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Cuby 4

Cuby - ruby framework for computational chemistry. Cuby is a computational chemistry framework written in ruby. For users, it provides an unified access to various computational methods available in difefrent software packages. For developers, Cuby is much more - it is a complex framework that provides object-oriented access to the data enetering the calculations and to their results, making it easy to create new computational protocols by combining existing blocks of the framework. More information on h...

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Cuby 4 | cuby4.molecular.cz Reviews

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Cuby - ruby framework for computational chemistry. Cuby is a computational chemistry framework written in ruby. For users, it provides an unified access to various computational methods available in difefrent software packages. For developers, Cuby is much more - it is a complex framework that provides object-oriented access to the data enetering the calculations and to their results, making it easy to create new computational protocols by combining existing blocks of the framework. More information on h...

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1 introduction

2 authors

3 download

4 installation

5 getting started

6 useful tips

7 reference keywords

8 protocols

9 interfaces

10 methods

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Cuby 4 | cuby4.molecular.cz Reviews

https://cuby4.molecular.cz

Cuby - ruby framework for computational chemistry. Cuby is a computational chemistry framework written in ruby. For users, it provides an unified access to various computational methods available in difefrent software packages. For developers, Cuby is much more - it is a complex framework that provides object-oriented access to the data enetering the calculations and to their results, making it easy to create new computational protocols by combining existing blocks of the framework. More information on h...

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cuby4.molecular.cz

1

Cuby 4

http://cuby4.molecular.cz/keywords.html

List of all keywords. Exponent in the damping function. Configuration: path to base of AMBER installation. When specified, user-provided input file (for the sander module) is used, othrevise, cuby is used to build the input. (The input must contain the commands to dump the results and gradient, see the input generated by cuby for reference.). Path to shared libraries used by amber. Amberhome (path to amber installation). Home (path to home directory). Cuby (path to cuby inctallation). Hirshfeld - Hirshfe...

2

Cuby 4

http://cuby4.molecular.cz/methods.html

List of computational methods available in cuby. Available methods (values of the 'method' keyword):. List of interfaces implementing each method can be found in documentation for a given method.

3

Cuby 4

http://cuby4.molecular.cz/interfaces.html

Interfaces implementing a calculation. Composite interfaces (combining child calculations). Modifier interfaces (potential added to the underlying calculation).

4

Cuby 4

http://cuby4.molecular.cz/protocols.html

Following computational protocols (entered as a value of the 'job' keyword in the input) are available:. Calculation of elementary quantities:. Calculation of composite quantities:. Charge transfer energy in non-covalent dimers. Calculation of heat of formation of a molecule. Interaction energy in non-covalent complexes. Calculation of threebody energy in non-covalent trimers. Uses Gaussian as extrenal driver. Nudged elastic band method for minimum energy path optimization.

5

Cuby 4

http://cuby4.molecular.cz/useful_tips.html

A part of the documentation, the automatically generated reference, is accessible from the commandline by calling the cuby4 script with arguments described here. Keep and reuse the original outputs. And delete large files. These outputs can be reused when cuby is run again. How it handles existing calculation directory is controlled by keyword existing calc dir. Comfortable editing of input files in vim. All credits to its original author):. GetYamlIndent() let lnum = v:lnum - 1 if lnum = 0 return 0 endi...

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bast.fr

Radovan Bast | Home Sweet Home

http://bast.fr/links

This is a semi-organized bookmark collection of pages which were either interesting to read or pages which looked like an interesting read for a rainy day. Cuby - ruby framework for computational chemistry. A list of common CMake antipatterns. Building Science with CMake. CMake: dependencies between targets and files and custom commands. Essay: Beating the averages. Free screencasts about the text editor Vim. Ten Habits of a Good Programmer. GCC and MSVC C Demangler. The Perry Bible Fellowship. Got 15 mi...

rbast.com

Radovan Bast | Home Sweet Home

http://www.rbast.com/links

This is a semi-organized bookmark collection of pages which were either interesting to read or pages which looked like an interesting read for a rainy day. Cuby - ruby framework for computational chemistry. A list of common CMake antipatterns. Building Science with CMake. CMake: dependencies between targets and files and custom commands. Essay: Beating the averages. Free screencasts about the text editor Vim. Ten Habits of a Good Programmer. GCC and MSVC C Demangler. The Perry Bible Fellowship. Got 15 mi...

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Incrementa la eficiencia de tu aire acondicionado. El mejor control remoto para aires acondicionados. Cuby es un dispositivo electrónico que se conecta a internet por medio de. Y controla tu equipo de aire acondicionado enviando. Como las de tu control remoto tradicional. Lo único que tienes que hacer, es colocar tu. En cualquier parte de la habitación donde se encuentre el equipo y podrás controlarlo y monitorear la temperatura del cuarto con tu celular o tablet en. Y estará listo para usarse. Cuby cuen...

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cuby4.molecular.cz

Cuby 4

Cuby - ruby framework for computational chemistry. Cuby is a computational chemistry framework written in ruby. For users, it provides an unified access to various computational methods available in difefrent software packages. For developers, Cuby is much more - it is a complex framework that provides object-oriented access to the data enetering the calculations and to their results, making it easy to create new computational protocols by combining existing blocks of the framework. More information on h...

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