Tuesday, May 19, 2009

Advanced methods in final project

Here are some other ideas (perhaps more straightforward to implement) that would be acceptable as advanced methods in your final project. Keep in mind you only need to implement one if you do not do Ex 5:
  • Andersen thermostat in MD (note that this is not what we have used before--you will need to resample velocities from the Gaussian Maxwell-Boltzmann distribution using np.random.normal)
  • Berendsen thermostat in MD (you will need to rationalize a good value for the coupling constant tau)
  • any MC move that is not a usual (unbiased) single-particle displacement
  • block averaging analysis (to compute estimated errors in an observable)
  • computation of any histogram (e.g., computing any distribution -- you might examine how this changes with some parameter)
MSS

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