[CP2K-user] Forces in BOMD calculations

Dmitrii Nikolaev dmitrii.... at gmail.com
Wed Apr 8 17:59:26 UTC 2020

Dear collegues,

I am running the Born-Oppenheimer molecular dynamics, and I notice that the 
sum of the forces on all atoms of my molecule is non-zero. However, as I 
understand for the NVE ensemble the total force should be zero? What is the 
reason for this force? 

Thank you in advance,
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