The course is aimed at providing the students with basic and advanced tools for graphical analysis and representation of scientific data in computational chemistry. Examples of data analysis and graphic representation throughout the school progam will cover data insight, data plotting, visualizzation of chemical and biological structures with test cases and tutorials aimed at getting familiar with common graphical representation techniques. Presentation and tutorial of the most used applications and tools for graphic representation and manipulation of scientific data will be also presented. Special focus will be paid to analysis of chemical and biochemical structures in the background of molecular simulations (quantum-mechanics and classical). All lectures and tutorials will be performed on HPC resources equipped with state-of-art hardware and software. Certificate of attendance will be issued at the end of the school for each students.
Data analysis in Comp. Chemistry, data formats, Visualizzation and rendering of chemical structures.
Researchers and Ph.D. students in computational chemistry
Basic knowledge of unix environment