Section NORMALMODE

• Controls the normal mode transformation

• Section path: CP2K_INPUT / MOTION / PINT / NORMALMODE

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • GAMMA
  • MODEFACTOR
  • Q_BEAD
  • Q_CENTROID

• Keyword descriptions

  GAMMA
  	GAMMA {Real}
  	mass scale factor for non-centroid degrees of freedom, naming convention according to Witt, 2008, doi.org/10.1063/1.3125009
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.00000000E+000

  MODEFACTOR
  	MODEFACTOR {Real}
  	mass scale factor for non-centroid degrees of freedom
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  Q_BEAD
  	Q_BEAD {Real}
  	Value of the thermostat mass of non-centroid degrees of freedom
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  Q_CENTROID
  	Q_CENTROID {Real}
  	Value of the thermostat mass of centroid degree of freedom
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000