LANGEVIN

References: Ricci2003, Khne2007, 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]

Keyword descriptions

GAMMA: real = 0.00000000E+000 [fs^-1]

Usage: gamma 0.001

Gamma parameter for the Langevin dynamics (LD) [Edit on GitHub]

NOISY_GAMMA: real = 0.00000000E+000 [fs^-1]

Aliases: NOISYGAMMA

Usage: Noisy_Gamma 4.0E-5

References: Khne2007

Imaginary Langevin Friction term for LD with noisy forces. [Edit on GitHub]

SHADOW_GAMMA: real = 0.00000000E+000 [fs^-1]

Aliases: SHADOWGAMMA

Usage: Shadow_Gamma 0.001

References: Rengaraj2020

Shadow Langevin Friction term for LD with noisy forces in order to adjust Noisy_Gamma. [Edit on GitHub]