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 and can be optional.

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

  TEMP_FAST
  	TEMP_FAST 5.0
  	Temperature in K used to control the fast degrees of freedom
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TEMP_SLOW
  	TEMP_SLOW 5.0
  	Temperature in K used to control the slow degrees of freedom
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TEMP_TOL_FAST
  	TEMP_TOL 0.0
  	Maximum accepted temperature deviation from the expected value, for the fast motion.If 0, no rescaling is performed
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TEMP_TOL_SLOW
  	TEMP_TOL 0.0
  	Maximum accepted temperature deviation from the expected value, for the slow motion.If 0, no rescaling is performed
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]