NHC PERIOD: Difference between revisions

Latest revision as of 08:28, 10 September 2023

NHC_PERIOD = [real]
Default: NHC_PERIOD = 40

Description: Time scale of the Nosé-Hoover chain in terms of the number of MD steps.

NHC_PERIOD sets the time scale ( $\tau$ ) of the Nosé-Hoover–chain thermostat NHC_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. The setting NHC_PERIOD=0 corresponds will generate the NVE ensemble.

Tip: The value of NHC_PERIOD should correspond to a characteristic time scale in the system. If this is unknown, NHC_PERIOD should be set to a value between 20 and 200.

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 {{DISPLAYTITLE:NHC_PERIOD}}
-{{TAGDEF|NHC_NCHAINS|[real]|40}}
+{{TAGDEF|NHC_PERIOD|[real]|40}}
 Description: Time scale of the [[NHC thermostat|Nosé-Hoover chain]] in terms of the number of MD steps.
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 ----
-{{TAG|NHC_PERIOD}} sets the time scale (<math>\tau</math>) of the [[NHC thermostat|Nosé-Hoover–chain thermostat]] {{TAG|NHC_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}}.
+{{TAG|NHC_PERIOD}} sets the time scale (<math>\tau</math>) of the [[NHC thermostat|Nosé-Hoover–chain thermostat]] {{TAG|NHC_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}}. The setting {{TAG|NHC_PERIOD}}=0 corresponds will generate the NVE ensemble.
 {{NB|tip|The value of {{TAG|NHC_PERIOD}} should correspond to a characteristic time scale in the system. If this is unknown, {{TAG|NHC_PERIOD}} should be set to a value between 20 and 200.}}
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