NHC_NS

NHC_NS = [integer]
Default: NHC_NS = 1|3|7

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

The RESPA steps used in in propagation of thermostat variables in Nosé-Hoover–chain (NHC) thermostat are treated by Suzuki-Yoshida scheme, whereby each step is subdivided further into NHC_NS parts. First, fourth, and sixth order schemes with, respectively, 1, 3, and 7 steps are supported.

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