Studies

201
Compulsory

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This course teaches molecular simulation algorithms and techniques, in particular:

  • Optimisation of stationary points on the potential energy surface
  • Normal mode analysis
  • Computation of Minimum energy pathways -Implicit Solvent Methods
  • Electrostatic treatment
  • Molecular dynamics algorithm and integrators
  • Monte Carlo sampling
  • Thermostats and Barostats

Description:
Exercises will be computer based

Cross-language

201 159
Compulsory

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AncillaryCourses

Methods of Molecular Simulations

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