Box movement in Adaptive Buffered Force QM/MM (AdBF-QM/MM)

Ivan Gladich igla... at
Thu Feb 23 08:15:42 UTC 2017

Dear all,

I am trying to model some surfactants on a liquid water slab using 
The system was pre-euilibrated using classical MD and I remove the CoM 
movement using


By the way, even after removing the CoM, the system experience some CoM 
The trajectory looks like "shaking". 
I placed the trajectory and the X,Y,Z-position of my QM atom (file 
 Br_pos.dat) together with my input at

Is this something excepted in QMMM due to the way in which forces are 

I remember, but I not sure, that the code should try place the QM dynamical 
region in order to avoid crossing with the PBC box.
But again, not sure of that...

Thank you for any possible help

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