Software Tools for Computational Science

This course will not be offered in the academic year 2020/21

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COURSE OBJECTIVES

• Knowledge of compilation of molecular simulation codes
• Preparation of inputs for molecular simulations
• Running of molecular simulations on standard workstations and supercomputers
• Analysis of the data obtained from a molecular simulation
• Presentation of the results for an oral communication

COURSE DESCRIPTION
This is an "hands-on" course in which we study software programs used to run and analyse computer simulations in chemistry and biology. In particular, we focus on visualisation of molecules, tools to set up and analyse atomistic and coarse grained simulations. Lectures are alternated with practical sessions to familiarise with the software programs.

LEARNING METHODS
Teaching method: tutorial sessions + hands-on sessions on the codes Problem-Based Learning Team-Based Learning Group discussion

EXAMINATION INFORMATION
The course will be evaluated through assignments and a final oral presentation with the support of slides prepared by the student

REFERENCES

• The material needed for this course will be offered by the teacher