Understanding advanced molecular simulation

CH-420 / 4 credits

Teacher: Smit Berend

Language: 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.

  1. [Weeks 1-3] Computational Carpentry and Statistical Thermodynamics
  2. [Weeks 4-5] Basic Monte Carlo and Molecular Dynamics
  3. [Weeks 6-9] Monte Carlo and Molecular dynamics in different ensembles
  4. [Week 7] semester break
  5. [Weeks 10-13] Free energy calculations and rare events
  6. [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
  • Lecture: 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
  • Lecture: 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
  • Lecture: 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
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Project: 1 Hour(s) per week x 14 weeks
  • Type: optional

Reference week

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