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Fiches de cours
Understanding advanced molecular simulation
CH-420
Enseignant(s) :
Smit BerendLangue:
English
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
Dans les plans d'études
- SemestrePrintemps
- Forme de l'examenOral
- Crédits
4 - Matière examinée
Understanding advanced molecular simulation - Cours
2 Heure(s) hebdo x 14 semaines - Projet
1 Heure(s) hebdo x 14 semaines
- Semestre
- SemestrePrintemps
- Forme de l'examenOral
- Crédits
4 - Matière examinée
Understanding advanced molecular simulation - Cours
2 Heure(s) hebdo x 14 semaines - Projet
1 Heure(s) hebdo x 14 semaines
- Semestre
- SemestrePrintemps
- Forme de l'examenOral
- Crédits
4 - Matière examinée
Understanding advanced molecular simulation - Cours
2 Heure(s) hebdo x 14 semaines - Projet
1 Heure(s) hebdo x 14 semaines
- Semestre
- SemestrePrintemps
- Forme de l'examenOral
- Crédits
4 - Matière examinée
Understanding advanced molecular simulation - Cours
2 Heure(s) hebdo x 14 semaines - Projet
1 Heure(s) hebdo x 14 semaines
- Semestre
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 | CHB330 | ||||
17-18 | |||||
18-19 | CHB330 | ||||
19-20 | |||||
20-21 | |||||
21-22 |
Cours
Exercice, TP
Projet, autre
légende
- Semestre d'automne
- Session d'hiver
- Semestre de printemps
- Session d'été
- Cours en français
- Cours en anglais
- Cours en allemand