This course aims at providing students with the necessary competences for performing classical Molecular Dynamics in an completely autonomous way, using state of the art scientific tools.
During
the simulations, students will put in practice the concepts of the
underlying physics previously taught in the theoretical course of
Statistical Mechanics.
At the end of the course the students will be able to:
- Operate the necessary software using text commands and basic scripting, both locally and remotely
- Build some molecular structures and assign corresponding force fields
- Perform complete molecular simulations, including the usual execution steps, monitoring and results recovering
- Extract physical meaningful results from output files, using specific tools
- Identify and understand physical phenomena that can, and cannot, be present during simulations, depending on the theoretical approximations, the statistical ensemble, ad the force field type and parameters"
- Enseignant: David Gregoire
- Enseignant: Christelle Miqueu