Understanding advanced molecular simulation
Summary
This course introduces advanced molecular simulation techniques such as Monte Carlo and Molecular dynamics in different ensembles, free energy calculations, rare events, Configurational-bias Monte Carlo etc.
Content
The course will be given in five blocks, each covers a topic and ends with an assignment to carry out some simulations.
- [Weeks 1-3] Computational Carpentry and Statistical Thermodynamics
- [Weeks 4-5] Basic Monte Carlo and Molecular Dynamics
- [Weeks 6-9] Monte Carlo and Molecular dynamics in different ensembles
- [Week 7] semester break
- [Weeks 10-13] Free energy calculations and rare events
- [Weeks 14-15] Special topics
Keywords
molecular simulation, molecular dynamics, Monte Carlo simulation
Learning Prerequisites
Recommended courses
knowledge on statistical thermodynamics, some basic programming skills
Assessment methods
The mark will be a: assignments given during the course (60%) and reports + oral presentation of 2 blocks (40%)
Resources
Bibliography
D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications, 2nd ed. (Academic Press, San Diego, 2002)
Ressources en bibliothèque
Moodle Link
Dans les plans d'études
- Semestre: Printemps
- Forme de l'examen: Pendant le semestre (session d'été)
- Matière examinée: Understanding advanced molecular simulation
- Cours: 2 Heure(s) hebdo x 14 semaines
- Projet: 1 Heure(s) hebdo x 14 semaines
- Type: optionnel
- Semestre: Printemps
- Forme de l'examen: Pendant le semestre (session d'été)
- Matière examinée: Understanding advanced molecular simulation
- Cours: 2 Heure(s) hebdo x 14 semaines
- Projet: 1 Heure(s) hebdo x 14 semaines
- Type: optionnel
- Semestre: Printemps
- Forme de l'examen: Pendant le semestre (session d'été)
- Matière examinée: Understanding advanced molecular simulation
- Cours: 2 Heure(s) hebdo x 14 semaines
- Projet: 1 Heure(s) hebdo x 14 semaines
- Type: optionnel
- Semestre: Printemps
- Forme de l'examen: Pendant le semestre (session d'été)
- Matière examinée: Understanding advanced molecular simulation
- Cours: 2 Heure(s) hebdo x 14 semaines
- Projet: 1 Heure(s) hebdo x 14 semaines
- Type: optionnel
- Semestre: Printemps
- Forme de l'examen: Pendant le semestre (session d'été)
- Matière examinée: Understanding advanced molecular simulation
- Cours: 2 Heure(s) hebdo x 14 semaines
- Projet: 1 Heure(s) hebdo x 14 semaines
- Type: optionnel
Semaine de référence
| Lu | Ma | Me | Je | Ve | |
| 8-9 | |||||
| 9-10 | |||||
| 10-11 | |||||
| 11-12 | |||||
| 12-13 | |||||
| 13-14 | |||||
| 14-15 | |||||
| 15-16 | |||||
| 16-17 | |||||
| 17-18 | |||||
| 18-19 | |||||
| 19-20 | |||||
| 20-21 | |||||
| 21-22 |
Légendes:
Cours
Exercice, TP
Projet, labo, autre