[CP2K-user] Angular momentum not conserving during DFTB molecular dynamics.

[ar26... at gmail.com]

Dear CP2K users/developers,

I'm trying to perform a molecular dynamics using DFTB, however the systems 
starts to rotate very fast and it doesn't appear to conserve angular 
momentum as you can see in the xyz trajectory. Eventually, my molecules 
dissociates. Temperature, conserved quantity, kinetic and potential energy 
seems fine as shown in the plots attached. Any kind of suggestion regarding 
the input file to solve this problem will be appreciated. Thanks in advance,

Alejandro.    



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