[CP2K-user] [CP2K:19202] Question on TRPMD

awer...@gmail.com aweresiuk at gmail.com
Thu Aug 17 17:47:43 UTC 2023

Dear all,

I would like to explore TRPMD in CP2K, by running low-temperature TR-PIMD 
simulations for a small molecular crystal, say some small amino acid. 

I have few questions:

is it possible to run TRPMD and then extract VDOSes from autocorrelation 
function of the centroid? Can I use it then as an external trajectory and 
recalculate wannier functions to approximate dipole moments / polarization 
and calculate indrared response?

Is it possible to couple it with accelerated thermostatting like GLE?

Does CP2K print forces across the trajectory of the centroid?

Many thanks,

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