[CP2K-user] [CP2K:18823] Ehrenfest dynamics: Glycine

[Victor Volkov]

Good day.
I am exploring molecular dynamics under field.
I set glycine at the center of a box,
and suggested Ehrenfest dynamics with a time step of about 0.04 fs,
while the custom field file sets the external field to ZERO. 
The simulation proceeds alright, till the time-frame 500, after which
there is a peculiar structural "expansion".
*Q1: Would you comment this?*
Also, I attach a fragment of the momentum file:
CP2K prints reference point position to be "chaotic",
while I select REFERENCE COAC: since the atomic charges of the glycine, 
the reference point should be next to the C-alpha atom. 
*Q2:  would you comment on the usage of the setting I selected?  *
Thank you.
Victor

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