Section LANGEVIN

• Controls the set of parameters to run a Langevin MD. The integrator used follows that given in the article by Ricci et al. The user can define regions in the system where the atoms inside undergoes Langevin MD, while those outside the regions undergoes NVE Born Oppenheimer MD. To define the regions, the user should use THERMAL_REGION subsection of MOTION%MD. The theory for Langevin MD involving sub-regions can be found in articles by Kantorovitch et al. All the references can be found in the links below.

• Section path: CP2K_INPUT / MOTION / MD / LANGEVIN

• This section cannot be repeated.

• This section cites the following references: [Kantorovich2008] [Kantorovich2008b] [Ricci2003]

• Subsections

  • none

• Keywords

  • GAMMA
  • NOISY_GAMMA
  • SHADOW_GAMMA

• Keyword descriptions

  GAMMA
  	GAMMA {Real}
  	Gamma parameter for the Langevin dynamics (LD)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [fs^-1]

  NOISY_GAMMA
  	NOISY_GAMMA {Real}
  	Imaginary Langevin Friction term for LD with noisy forces.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [fs^-1]
  	Alias names for this keyword: NOISYGAMMA
  	This keyword cites the following reference: [Kuhne2007]

  SHADOW_GAMMA
  	SHADOW_GAMMA {Real}
  	Shadow Langevin Friction term for LD with noisy forces in order to adjust Noisy_Gamma.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [fs^-1]
  	Alias names for this keyword: SHADOWGAMMA
  	This keyword cites the following reference: [Kuhne2007]