NHC NRESPA: Difference between revisions
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{{TAGDEF|NHC_NRESPA|[integer]|1}} | {{TAGDEF|NHC_NRESPA|[integer]|1}} | ||
Description: The number of subdivisions of the integration step used in propagation of thermostat variables in [[ | Description: The number of subdivisions of the integration step used in propagation of thermostat variables in the [[Nosé-Hoover chain thermostat]]. | ||
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{{TAG|NHC_NRESPA}} sets the number of subdivisions of the integration step used in propagation of thermostat variables in | {{TAG|NHC_NRESPA}} sets the number of subdivisions of the integration step used in propagation of thermostat variables in the [[Nosé-Hoover chain thermostat. This might be needed in accurate calculations where, due to rapidly varying terms appearing in thermostat variables propagators could cause significant drifts of total energy (including energy contributions due to thermostat), which is a conserved quantity. | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|NHC_PERIOD}}, [[ | {{TAG|NHC_PERIOD}}, {{TAG|NHC_NS}}, [[Nosé-Hoover chain thermostat]] | ||
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[[Category:INCAR tag]][[Category:Thermostats]] | [[Category:INCAR tag]][[Category:Thermostats]] | ||
Latest revision as of 21:47, 17 October 2025
NHC_NRESPA = [integer]
Default: NHC_NRESPA = 1
Description: The number of subdivisions of the integration step used in propagation of thermostat variables in the Nosé-Hoover chain thermostat.
NHC_NRESPA sets the number of subdivisions of the integration step used in propagation of thermostat variables in the [[Nosé-Hoover chain thermostat. This might be needed in accurate calculations where, due to rapidly varying terms appearing in thermostat variables propagators could cause significant drifts of total energy (including energy contributions due to thermostat), which is a conserved quantity.
Related tags and articles
NHC_PERIOD, NHC_NS, Nosé-Hoover chain thermostat