LANGEVIN

References: Ricci2003, Kühne2007, Rengaraj2020

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. [Edit on GitHub]

Keywords

GAMMA
NOISY_GAMMA
SHADOW_GAMMA

Keyword descriptions

GAMMA

Type: real
Default: 0.00000000E+000 [fs^-1]
Usage: gamma 0.001

Description: Gamma parameter for the Langevin dynamics (LD)

Mentions: ⭐Molecular Dynamics

[Edit on GitHub]

NOISY_GAMMA

Type: real
Default: 0.00000000E+000 [fs^-1]
Aliases: NOISYGAMMA
Usage: Noisy_Gamma 4.0E-5

Description: Imaginary Langevin Friction term for LD with noisy forces.

References: Kühne2007

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SHADOW_GAMMA

Type: real
Default: 0.00000000E+000 [fs^-1]
Aliases: SHADOWGAMMA
Usage: Shadow_Gamma 0.001

Description: Shadow Langevin Friction term for LD with noisy forces in order to adjust Noisy_Gamma.

References: Rengaraj2020

[Edit on GitHub]