Fiches de cours

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Understanding advanced molecular simulation

CH-420

Enseignant(s) :

Smit Berend

Langue:

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

Resources

Bibliography

D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications, 2nd ed. (Academic Press, San Diego, 2002)

 

Ressources en bibliothèque

• Understanding molecular simulation : from algorithms to applications / Frenkel