[CP2K-user] molecule crushes

FGamez fga... at gmail.com
Tue May 4 16:30:55 UTC 2021


Dear users.
I have been running BOMD of several isolated charged molecular complexes 
for some years without problems during the (production) trajectory.
Recently, for some complexes, I obverved the complex crushing after some 
steps. 
Enclosed find the input file and a screenshot where you can observed the 
sudden crush of the system.
Do you have any suggestion of the reason behind this behaviour?
Kind regards
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