Section DEFINE_REGION

• This section provides the possibility to define arbitrary region

• Section path: CP2K_INPUT / MOTION / MD / THERMAL_REGION / DEFINE_REGION

• This section can be repeated.

• Subsections

  • none

• Keywords

  • DO_LANGEVIN
  • LIST
  • TEMPERATURE
  • TEMP_TOL

• Keyword descriptions

  DO_LANGEVIN
  	DO_LANGEVIN {Logical}
  	When ENSEMBLE is set to LANGEVIN, Controls whether the atoms in the thermal region should undergo Langevin MD. If not, then they 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: .TRUE.

  LIST
  	LIST {Integer} ... or a range {Integer}..{Integer}
  	Specifies a list of atoms belonging to the region.
  	This keyword can be repeated and it expects a list of integers.

  TEMPERATURE
  	TEMPERATURE {Real}
  	The temperature in K used to initialize the velocities of the atoms in this region
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [K]

  TEMP_TOL
  	TEMP_TOL {Real}
  	Maximum accepted temperature deviation from the expected value for this region. If temp_tol=0 no rescaling is performed
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [K]