Studies

201
Compulsory

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This course presents methods to compute thermodynamic and kinetic properties from molecular simulation data. Methods to generate such data are discussed, complementing the courses "Methods of molecular simulations" and "Molecular simulation II", respectively.

Topics:

  • brief repetition of statistical mechanics: ensembles, phase space, equilibrium distribution;
  • Metropolis and Markov chain Monte-Carlo; Molecular dynamics;
  • Hybrid Monte-Carlo;
  • Transition matrix;
  • Langevin dynamics, Correlation functions and other data analysis methods

This course presents methods to compute thermodynamic and kinetic properties from molecular simulation data. Methods to generate such data are discussed, complementing the courses "Methods of molecular simulations" and "Molecular simulation II", respectively.

Topics:

  • brief repetition of statistical mechanics: ensembles, phase space, equilibrium distribution;
  • Metropolis and Markov chain Monte-Carlo; Molecular dynamics;
  • Hybrid Monte-Carlo;
  • Transition matrix;
  • Langevin dynamics, Correlation functions and other data analysis methods

Cross-language

201 157
Compulsory

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AncillaryCourses

Computational Molecular Physics

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