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
In the programs
- Semester: Spring
- Exam form: During the semester (summer session)
- Subject examined: Understanding advanced molecular simulation
- Courses: 2 Hour(s) per week x 14 weeks
- Project: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Spring
- Exam form: During the semester (summer session)
- Subject examined: Understanding advanced molecular simulation
- Courses: 2 Hour(s) per week x 14 weeks
- Project: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Spring
- Exam form: During the semester (summer session)
- Subject examined: Understanding advanced molecular simulation
- Courses: 2 Hour(s) per week x 14 weeks
- Project: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Spring
- Exam form: During the semester (summer session)
- Subject examined: Understanding advanced molecular simulation
- Courses: 2 Hour(s) per week x 14 weeks
- Project: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Spring
- Exam form: During the semester (summer session)
- Subject examined: Understanding advanced molecular simulation
- Courses: 2 Hour(s) per week x 14 weeks
- Project: 1 Hour(s) per week x 14 weeks
- Type: optional