Section KG_COEFF

• coefficent parameters needed to perform a kg-pol md run

• Section path: CP2K_INPUT / MOTION / MD / KG_COEFF

• This section cannot be repeated and can be optional.

• Subsections

  • COORD
  • RESTART_INDEX
  • STORAGE
  • THERMOSTAT
  • VELOCITY

• Keywords

  • ENSEMBLE
  • MASS
  • TEMPERATURE

• Keyword descriptions

  ENSEMBLE
  	ENSEMBLE NVT
  	md ensemble for KG-POL coefficients
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NVT
  	List of valid keywords: NVE NVT

  MASS
  	MASS 1.0
  	mass of the KG-POL coeffs if storage is global
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00
  	Default unit: [m_e]

  TEMPERATURE
  	TEMPERATURE 1.0
  	Target temperature for the KG-POL coeffs
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00
  	Default unit: [K]