Section ADIABATIC_DYNAMICS

• Parameters used in canonical adiabatic free energy sampling (CAFES).

• Section path: CP2K_INPUT / MOTION / MD / ADIABATIC_DYNAMICS

• This section cannot be repeated.

• This section cites the following reference: [VandeVondele2002]

• Subsections

  • THERMOSTAT_FAST
  • THERMOSTAT_SLOW

• Keywords

  • N_RESP_FAST
  • TEMP_FAST
  • TEMP_SLOW
  • TEMP_TOL_FAST
  • TEMP_TOL_SLOW

• Keyword descriptions

  N_RESP_FAST
  	N_RESP_FAST {Integer}
  	number of respa steps for fast degrees of freedom
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  TEMP_FAST
  	TEMP_FAST {Real}
  	Temperature in K used to control the fast degrees of freedom
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [K]

  TEMP_SLOW
  	TEMP_SLOW {Real}
  	Temperature in K used to control the slow degrees of freedom
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [K]

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

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