NHC_NRESPA

NHC_NRESPA = [integer]
Default: NHC_NRESPA = 1

Description: The number of subdivisions of the integration step used in propagation of thermostat variables in Nosé-Hoover–chain (NHC) thermostat.

NHC_NRESPA sets the number of subdivisions of the integration step used in propagation of thermostat variables in Nosé-Hoover–chain (NHC) 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.

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