Cuby: An Integrative Framework for Computational Chemistry
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00460809" target="_blank" >RIV/61388963:_____/16:00460809 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/jcc.24312" target="_blank" >http://dx.doi.org/10.1002/jcc.24312</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.24312" target="_blank" >10.1002/jcc.24312</a>
Alternative languages
Result language
angličtina
Original language name
Cuby: An Integrative Framework for Computational Chemistry
Original language description
Cuby is a computational chemistry framework written in the Ruby programming language. It provides unified access to a wide range of computational methods by interfacing external software and it implements various protocols that operate on their results. Using structured input files, elementary calculations can be combined into complex workflows. For users, Cuby provides a unified and userfriendly way to automate their work, seamlessly integrating calculations carried out in different computational chemistry programs. For example, the QM/MM module allows combining methods across the inter-faced programs and the builtin molecular dynamics engine makes it possible to run a simulation on the resulting potential. For programmers, it provides high-level, object-oriented environment that allows rapid development and testing of new methods and computational protocols. The Cuby framework is available for download at http://cuby4.molecular.cz.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GP13-01214P" target="_blank" >GP13-01214P: Cuby - integrative software framework for computational chemistry</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Chemistry
ISSN
0192-8651
e-ISSN
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Volume of the periodical
37
Issue of the periodical within the volume
13
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
1230-1237
UT code for WoS article
000374707000009
EID of the result in the Scopus database
2-s2.0-84976209197