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MCCCS Towhee (Algorithm)

 

 

Summary
    This section contains a series of essays discussing topics related to the algorithms that power the Towhee program.

Essays
  • Monte Carlo primer with general background information about the Monte Carlo method. A good place to start if you are relatively new to molecular simulation.
  • Chemical Potential detailed description of the many slightly different flavors of Chemical Potential computed in Towhee. Please read this essay before you attempt a Grand Canonical simulation. Chemical potential of polyatomic molecules is a complex topic and one that leads to a great deal of confusion and mistakes.
  • Configurational-bias Monte Carlo is the primary algorithm used to sample molecule conformations in Towhee.
  • Pressure detailed description of the different algorithms used to compute pressure in Towhee.

 

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Send comments to: Marcus G. Martin

Last updated: October 21, 2008