Authors and Contact

Cuby is developed by Jan Řezáč at the Institute of Organic Chemistry and Biochemistry AS CR.

Parts of the framework were written by:

• Tomáš Kubař - core of the MD engine
• Jakub Klemsa - the PLBFGS optimizer and some other optimization-related code

An important contribution is also the testing of the development versions by many of my coworkers and collaborators.

How to cite Cuby

Any work based on calculations performed using Cuby should cite both the software and the paper where it was introduced:

• J. Řezáč, Cuby – ruby framework for computational chemistry, version 4, http://cuby4.molecular.cz
• J. Řezáč, J. Comput. Chem. 2016, 37, 1230–1237. DOI: 10.1002/jcc.24312

When the dataset protocol is used, or the datasets provided at the Cuby website are used, the following citation should be added:

• J. Řezáč, O. V. Kontkanen, M. Nováček, J. Chem. Phys. 2024, 160, 202501. DOI: 10.1063/5.0203372