Section AD_LANGEVIN

• Parameters of the adaptive-Langevin thermostat. Known to work with NVT ensemble, but not tested with other ensembles. Also tested with FIXED_ATOMS constraints, but may not work with other constraints (restraints should be OK, but haven't been well tested)

• Section path: CP2K_INPUT / MOTION / MD / SHELL / THERMOSTAT / AD_LANGEVIN

• This section cannot be repeated.

• This section cites the following reference: [Jones2011]

• Subsections

  • CHI
  • MASS

• Keywords

  • TIMECON_LANGEVIN
  • TIMECON_NH

• Keyword descriptions

  TIMECON_LANGEVIN
  	TIMECON_LANGEVIN {Real}
  	Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+003
  	Default unit: [fs]

  TIMECON_NH
  	TIMECON_NH {Real}
  	Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+003
  	Default unit: [fs]