[CP2K-user] (Baro-)Thermo-statting and vib. spectra

mpol polynsk... at gmail.com
Fri Jan 31 09:21:08 UTC 2020

Dear users and developers,

Could you comment on (or, better, recommend literature on) simulating 
vibrational spectra by performing thermostatted (and barostatted) BOMD? 
When I perform autocorrelation function analysis of BOMD trajectories in 
TRAVIS, can BS and TS introduce artificial vibrations? Could you recommend 
some margins for coupling strength parameters, or, maybe, it's better to 
perform an NVE simulation at relaxed V and P?

With best regards,
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