ANDERSEN PROB: Difference between revisions
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|MDALGO}} | {{TAG|MDALGO}} | ||
== Example Calculations using this Tag == | |||
{{TAG|Constrained MD using a canonical ensemble}}, {{TAG|Constrained MD using a microcanonical ensemble}}, {{TAG|Standard relaxation}} | |||
== References == | == References == | ||
Revision as of 11:43, 21 February 2017
ANDERSEN_PROB = 0≤[real]≤1
Default: ANDERSEN_PROB = 0
Description: ANDERSEN_PROB sets the collision probability for the Anderson thermostat (in case VASP was compiled with -Dtbdyn).
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 impulsive forces that act occasionally on randomly selected particles. The collision probability is defined as an average number of collisions per atom and time-step. 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.
Note: Setting ANDERSEN_PROB=0 (i.e., no collisions with the heat-bath) generates the microcanonical (NVE) ensemble.
Related Tags and Sections
Example Calculations using this Tag
Constrained MD using a canonical ensemble, Constrained MD using a microcanonical ensemble, Standard relaxation