The CP2K project : input section LANGEVIN

Section LANGEVIN

Index of all sections. This section is located at __ROOT__%MOTION%MD%LANGEVIN.

Controls the set of parameters to run a Langevin MD. This section can not be repeated and can be optional.

This section cites following reference: [Ricci2003]

Subsections

None

Section keywords

Keyword descriptions

GAMMA
gamma 0.001
Gamma parameter for the Langevin dynamics (LD)
This optional keyword expects a real. Default unit: [fs^-1], default value: 0.0000000000000000E+00 fs^-1
NOISY_GAMMA
Noisy_Gamma 4.0E-5
Imaginary Langevin Friction term for LD with noisy forces.
This optional keyword expects a real. Default unit: [fs^-1], default value: 0.0000000000000000E+00 fs^-1
variants: NOISYGAMMA
This keyword cites following reference: [Kuhne2007]
SHADOW_GAMMA
Shadow_Gamma 0.001
Shadow Langevin Friction term for LD with noisy forces in order to adjust Noisy_Gamma.
This optional keyword expects a real. Default unit: [fs^-1], default value: 0.0000000000000000E+00 fs^-1
variants: SHADOWGAMMA
This keyword cites following reference: [Kuhne2007]


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