Section THERMAL_REGION

• Define regions where different initialization and control of the temperature is used. When MOTION%MD%ENSEMBLE is set to LANGEVIN, this section controls if the atoms defined inside and outside the thermal regions should undergo Langevin MD or NVE Born-Oppenheimer MD. The theory behind Langevin MD using different regions can be found in articles by Kantorovitch et al. listed below.

• Section path: CP2K_INPUT / MOTION / MD / THERMAL_REGION

• This section cannot be repeated.

• This section cites the following references: [Kantorovich2008] [Kantorovich2008b]

• Subsections

  • DEFINE_REGION
  • PRINT

• Keywords

  • DO_LANGEVIN_DEFAULT
  • FORCE_RESCALING

• Keyword descriptions

  DO_LANGEVIN_DEFAULT
  	DO_LANGEVIN_DEFAULT {Logical}
  	If ENSEMBLE is set to LANGEVIN, controls whether the atoms NOT defined in the thermal regions to undergo langevin MD or not. If not, then the atoms will undergo NVE Born-Oppenheimer MD.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  FORCE_RESCALING
  	FORCE_RESCALING {Logical}
  	Control the rescaling ot the velocities in all the regions, according to the temperature assigned to each reagion, when RESTART_VELOCITY in EXT_RESTART is active.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.