CSVR PERIOD: Difference between revisions

Latest revision as of 21:47, 27 October 2023

CSVR_PERIOD = [real]
Default: CSVR_PERIOD = 0

Description: Time scale of the CSVR thermostat in terms of the number of MD steps.

CSVR_PERIOD sets the time scale ( $\tau$ ) of the CSVR thermostat. It is expressed in terms of the number of MD steps and must be interpreted in combination with the time step set by POTIM. Typically, CSVR_PERIOD should take the values corresponding to 2-2000 fs, whereby the smaller the value, the more aggressive the thermostating. The special setting CSVR_PERIOD=0 generates the NVE ensemble.

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-{{TAG|CSVR_PERIOD}} sets the time scale (<math>\tau</math>) of the [[CSVR thermostat|CSVR thermostat]] {{TAG|CSVR_thermostat}}. It is expressed in terms of the number of MD steps and must be interpreted in combination with the time step set by {{TAG|POTIM}}.  Typically, {{TAG|CSVR_PERIOD}} should take the values corresponding to 2-2000 fs, whereby the smaller the value, the more aggressive the thermostating. The special setting {{TAG|CSVR_PERIOD}}=0 generates the NVE ensemble.
+{{TAG|CSVR_PERIOD}} sets the time scale (<math>\tau</math>) of the [[CSVR thermostat|CSVR thermostat]]. It is expressed in terms of the number of MD steps and must be interpreted in combination with the time step set by {{TAG|POTIM}}.  Typically, {{TAG|CSVR_PERIOD}} should take the values corresponding to 2-2000 fs, whereby the smaller the value, the more aggressive the thermostating. The special setting {{TAG|CSVR_PERIOD}}=0 generates the NVE ensemble.
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