Cuby: An Integrative Framework for Computational Chemistry

0460809 - ÚOCHB 2017 RIV US eng J - Článek v odborném periodiku
Řezáč, Jan
Cuby: An Integrative Framework for Computational Chemistry.
Journal of Computational Chemistry. Roč. 37, č. 13 (2016), s. 1230-1237. ISSN 0192-8651. E-ISSN 1096-987X
Grant CEP: GA ČR GP13-01214P
Institucionální podpora: RVO:61388963
Klíčová slova: software framework * workflow automation * QM/MM * datasets * Ruby
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.229, rok: 2016

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.
Trvalý link: http://hdl.handle.net/11104/0260801