[CP2K-user] [CP2K:18279] Meaning of SHADOW_GAMMA

Amit Gupta amit.welcomes.u at gmail.com
Mon Jan 2 22:41:04 UTC 2023

Following the conversation of this thread: 

I did a parameter sweep of my system using FIST dynamics, and determined 
GAMMA = 0.35

yields best thermostat stability in my system. The paper mentioned in above 
conversation however uses slightly different terminology of Gamma_L 
(Langevin friction) and Gamma_D(intrinsic friction). And their values are 
rather low (1e-8 for Gamma_D and 0 for Gamma_L ). I would like to understand

1. How are GAMMA, NOISY_GAMMA, and SHADOW_GAMMA are related to Gamma_L and 
2. Does the value I got (0.3 and 1e-5) pass the initial smell test? Or do 
they look non-physical (I mostly use Nose thermostat but needs to use 
Langevin for this study for replicating a paper)? 

Thank you

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