The CP2K project : input section THERMOSTAT

Section THERMOSTAT

Index of all sections. This section is located at __ROOT__%MOTION%MD%KG_COEFF%THERMOSTAT.

Specify thermostat type and parameters controlling the thermostat. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

TYPE
thermostat NOSE
Specify the thermostat used for the constant temperature ensembles.
This optional keyword expects a keyword. Default value: NOSE
valid keywords:
  • NOSE: Uses the Nose-Hoover thermostat.
  • CSVR: Uses the canonical sampling through velocity rescaling.
REGION
REGION (GLOBAL||MOLECULE||MASSIVE||DEFINED||NONE)
Determines the region each thermostat is attached to.
This optional keyword expects a keyword. Default value: GLOBAL
valid keywords: GLOBAL, MOLECULE, MASSIVE, DEFINED, NONE


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