Coursebooks

Understanding advanced molecular simulation

CH-420

Lecturer(s) :

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

In the programs

Reference week

 MoTuWeThFr
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     
Under construction
 
      Lecture
      Exercise, TP
      Project, other

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  • Autumn semester
  • Winter sessions
  • Spring semester
  • Summer sessions
  • Lecture in French
  • Lecture in English
  • Lecture in German