Andersen thermostat: Difference between revisions

Revision as of 15:05, 24 May 2019

In the approach proposed by Andersen^[1] the system is thermally coupled to a fictitious heat bath with the desired temperature. The coupling is represented by stochastic collisions that act occasionally on randomly selected particles. In particular the momentum of the lucky particle at every collision step is instantaneously chosen at random from the Boltzmann distribution at the selected temperature. The collision probability is defined as an average number of collisions per atom and time-step and the collision frequency occurs with the following distribution

${\displaystyle P(t)=\nu e^{-\nu t}. }$

This quantity can be controlled by the flag ANDERSEN_PROB. The total number of collisions with the heat-bath is written in the file REPORT for each MD step.

↑ Cite error: Invalid <ref> tag; no text was provided for refs named Andersen80

[Andersen80-1] Cite error: Invalid <ref> tag; no text was provided for refs named Andersen80

[1]

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+In the approach proposed by Andersen<ref name="Andersen80"/> the system is thermally coupled to a fictitious heat bath with the desired temperature. The coupling is represented by stochastic collisions that act occasionally on randomly selected particles. In particular the momentum of the ''lucky'' particle at every collision step is instantaneously chosen at random from the Boltzmann distribution at the selected temperature. The collision probability is defined as an average number of collisions per atom and time-step and the collision frequency occurs with the following distribution
+<math>
+P(t)=\nu e^{-\nu t}.
+</math>
+This quantity can be controlled by the flag {{TAG|ANDERSEN_PROB}}. The total number of collisions with the heat-bath is written in the file {{FILE|REPORT}} for each MD step.
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