, Andrzej - 127871 pl
dc.contributor.authorSterzel, Mariuszpl
dc.contributor.authorSzepieniec, Tomaszpl
dc.contributor.authorKocot, Joannapl
dc.contributor.authorNoga, Klemenspl
dc.contributor.authorGolik, Maciejpl
dc.contributor.editorBubak, Marianpl
dc.contributor.editorKitowski, Jacekpl
dc.contributor.editorWiatr, Kazimierzpl
dc.date.accessioned2015-06-10T08:14:28Z
dc.date.available2015-06-10T08:14:28Z
dc.date.issued2014pl
dc.description.physical250-262pl
dc.description.publication0,86pl
dc.description.seriesLecture Notes in Computer Science
dc.description.seriesnumber8500
dc.identifier.eisbn978-3-319-10894-0pl
dc.identifier.isbn978-3-319-10893-3pl
dc.identifier.serieseissn1611-3349
dc.identifier.seriesissn0302-9743
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/9184
dc.languageengpl
dc.language.containerengpl
dc.pubinfoCham : Springer International Publishingpl
dc.rights.licencebez licencji
dc.subtypeArticlepl
dc.titleComprehensive support for chemistry computations in PL-Grid infrastructurepl
dc.title.containereScience on distributed computing infrastructure : achievements of PLGrid Plus domain-tpecific tervices and toolspl
dc.typeBookSectionpl
dspace.entity.typePublication
dc.abstract.enpl
InSilicoLab for Chemistry with its experiments and QC Advisor are the tools assisting PL-Grid users in chemistry computations on grid infrastructure. The tools are designed to help the user at all stages of calculations – from the software choice and input data preparation, through job submission and monitoring to the retrieval of output files and analysis of results. General Quantum Chemistry experiment helps in launching QC computations on PL-Grid. A specialized tool – Trajectory Sculptor – is designed for manipulations with Molecular Dynamics trajectories and large sets of molecular structures in sequential computational experiments. QC Advisor collects information about availability of different computational methods in quantum-chemical programs and supports preparation of input files for the most popular software. The main idea behind the tools described in the paper is to reduce the effort needed to set-up the calculations, allowing users to focus on scientific content of their work.
dc.affiliationpl
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
dc.contributor.authorpl
Eilmes, Andrzej - 127871
dc.contributor.authorpl
Sterzel, Mariusz
dc.contributor.authorpl
Szepieniec, Tomasz
dc.contributor.authorpl
Kocot, Joanna
dc.contributor.authorpl
Noga, Klemens
dc.contributor.authorpl
Golik, Maciej
dc.contributor.editorpl
Bubak, Marian
dc.contributor.editorpl
Kitowski, Jacek
dc.contributor.editorpl
Wiatr, Kazimierz
dc.date.accessioned
2015-06-10T08:14:28Z
dc.date.available
2015-06-10T08:14:28Z
dc.date.issuedpl
2014
dc.description.physicalpl
250-262
dc.description.publicationpl
0,86
dc.description.series
Lecture Notes in Computer Science
dc.description.seriesnumber
8500
dc.identifier.eisbnpl
978-3-319-10894-0
dc.identifier.isbnpl
978-3-319-10893-3
dc.identifier.serieseissn
1611-3349
dc.identifier.seriesissn
0302-9743
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/9184
dc.languagepl
eng
dc.language.containerpl
eng
dc.pubinfopl
Cham : Springer International Publishing
dc.rights.licence
bez licencji
dc.subtypepl
Article
dc.titlepl
Comprehensive support for chemistry computations in PL-Grid infrastructure
dc.title.containerpl
eScience on distributed computing infrastructure : achievements of PLGrid Plus domain-tpecific tervices and tools
dc.typepl
BookSection
dspace.entity.type
Publication

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