- 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)
This blog serves as a central repository for information related to thermodynamics and statistical mechanics classes I teach at the University of California Santa Barbara, Department of Chemical Engineering. Comments are limited to undergraduate and graduate chemical engineering students at UCSB.
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:
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