Metropolis Monte Carlo: Difference between revisions
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MMC Simulations can be carried out in different ensembles. For the case of one-component systems the usual ensembles are: | MMC Simulations can be carried out in different ensembles. For the case of one-component systems the usual ensembles are: | ||
* Canonical ensemble (<math> NVT </math> ) | * [[Canonical ensemble]] (<math> NVT </math> ) | ||
* Isothermal-Isobaric ensemble (<math> NpT </math>) | * Isothermal-Isobaric ensemble (<math> NpT </math>) | ||
* Grand | * [[Grand canonical ensemble]] (<math> \mu V T </math>) | ||
The purpose of these techniques is to sample representative configurations of the system at the corresponding | The purpose of these techniques is to sample representative configurations of the system at the corresponding | ||
Revision as of 19:48, 19 February 2007
Metropolis Monte Carlo (MMC)
MMC Simulations can be carried out in different ensembles. For the case of one-component systems the usual ensembles are:
- Isothermal-Isobaric ensemble ()
The purpose of these techniques is to sample representative configurations of the system at the corresponding thermodynamic conditions.
The samplinng techniques make use the so-called pseudo- random number generators
Temperature
The temperature is usually fixed in MMC simulations, since in clasical statistics the kinetic degrees of freedom can be generally, integrated out.
However, it is possible to design procedures to perform MMC simulations in the microcanonic ensembe (NVE).
References
M.P. Allen and D.J. Tildesley , etc